From 6ec52ad1b4a1fd22d20349a22587000185f3e5e9 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Sofus=20Albert=20H=C3=B8gsbro=20Rose?= <sofus@sofusrose.com>
Date: Thu, 31 Aug 2023 20:30:18 +0200
Subject: [PATCH] scrape(update): Retrieved 2023-08-31.

---
 data/B2.lat                                   |    6 +
 data/L11.lat                                  |    6 +
 data/atomz.in                                 |  115 +
 data/bcc-oct.lat                              |    8 +
 data/bcc-tet.lat                              |   11 +
 data/bcc.lat                                  |    5 +
 data/diamond.lat                              |    6 +
 data/elements.in                              |   87 +
 data/fcc-oct.lat                              |    6 +
 data/fcc-octtet.lat                           |    8 +
 data/fcc-tet.lat                              |    7 +
 data/fcc.lat                                  |    5 +
 data/font.dat                                 | 6206 +++++++++++++++++
 data/hcp-oct.lat                              |   10 +
 data/hcp-tet.lat                              |   10 +
 data/hcp.lat                                  |    6 +
 data/masses.in                                |   85 +
 data/radii.in                                 |   88 +
 data/refs.txt                                 |    5 +
 data/rocksalt.lat                             |    6 +
 data/sc.lat                                   |    5 +
 data/sgte_elements.tdb                        |   76 +
 data/sgte_freee.tdb                           |  415 ++
 data/sgte_phases.tdb                          |   33 +
 data/sgte_web.tdb                             | 3080 ++++++++
 data/sqsdb/AUCU_L10/equiv.in                  |    1 +
 data/sqsdb/AUCU_L10/parentlat.in              |    1 +
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 .../bestcorr.out                              |   58 +
 .../bestsqs.out                               |   38 +
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 data/sqsdb/BCC_A2/sqsgen.in                   |    7 +
 data/sqsdb/BETASN_A5/notes.txt                |    1 +
 data/sqsdb/BETASN_A5/rndstr.skel              |    8 +
 data/sqsdb/BETASN_A5/rndstr.skel.sspp         |    8 +
 .../BETASN_A5/sqsdb_lev=0_b=1/bestsqs.out     |    8 +
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 .../sqsdb_lev=1_b=0.5,0.5/bestsqs.out         |   54 +
 .../sqsdb_lev=1_b=0.5,0.5/clusters.out        |  162 +
 data/sqsdb/BETASN_A5/sqsdb_lev=1_b=0.5,0.5/go |    3 +
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 .../job.in                                    |   11 +
 .../rndstr.in                                 |    8 +
 .../rndstrgrp.out                             |    9 +
 .../sqsparam.in                               |    1 +
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 .../sqsdb_lev=1_a=1_d=0.5,0.5/clusters.out    |  172 +
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 .../bestcorr.out                              |   33 +
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 .../rndstrgrp.out                             |   11 +
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 data/sqsdb/CDI2_C6/sqsgen.in                  |    4 +
 data/sqsdb/CHI_A12/notes.txt                  |    1 +
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 .../rndstr.in                                 |   38 +
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 .../rndstr.in                                 |   38 +
 .../rndstrgrp.out                             |   39 +
 data/sqsdb/CHI_A12/sqsgen.in                  |    4 +
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 data/sqsdb/CUPRITE_C3/rndstr.skel             |   13 +
 data/sqsdb/CUPRITE_C3/rndstr.skel.sspp        |   13 +
 .../sqsdb_lev=0_a=1_b=1/bestsqs.out           |   12 +
 .../CUPRITE_C3/sqsdb_lev=0_a=1_b=1/rndstr.in  |   13 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/bestcorr.out    |   26 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/bestsqs.out     |   54 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/clusters.out    |  178 +
 .../CUPRITE_C3/sqsdb_lev=1_a=0.5,0.5_b=1/go   |    3 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/job.in          |   11 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/rndstr.in       |   13 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/rndstrgrp.out   |   14 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/bestcorr.out    |   18 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/bestsqs.out     |   54 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/clusters.out    |  115 +
 .../CUPRITE_C3/sqsdb_lev=1_a=1_b=0.5,0.5/go   |    3 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/job.in          |   11 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/rndstr.in       |   13 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/rndstrgrp.out   |   14 +
 .../bestcorr.out                              |   25 +
 .../bestsqs.out                               |   54 +
 .../clusters.out                              |  167 +
 .../sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/go        |    3 +
 .../sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/job.in    |   11 +
 .../sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/rndstr.in |   13 +
 .../rndstrgrp.out                             |   14 +
 .../sqsparam.in                               |    1 +
 data/sqsdb/CUPRITE_C3/sqsgen.in               |    4 +
 data/sqsdb/CUPT_B22/rndstr.skel               |    9 +
 data/sqsdb/CUPT_B22/rndstr.skel.sspp          |    9 +
 .../CUPT_B22/sqsdb_lev=0_a=1_b=1/bestsqs.out  |    8 +
 .../CUPT_B22/sqsdb_lev=0_a=1_b=1/rndstr.in    |    9 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/bestcorr.out    |   22 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/bestsqs.out     |   38 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/clusters.out    |  140 +
 .../CUPT_B22/sqsdb_lev=1_a=0.5,0.5_b=1/go     |    3 +
 .../CUPT_B22/sqsdb_lev=1_a=0.5,0.5_b=1/job.in |   10 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/rndstr.in       |    9 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/rndstrgrp.out   |   10 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/bestcorr.out    |   22 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/bestsqs.out     |   38 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/clusters.out    |  140 +
 .../CUPT_B22/sqsdb_lev=1_a=1_b=0.5,0.5/go     |    3 +
 .../CUPT_B22/sqsdb_lev=1_a=1_b=0.5,0.5/job.in |   10 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/rndstr.in       |    9 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/rndstrgrp.out   |   10 +
 .../bestcorr.out                              |   39 +
 .../bestsqs.out                               |   38 +
 .../clusters.out                              |  264 +
 .../sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/go        |    3 +
 .../sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/job.in    |   10 +
 .../sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/rndstr.in |    9 +
 .../rndstrgrp.out                             |   10 +
 .../sqsparam.in                               |    1 +
 data/sqsdb/CUPT_B22/sqsgen.in                 |    4 +
 data/sqsdb/CUPT_L11/equiv.in                  |    1 +
 data/sqsdb/CUPT_L11/parentlat.in              |    1 +
 data/sqsdb/CUPT_L11/rndstr.skel               |    9 +
 data/sqsdb/CUPT_L11/rndstr.skel.sspp          |    9 +
 .../CUPT_L11/sqsdb_lev=0_a=1_b=1/bestsqs.out  |    8 +
 .../CUPT_L11/sqsdb_lev=0_a=1_b=1/rndstr.in    |    9 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/bestcorr.out    |   42 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/bestsqs.out     |   38 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/clusters.out    |  293 +
 .../CUPT_L11/sqsdb_lev=1_a=0.5,0.5_b=1/go     |    5 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/rndstr.in       |    9 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/rndstrgrp.out   |   10 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/bestcorr.out    |   42 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/bestsqs.out     |   38 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/clusters.out    |  293 +
 .../CUPT_L11/sqsdb_lev=1_a=1_b=0.5,0.5/go     |    2 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/rndstr.in       |    9 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/rndstrgrp.out   |   10 +
 .../bestcorr.out                              |   29 +
 .../bestsqs.out                               |   38 +
 .../clusters.out                              |  186 +
 .../sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/go        |    2 +
 .../sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/rndstr.in |    9 +
 .../rndstrgrp.out                             |   10 +
 data/sqsdb/CUPT_L11/sqsgen.in                 |    4 +
 data/sqsdb/DIAMOND_A4/coord.in                |    1 +
 data/sqsdb/DIAMOND_A4/rndstr.skel             |    8 +
 .../DIAMOND_A4/sqsdb_lev=0_c=1/bestsqs.out    |    8 +
 .../DIAMOND_A4/sqsdb_lev=0_c=1/rndstr.in      |    8 +
 .../sqsdb_lev=1_c=0.5,0.5/bestcorr.out        |   58 +
 .../sqsdb_lev=1_c=0.5,0.5/bestsqs.out         |   38 +
 .../sqsdb_lev=1_c=0.5,0.5/clusters.out        |  420 ++
 .../sqsdb/DIAMOND_A4/sqsdb_lev=1_c=0.5,0.5/go |    4 +
 .../DIAMOND_A4/sqsdb_lev=1_c=0.5,0.5/job.in   |   13 +
 .../sqsdb_lev=1_c=0.5,0.5/rndstr.in           |    8 +
 .../sqsdb_lev=1_c=0.5,0.5/sqsparam.in         |    1 +
 .../sqsdb_lev=2_c=0.75,0.25/bestcorr.out      |   58 +
 .../sqsdb_lev=2_c=0.75,0.25/bestsqs.out       |   38 +
 .../sqsdb_lev=2_c=0.75,0.25/clusters.out      |  420 ++
 .../DIAMOND_A4/sqsdb_lev=2_c=0.75,0.25/go     |    4 +
 .../DIAMOND_A4/sqsdb_lev=2_c=0.75,0.25/job.in |   13 +
 .../sqsdb_lev=2_c=0.75,0.25/rndstr.in         |    8 +
 .../sqsdb_lev=2_c=0.75,0.25/sqsparam.in       |    1 +
 .../bestcorr.out                              |   38 +
 .../bestsqs.out                               |   54 +
 .../clusters.out                              |  222 +
 .../sqsdb_lev=3_c=0.33333,0.33333,0.33333/go  |    4 +
 .../job.in                                    |   13 +
 .../rndstr.in                                 |    8 +
 .../sqsparam.in                               |    1 +
 .../sqsdb_lev=4_c=0.5,0.25,0.25/bestcorr.out  |  500 ++
 .../sqsdb_lev=4_c=0.5,0.25,0.25/bestsqs.out   |   38 +
 .../sqsdb_lev=4_c=0.5,0.25,0.25/clusters.out  | 3840 ++++++++++
 .../DIAMOND_A4/sqsdb_lev=4_c=0.5,0.25,0.25/go |    4 +
 .../sqsdb_lev=4_c=0.5,0.25,0.25/job.in        |   13 +
 .../sqsdb_lev=4_c=0.5,0.25,0.25/rndstr.in     |    8 +
 .../sqsdb_lev=4_c=0.5,0.25,0.25/sqsparam.in   |    1 +
 data/sqsdb/DIAMOND_A4/sqsgen.in               |    5 +
 data/sqsdb/FCC_A1/coord.in                    |    1 +
 data/sqsdb/FCC_A1/rndstr.skel                 |    5 +
 data/sqsdb/FCC_A1/sqsdb_lev=0_a=1/bestsqs.out |    7 +
 data/sqsdb/FCC_A1/sqsdb_lev=0_a=1/rndstr.in   |    5 +
 .../sqsdb_lev=1_a=0.5,0.5/bak/bestcorra.out   |   27 +
 .../sqsdb_lev=1_a=0.5,0.5/bak/bestcorrb.out   |    9 +
 .../sqsdb_lev=1_a=0.5,0.5/bak/bestsqsa.out    |   38 +
 .../sqsdb_lev=1_a=0.5,0.5/bak/bestsqsb.out    |   38 +
 .../FCC_A1/sqsdb_lev=1_a=0.5,0.5/bestcorr.out |   19 +
 .../FCC_A1/sqsdb_lev=1_a=0.5,0.5/bestsqs.out  |   38 +
 .../FCC_A1/sqsdb_lev=1_a=0.5,0.5/clusters.out |  130 +
 .../sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/job.in |   12 +
 .../FCC_A1/sqsdb_lev=1_a=0.5,0.5/rndstr.in    |    5 +
 .../sqsdb_lev=1_a=0.5,0.5/rndstrgrp.out       |    8 +
 .../FCC_A1/sqsdb_lev=1_a=0.5,0.5/sqsparam.in  |    1 +
 .../sqsdb_lev=2_a=0.75,0.25/bestcorr.out      |   19 +
 .../sqsdb_lev=2_a=0.75,0.25/bestsqs.out       |   38 +
 .../sqsdb_lev=2_a=0.75,0.25/clusters.out      |  121 +
 data/sqsdb/FCC_A1/sqsdb_lev=2_a=0.75,0.25/go  |    2 +
 .../FCC_A1/sqsdb_lev=2_a=0.75,0.25/job.in     |   12 +
 .../FCC_A1/sqsdb_lev=2_a=0.75,0.25/rndstr.in  |    5 +
 .../sqsdb_lev=2_a=0.75,0.25/rndstrgrp.out     |    8 +
 .../bestcorr.out                              |   28 +
 .../bestsqs.out                               |   42 +
 .../clusters.out                              |  320 +
 .../sqsdb_lev=3_a=0.33333,0.33333,0.33333/go  |    2 +
 .../job.in                                    |   12 +
 .../rndstr.in                                 |    5 +
 .../rndstrgrp.out                             |    8 +
 .../sqsdb_lev=4_a=0.5,0.25,0.25/bestcorr.out  |   46 +
 .../sqsdb_lev=4_a=0.5,0.25,0.25/bestsqs.out   |   38 +
 .../sqsdb_lev=4_a=0.5,0.25,0.25/clusters.out  |  320 +
 .../FCC_A1/sqsdb_lev=4_a=0.5,0.25,0.25/go     |    2 +
 .../FCC_A1/sqsdb_lev=4_a=0.5,0.25,0.25/job.in |   12 +
 .../sqsdb_lev=4_a=0.5,0.25,0.25/rndstr.in     |    5 +
 .../sqsdb_lev=4_a=0.5,0.25,0.25/rndstrgrp.out |    8 +
 .../sqsdb_lev=5_a=0.625,0.375/bestcorr.out    |   19 +
 .../sqsdb_lev=5_a=0.625,0.375/bestsqs.out     |   38 +
 .../sqsdb_lev=5_a=0.625,0.375/clusters.out    |  121 +
 .../sqsdb_lev=5_a=0.625,0.375/rndstr.in       |    5 +
 .../sqsdb_lev=5_a=0.625,0.375/rndstrgrp.out   |    8 +
 .../sqsdb_lev=5_a=0.875,0.125/bestcorr.out    |   19 +
 .../sqsdb_lev=5_a=0.875,0.125/bestsqs.out     |   38 +
 .../sqsdb_lev=5_a=0.875,0.125/clusters.out    |  121 +
 .../sqsdb_lev=5_a=0.875,0.125/rndstr.in       |    5 +
 .../sqsdb_lev=5_a=0.875,0.125/rndstrgrp.out   |    8 +
 data/sqsdb/FCC_A1/sqsgen.in                   |    7 +
 data/sqsdb/FE3AL_D03/rndstr.skel              |   12 +
 data/sqsdb/FE3AL_D03/rndstr.skel.sspp         |   12 +
 .../sqsdb_lev=0_a=1_b=1_c=1/bestsqs.out       |   10 +
 .../sqsdb_lev=0_a=1_b=1_c=1/rndstr.in         |   12 +
 .../bestcorr.out                              |   16 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1_c=1/bestsqs.out |   70 +
 .../clusters.out                              |  103 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1_c=1/go          |    3 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1_c=1/job.in      |    9 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1_c=1/rndstr.in   |   12 +
 .../rndstrgrp.out                             |   13 +
 .../bestcorr.out                              |   16 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5_c=1/bestsqs.out |   70 +
 .../clusters.out                              |  103 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5_c=1/go          |    3 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5_c=1/job.in      |    9 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5_c=1/rndstr.in   |   12 +
 .../rndstrgrp.out                             |   13 +
 .../bestcorr.out                              |   27 +
 .../sqsdb_lev=1_a=1_b=1_c=0.5,0.5/bestsqs.out |   70 +
 .../clusters.out                              |  186 +
 .../sqsdb_lev=1_a=1_b=1_c=0.5,0.5/go          |    3 +
 .../sqsdb_lev=1_a=1_b=1_c=0.5,0.5/job.in      |    9 +
 .../sqsdb_lev=1_a=1_b=1_c=0.5,0.5/rndstr.in   |   12 +
 .../rndstrgrp.out                             |   13 +
 .../sqsdb_lev=1_a=1_b=1_c=0.5,0.5/sqsparam.in |    1 +
 .../bestcorr.out                              |   19 +
 .../bestsqs.out                               |   70 +
 .../clusters.out                              |  124 +
 .../sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/go    |    3 +
 .../job.in                                    |    9 +
 .../rndstr.in                                 |   12 +
 .../rndstrgrp.out                             |   13 +
 .../sqsparam.in                               |    1 +
 .../bestcorr.out                              |   29 +
 .../bestsqs.out                               |   70 +
 .../clusters.out                              |  195 +
 .../sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/go    |    3 +
 .../job.in                                    |    9 +
 .../rndstr.in                                 |   12 +
 .../rndstrgrp.out                             |   13 +
 .../sqsparam.in                               |    1 +
 .../bestcorr.out                              |   25 +
 .../bestsqs.out                               |   70 +
 .../clusters.out                              |  171 +
 .../sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/go    |    3 +
 .../job.in                                    |    9 +
 .../rndstr.in                                 |   12 +
 .../rndstrgrp.out                             |   13 +
 .../sqsparam.in                               |    1 +
 data/sqsdb/FE3AL_D03/sqsgen.in                |    7 +
 data/sqsdb/FLUORITE_C1/rndstr.skel            |   10 +
 data/sqsdb/FLUORITE_C1/rndstr.skel.sspp       |   10 +
 .../sqsdb_lev=0_a=1_c=1/bestsqs.out           |    9 +
 .../FLUORITE_C1/sqsdb_lev=0_a=1_c=1/rndstr.in |   10 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/bestcorr.out    |   37 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/bestsqs.out     |   54 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/clusters.out    |  260 +
 .../FLUORITE_C1/sqsdb_lev=1_a=0.5,0.5_c=1/go  |    3 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/job.in          |   11 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/rndstr.in       |   10 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/rndstrgrp.out   |   11 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/sqsparam.in     |    1 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out    |   47 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/bestsqs.out     |   54 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/clusters.out    |  324 +
 .../FLUORITE_C1/sqsdb_lev=1_a=1_c=0.5,0.5/go  |    3 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/job.in          |   11 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/rndstr.in       |   10 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/rndstrgrp.out   |   11 +
 .../bestcorr.out                              |   27 +
 .../bestsqs.out                               |   54 +
 .../clusters.out                              |  183 +
 .../sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/go        |    3 +
 .../sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/job.in    |   11 +
 .../sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstr.in |   10 +
 .../rndstrgrp.out                             |   11 +
 .../sqsparam.in                               |    1 +
 data/sqsdb/FLUORITE_C1/sqsgen.in              |    4 +
 data/sqsdb/GA3PT5/go                          |    2 +
 data/sqsdb/GA3PT5/parentlat.in                |    1 +
 data/sqsdb/GA3PT5/rndstr.skel                 |   17 +
 data/sqsdb/GA3PT5/rndstr.sspp                 |   18 +
 .../GA3PT5/sqsdb_lev=0_aej=1_bh=1/bestsqs.out |   14 +
 .../GA3PT5/sqsdb_lev=0_aej=1_bh=1/rndstr.in   |   17 +
 .../sqsdb_lev=1_aej=0.5,0.5_bh=1/bestcorr.out |   66 +
 .../sqsdb_lev=1_aej=0.5,0.5_bh=1/bestsqs.out  |   38 +
 .../sqsdb_lev=1_aej=0.5,0.5_bh=1/clusters.out |  436 ++
 .../GA3PT5/sqsdb_lev=1_aej=0.5,0.5_bh=1/go    |    2 +
 .../sqsdb_lev=1_aej=0.5,0.5_bh=1/rndstr.in    |   17 +
 .../rndstrgrp.out                             |   19 +
 .../sqsdb_lev=1_aej=1_bh=0.5,0.5/bestcorr.out |   21 +
 .../sqsdb_lev=1_aej=1_bh=0.5,0.5/bestsqs.out  |   38 +
 .../sqsdb_lev=1_aej=1_bh=0.5,0.5/clusters.out |  129 +
 .../GA3PT5/sqsdb_lev=1_aej=1_bh=0.5,0.5/go    |    2 +
 .../sqsdb_lev=1_aej=1_bh=0.5,0.5/rndstr.in    |   17 +
 .../rndstrgrp.out                             |   19 +
 data/sqsdb/GA3PT5/sqsgen.in                   |    3 +
 data/sqsdb/GAMMA_L12/parentlat.in             |    1 +
 data/sqsdb/GAMMA_L12/rndstr.skel              |   11 +
 data/sqsdb/GAMMA_L12/rndstr.skel.sspp         |   11 +
 .../GAMMA_L12/sqsdb_lev=0_a=1_c=1/bestsqs.out |   10 +
 .../GAMMA_L12/sqsdb_lev=0_a=1_c=1/rndstr.in   |   11 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/bestcorr.out    |   10 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/bestsqs.out     |   38 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/clusters.out    |   62 +
 .../GAMMA_L12/sqsdb_lev=1_a=0.5,0.5_c=1/go    |    3 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/job.in          |   10 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/rndstr.in       |   11 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/rndstrgrp.out   |   12 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out    |   42 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out.0  |  155 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/bestsqs.out     |   38 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/clusters.out    |  290 +
 .../GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/go    |    3 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/job.in          |   10 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/rndstr.in       |   11 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/rndstrgrp.out   |   12 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/sqsparam.in     |    1 +
 .../bestcorr.out                              |   43 +
 .../bestsqs.out                               |   38 +
 .../clusters.out                              |  287 +
 .../sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/go        |    3 +
 .../sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/job.in    |   10 +
 .../sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstr.in |   11 +
 .../rndstrgrp.out                             |   12 +
 .../sqsparam.in                               |    1 +
 .../sqsdb_lev=3_a=0.75,0.25_c=1/bestcorr.out  |   11 +
 .../sqsdb_lev=3_a=0.75,0.25_c=1/bestsqs.out   |   70 +
 .../sqsdb_lev=3_a=0.75,0.25_c=1/rndstr.in     |   10 +
 .../sqsdb_lev=3_a=0.75,0.25_c=1/rndstrgrp.out |   12 +
 .../sqsdb_lev=3_a=1_c=0.75,0.25/bestcorr.out  |   24 +
 .../sqsdb_lev=3_a=1_c=0.75,0.25/bestsqs.out   |   70 +
 .../sqsdb_lev=3_a=1_c=0.75,0.25/rndstr.in     |   10 +
 .../sqsdb_lev=3_a=1_c=0.75,0.25/rndstrgrp.out |   12 +
 data/sqsdb/GAMMA_L12/sqsgen.in                |    6 +
 data/sqsdb/HCP_A3/coord.in                    |    1 +
 data/sqsdb/HCP_A3/rndstr.skel                 |    6 +
 data/sqsdb/HCP_A3/sqsdb_lev=0_c=1/bestsqs.out |    8 +
 data/sqsdb/HCP_A3/sqsdb_lev=0_c=1/rndstr.in   |    6 +
 .../HCP_A3/sqsdb_lev=1_c=0.5,0.5/bestcorr.out |   17 +
 .../HCP_A3/sqsdb_lev=1_c=0.5,0.5/bestsqs.out  |   38 +
 .../HCP_A3/sqsdb_lev=1_c=0.5,0.5/clusters.out |  108 +
 .../HCP_A3/sqsdb_lev=1_c=0.5,0.5/rndstr.in    |    6 +
 .../sqsdb_lev=1_c=0.5,0.5/rndstrgrp.out       |    9 +
 .../HCP_A3/sqsdb_lev=1_c=0.5,0.5/sqsparam.in  |    1 +
 .../sqsdb_lev=2_c=0.75,0.25/bestcorr.out      |   19 +
 .../sqsdb_lev=2_c=0.75,0.25/bestsqs.out       |   38 +
 .../sqsdb_lev=2_c=0.75,0.25/clusters.out      |  122 +
 data/sqsdb/HCP_A3/sqsdb_lev=2_c=0.75,0.25/go  |    2 +
 .../HCP_A3/sqsdb_lev=2_c=0.75,0.25/job.in     |   12 +
 .../HCP_A3/sqsdb_lev=2_c=0.75,0.25/rndstr.in  |    6 +
 .../sqsdb_lev=2_c=0.75,0.25/rndstrgrp.out     |    9 +
 .../bestcorr.out                              |   50 +
 .../bestsqs.out                               |   54 +
 .../clusters.out                              |  332 +
 .../sqsdb_lev=3_c=0.33333,0.33333,0.33333/go  |    2 +
 .../job.in                                    |   12 +
 .../rndstr.in                                 |    6 +
 .../rndstrgrp.out                             |    9 +
 .../sqsparam.in                               |    1 +
 .../sqsdb_lev=4_c=0.5,0.25,0.25/bestcorr.out  |   50 +
 .../sqsdb_lev=4_c=0.5,0.25,0.25/bestsqs.out   |   38 +
 .../sqsdb_lev=4_c=0.5,0.25,0.25/clusters.out  |  332 +
 .../HCP_A3/sqsdb_lev=4_c=0.5,0.25,0.25/go     |    2 +
 .../HCP_A3/sqsdb_lev=4_c=0.5,0.25,0.25/job.in |   12 +
 .../sqsdb_lev=4_c=0.5,0.25,0.25/rndstr.in     |    6 +
 .../sqsdb_lev=4_c=0.5,0.25,0.25/rndstrgrp.out |    9 +
 .../sqsdb_lev=5_c=0.625,0.375/bestcorr.out    |   19 +
 .../sqsdb_lev=5_c=0.625,0.375/bestsqs.out     |   70 +
 .../sqsdb_lev=5_c=0.625,0.375/clusters.out    |  122 +
 .../sqsdb/HCP_A3/sqsdb_lev=5_c=0.625,0.375/go |    2 +
 .../HCP_A3/sqsdb_lev=5_c=0.625,0.375/job.in   |   12 +
 .../sqsdb_lev=5_c=0.625,0.375/rndstr.in       |    6 +
 .../sqsdb_lev=5_c=0.625,0.375/rndstrgrp.out   |    9 +
 .../sqsdb_lev=5_c=0.875,0.125/bestcorr.out    |   19 +
 .../sqsdb_lev=5_c=0.875,0.125/bestsqs.out     |   70 +
 .../sqsdb_lev=5_c=0.875,0.125/clusters.out    |  122 +
 .../sqsdb/HCP_A3/sqsdb_lev=5_c=0.875,0.125/go |    2 +
 .../HCP_A3/sqsdb_lev=5_c=0.875,0.125/job.in   |   12 +
 .../sqsdb_lev=5_c=0.875,0.125/rndstr.in       |    6 +
 .../sqsdb_lev=5_c=0.875,0.125/rndstrgrp.out   |    9 +
 .../bestcorr.out                              |   50 +
 .../bestsqs.out                               |   70 +
 .../clusters.out                              |  332 +
 .../HCP_A3/sqsdb_lev=6_c=0.75,0.125,0.125/go  |    3 +
 .../sqsdb_lev=6_c=0.75,0.125,0.125/job.in     |   12 +
 .../sqsdb_lev=6_c=0.75,0.125,0.125/rndstr.in  |    6 +
 .../rndstrgrp.out                             |    9 +
 data/sqsdb/HCP_A3/sqsgen.in                   |    8 +
 data/sqsdb/HEUSLER_D022/parentlat.in          |    1 +
 data/sqsdb/HEUSLER_D022/rndstr.skel           |   12 +
 data/sqsdb/HEUSLER_D022/rndstr.skel.sspp      |   12 +
 .../sqsdb_lev=0_a=1_b=1_d=1/bestsqs.out       |   10 +
 .../sqsdb_lev=0_a=1_b=1_d=1/rndstr.in         |   12 +
 .../bestcorr.out                              |   13 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1_d=1/bestsqs.out |   38 +
 .../clusters.out                              |   81 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1_d=1/go          |    3 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1_d=1/job.in      |    9 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1_d=1/rndstr.in   |   12 +
 .../rndstrgrp.out                             |   13 +
 .../bestcorr.out                              |   13 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5_d=1/bestsqs.out |   38 +
 .../clusters.out                              |   81 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5_d=1/go          |    3 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5_d=1/job.in      |    9 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5_d=1/rndstr.in   |   12 +
 .../rndstrgrp.out                             |   13 +
 .../bestcorr.out                              |   31 +
 .../sqsdb_lev=1_a=1_b=1_d=0.5,0.5/bestsqs.out |   38 +
 .../clusters.out                              |  204 +
 .../sqsdb_lev=1_a=1_b=1_d=0.5,0.5/go          |    3 +
 .../sqsdb_lev=1_a=1_b=1_d=0.5,0.5/job.in      |    9 +
 .../sqsdb_lev=1_a=1_b=1_d=0.5,0.5/rndstr.in   |   12 +
 .../rndstrgrp.out                             |   13 +
 .../bestcorr.out                              |   42 +
 .../bestsqs.out                               |   38 +
 .../clusters.out                              |  276 +
 .../sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/go    |    3 +
 .../job.in                                    |    9 +
 .../rndstr.in                                 |   12 +
 .../rndstrgrp.out                             |   13 +
 .../bestcorr.out                              |   86 +
 .../bestsqs.out                               |   38 +
 .../clusters.out                              |  610 ++
 .../sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/go    |    3 +
 .../job.in                                    |    9 +
 .../rndstr.in                                 |   12 +
 .../rndstrgrp.out                             |   13 +
 .../bestcorr.out                              |   86 +
 .../bestsqs.out                               |   38 +
 .../clusters.out                              |  610 ++
 .../sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/go    |    3 +
 .../job.in                                    |    9 +
 .../rndstr.in                                 |   12 +
 .../rndstrgrp.out                             |   13 +
 data/sqsdb/HEUSLER_D022/sqsgen.in             |    7 +
 data/sqsdb/HEUSLER_L21/equiv.in               |    1 +
 data/sqsdb/HEUSLER_L21/rndstr.skel            |   12 +
 data/sqsdb/HEUSLER_L21/rndstr.skel.sspp       |   12 +
 .../sqsdb_lev=0_a=1_b=1_c=1/bestsqs.out       |   10 +
 .../sqsdb_lev=0_a=1_b=1_c=1/rndstr.in         |   12 +
 .../bestcorr.out                              |   19 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1_c=1/bestsqs.out |   70 +
 .../clusters.out                              |  121 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1_c=1/go          |    3 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1_c=1/job.in      |    9 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1_c=1/rndstr.in   |   12 +
 .../rndstrgrp.out                             |   13 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1_c=1/sqsparam.in |    1 +
 .../bestcorr.out                              |   19 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5_c=1/bestsqs.out |   70 +
 .../clusters.out                              |  121 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5_c=1/go          |    3 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5_c=1/job.in      |    9 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5_c=1/rndstr.in   |   12 +
 .../rndstrgrp.out                             |   13 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5_c=1/sqsparam.in |    1 +
 .../bestcorr.out                              |   31 +
 .../sqsdb_lev=1_a=1_b=1_c=0.5,0.5/bestsqs.out |   70 +
 .../clusters.out                              |  210 +
 .../sqsdb_lev=1_a=1_b=1_c=0.5,0.5/go          |    3 +
 .../sqsdb_lev=1_a=1_b=1_c=0.5,0.5/job.in      |    9 +
 .../sqsdb_lev=1_a=1_b=1_c=0.5,0.5/rndstr.in   |   12 +
 .../rndstrgrp.out                             |   13 +
 .../sqsdb_lev=1_a=1_b=1_c=0.5,0.5/sqsparam.in |    1 +
 .../bestcorr.out                              |   25 +
 .../bestsqs.out                               |   70 +
 .../clusters.out                              |  168 +
 .../sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/go    |    3 +
 .../job.in                                    |    9 +
 .../rndstr.in                                 |   12 +
 .../rndstrgrp.out                             |   13 +
 .../sqsparam.in                               |    1 +
 .../bestcorr.out                              |   27 +
 .../bestsqs.out                               |   70 +
 .../clusters.out                              |  183 +
 .../sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/go    |    3 +
 .../job.in                                    |    9 +
 .../rndstr.in                                 |   12 +
 .../rndstrgrp.out                             |   13 +
 .../sqsparam.in                               |    1 +
 .../bestcorr.out                              |   27 +
 .../bestsqs.out                               |   70 +
 .../clusters.out                              |  183 +
 .../sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/go    |    3 +
 .../job.in                                    |    9 +
 .../rndstr.in                                 |   12 +
 .../rndstrgrp.out                             |   13 +
 .../sqsparam.in                               |    1 +
 data/sqsdb/HEUSLER_L21/sqsgen.in              |    7 +
 .../LIQUID/liu_sqs/50percent_lsqs_crdf.lat    |   52 +
 data/sqsdb/LIQUID/rndstr.skel                 |    5 +
 data/sqsdb/LIQUID/sqsdb_lev=0_a=1/bestsqs.in  |    7 +
 data/sqsdb/LIQUID/sqsdb_lev=0_a=1/bestsqs.out |   38 +
 data/sqsdb/LIQUID/sqsdb_lev=0_a=1/go          |    6 +
 data/sqsdb/LIQUID/sqsdb_lev=0_a=1/rndstr.in   |    5 +
 .../LIQUID/sqsdb_lev=1_a=0.5,0.5/bestcorr.out |    2 +
 .../LIQUID/sqsdb_lev=1_a=0.5,0.5/bestsqs.in   |   38 +
 .../LIQUID/sqsdb_lev=1_a=0.5,0.5/bestsqs.out  |   38 +
 .../LIQUID/sqsdb_lev=1_a=0.5,0.5/clusters.out |    6 +
 data/sqsdb/LIQUID/sqsdb_lev=1_a=0.5,0.5/go    |    9 +
 .../LIQUID/sqsdb_lev=1_a=0.5,0.5/rndstr.in    |    5 +
 .../sqsdb_lev=1_a=0.5,0.5/rndstrgrp.out       |    8 +
 .../sqsdb_lev=2_a=0.75,0.25/bestcorr.out      |    2 +
 .../LIQUID/sqsdb_lev=2_a=0.75,0.25/bestsqs.in |   38 +
 .../sqsdb_lev=2_a=0.75,0.25/bestsqs.out       |   38 +
 .../sqsdb_lev=2_a=0.75,0.25/clusters.out      |    6 +
 data/sqsdb/LIQUID/sqsdb_lev=2_a=0.75,0.25/go  |    9 +
 .../LIQUID/sqsdb_lev=2_a=0.75,0.25/rndstr.in  |    5 +
 .../sqsdb_lev=2_a=0.75,0.25/rndstrgrp.out     |    8 +
 .../bestcorr.out                              |    4 +
 .../bestsqs.in                                |   33 +
 .../bestsqs.out                               |   33 +
 .../clusters.out                              |   18 +
 .../sqsdb_lev=3_a=0.33333,0.33333,0.33333/go  |    9 +
 .../rndstr.in                                 |    5 +
 .../rndstr.in.org                             |    5 +
 .../rndstrgrp.out                             |    8 +
 .../supcel.in                                 |    3 +
 .../sqsdb_lev=4_a=0.5,0.25,0.25/bestcorr.out  |    4 +
 .../sqsdb_lev=4_a=0.5,0.25,0.25/bestsqs.in    |   38 +
 .../sqsdb_lev=4_a=0.5,0.25,0.25/bestsqs.out   |   38 +
 .../sqsdb_lev=4_a=0.5,0.25,0.25/clusters.out  |   18 +
 .../LIQUID/sqsdb_lev=4_a=0.5,0.25,0.25/go     |    9 +
 .../sqsdb_lev=4_a=0.5,0.25,0.25/rndstr.in     |    5 +
 .../sqsdb_lev=4_a=0.5,0.25,0.25/rndstrgrp.out |    8 +
 data/sqsdb/LIQUID/sqsgen.in                   |    5 +
 data/sqsdb/LIQUID/supcel.in                   |    3 +
 data/sqsdb/MGCU2_C15/rndstr.skel              |   13 +
 data/sqsdb/MGCU2_C15/rndstr.skel.sspp         |   13 +
 .../MGCU2_C15/sqsdb_lev=0_b=1_c=1/bestsqs.out |   12 +
 .../MGCU2_C15/sqsdb_lev=0_b=1_c=1/rndstr.in   |   13 +
 .../sqsdb_lev=1_b=0.5,0.5_c=1/bestcorr.out    |   28 +
 .../sqsdb_lev=1_b=0.5,0.5_c=1/bestsqs.out     |   54 +
 .../sqsdb_lev=1_b=0.5,0.5_c=1/clusters.out    |  192 +
 .../MGCU2_C15/sqsdb_lev=1_b=0.5,0.5_c=1/go    |    3 +
 .../sqsdb_lev=1_b=0.5,0.5_c=1/job.in          |   11 +
 .../sqsdb_lev=1_b=0.5,0.5_c=1/rndstr.in       |   13 +
 .../sqsdb_lev=1_b=0.5,0.5_c=1/rndstrgrp.out   |   14 +
 .../sqsdb_lev=1_b=0.5,0.5_c=1/sqsparam.in     |    1 +
 .../sqsdb_lev=1_b=1_c=0.5,0.5/bestcorr.out    |   20 +
 .../sqsdb_lev=1_b=1_c=0.5,0.5/bestsqs.out     |   54 +
 .../sqsdb_lev=1_b=1_c=0.5,0.5/clusters.out    |  128 +
 .../MGCU2_C15/sqsdb_lev=1_b=1_c=0.5,0.5/go    |    3 +
 .../sqsdb_lev=1_b=1_c=0.5,0.5/job.in          |   11 +
 .../sqsdb_lev=1_b=1_c=0.5,0.5/rndstr.in       |   13 +
 .../sqsdb_lev=1_b=1_c=0.5,0.5/rndstrgrp.out   |   14 +
 .../sqsdb_lev=1_b=1_c=0.5,0.5/sqsparam.in     |    1 +
 .../bestcorr.out                              |   28 +
 .../bestsqs.out                               |   54 +
 .../clusters.out                              |  184 +
 .../sqsdb_lev=2_b=0.5,0.5_c=0.5,0.5/go        |    3 +
 .../sqsdb_lev=2_b=0.5,0.5_c=0.5,0.5/job.in    |   11 +
 .../sqsdb_lev=2_b=0.5,0.5_c=0.5,0.5/rndstr.in |   13 +
 .../rndstrgrp.out                             |   14 +
 .../sqsparam.in                               |    1 +
 data/sqsdb/MGCU2_C15/sqsgen.in                |    4 +
 data/sqsdb/NIAS_D81/rndstr.skel               |   11 +
 data/sqsdb/NIAS_D81/rndstr.skel.sspp          |   11 +
 .../NIAS_D81/sqsdb_lev=0_a=1_c=1/bestsqs.out  |   10 +
 .../NIAS_D81/sqsdb_lev=0_a=1_c=1/rndstr.in    |   11 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/bestcorr.out    |   21 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/bestsqs.out     |   38 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/clusters.out    |  138 +
 .../NIAS_D81/sqsdb_lev=1_a=0.5,0.5_c=1/go     |    3 +
 .../NIAS_D81/sqsdb_lev=1_a=0.5,0.5_c=1/job.in |   10 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/rndstr.in       |   11 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/rndstrgrp.out   |   12 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out    |   21 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/bestsqs.out     |   38 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/clusters.out    |  138 +
 .../NIAS_D81/sqsdb_lev=1_a=1_c=0.5,0.5/go     |    3 +
 .../NIAS_D81/sqsdb_lev=1_a=1_c=0.5,0.5/job.in |   10 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/rndstr.in       |   11 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/rndstrgrp.out   |   12 +
 .../bestcorr.out                              |   35 +
 .../bestsqs.out                               |   38 +
 .../clusters.out                              |  242 +
 .../sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/go        |    3 +
 .../sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/job.in    |   10 +
 .../sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstr.in |   11 +
 .../rndstrgrp.out                             |   12 +
 .../sqsparam.in                               |    1 +
 data/sqsdb/NIAS_D81/sqsgen.in                 |    4 +
 data/sqsdb/OMEGA_C32/rndstr.skel              |   10 +
 data/sqsdb/OMEGA_C32/rndstr.skel.sspp         |   10 +
 .../OMEGA_C32/sqsdb_lev=0_a=1_d=1/bestsqs.out |    9 +
 .../OMEGA_C32/sqsdb_lev=0_a=1_d=1/rndstr.in   |   10 +
 .../sqsdb_lev=1_a=0.5,0.5_d=1/bestcorr.out    |   21 +
 .../sqsdb_lev=1_a=0.5,0.5_d=1/bestsqs.out     |   54 +
 .../sqsdb_lev=1_a=0.5,0.5_d=1/clusters.out    |  144 +
 .../OMEGA_C32/sqsdb_lev=1_a=0.5,0.5_d=1/go    |    3 +
 .../sqsdb_lev=1_a=0.5,0.5_d=1/job.in          |   11 +
 .../sqsdb_lev=1_a=0.5,0.5_d=1/rndstr.in       |   10 +
 .../sqsdb_lev=1_a=0.5,0.5_d=1/rndstrgrp.out   |   11 +
 .../sqsdb_lev=1_a=1_d=0.5,0.5/bestcorr.out    |   22 +
 .../sqsdb_lev=1_a=1_d=0.5,0.5/bestsqs.out     |   54 +
 .../sqsdb_lev=1_a=1_d=0.5,0.5/clusters.out    |  141 +
 .../OMEGA_C32/sqsdb_lev=1_a=1_d=0.5,0.5/go    |    3 +
 .../sqsdb_lev=1_a=1_d=0.5,0.5/job.in          |   11 +
 .../sqsdb_lev=1_a=1_d=0.5,0.5/rndstr.in       |   10 +
 .../sqsdb_lev=1_a=1_d=0.5,0.5/rndstrgrp.out   |   11 +
 .../bestcorr.out                              |   36 +
 .../bestsqs.out                               |   54 +
 .../clusters.out                              |  241 +
 .../sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/go        |    3 +
 .../sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/job.in    |   11 +
 .../sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/rndstr.in |   10 +
 .../rndstrgrp.out                             |   11 +
 .../sqsparam.in                               |    1 +
 data/sqsdb/OMEGA_C32/sqsgen.in                |    4 +
 data/sqsdb/PEROVSKITE_E21/rndstr.skel         |   13 +
 data/sqsdb/PEROVSKITE_E21/rndstr.skel.sspp    |   13 +
 .../sqsdb_lev=0_a=1_b=1_d=1/bestsqs.out       |   11 +
 .../sqsdb_lev=0_a=1_b=1_d=1/rndstr.in         |   13 +
 .../bestcorr.out                              |   11 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1_d=1/bestsqs.out |   46 +
 .../clusters.out                              |   69 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1_d=1/go          |    3 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1_d=1/job.in      |   11 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1_d=1/rndstr.in   |   13 +
 .../rndstrgrp.out                             |   14 +
 .../bestcorr.out                              |   11 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5_d=1/bestsqs.out |   46 +
 .../clusters.out                              |   69 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5_d=1/go          |    3 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5_d=1/job.in      |   11 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5_d=1/rndstr.in   |   13 +
 .../rndstrgrp.out                             |   14 +
 .../bestcorr.out                              |   42 +
 .../sqsdb_lev=1_a=1_b=1_d=0.5,0.5/bestsqs.out |   46 +
 .../clusters.out                              |  290 +
 .../sqsdb_lev=1_a=1_b=1_d=0.5,0.5/go          |    3 +
 .../sqsdb_lev=1_a=1_b=1_d=0.5,0.5/job.in      |   11 +
 .../sqsdb_lev=1_a=1_b=1_d=0.5,0.5/rndstr.in   |   13 +
 .../rndstrgrp.out                             |   14 +
 .../sqsdb_lev=1_a=1_b=1_d=0.5,0.5/sqsparam.in |    1 +
 .../bestcorr.out                              |   32 +
 .../bestsqs.out                               |   46 +
 .../clusters.out                              |  220 +
 .../sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/go    |    3 +
 .../job.in                                    |   11 +
 .../rndstr.in                                 |   13 +
 .../rndstrgrp.out                             |   14 +
 .../bestcorr.out                              |   39 +
 .../bestsqs.out                               |   46 +
 .../clusters.out                              |  259 +
 .../sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/go    |    3 +
 .../job.in                                    |   11 +
 .../rndstr.in                                 |   13 +
 .../rndstrgrp.out                             |   14 +
 .../sqsparam.in                               |    1 +
 .../bestcorr.out                              |   39 +
 .../bestsqs.out                               |   46 +
 .../clusters.out                              |  263 +
 .../sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/go    |    3 +
 .../job.in                                    |   11 +
 .../rndstr.in                                 |   13 +
 .../rndstrgrp.out                             |   14 +
 .../sqsparam.in                               |    1 +
 data/sqsdb/PEROVSKITE_E21/sqsgen.in           |    7 +
 data/sqsdb/PYRITE_C2/notes.txt                |   10 +
 data/sqsdb/PYRITE_C2/rndstr.skel              |   19 +
 data/sqsdb/PYRITE_C2/rndstr.skel.sspp         |   19 +
 .../PYRITE_C2/sqsdb_lev=0_a=1_c=1/bestsqs.out |   18 +
 .../PYRITE_C2/sqsdb_lev=0_a=1_c=1/rndstr.in   |   19 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/bestcorr.out    |   17 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/bestsqs.out     |   54 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/clusters.out    |  108 +
 .../PYRITE_C2/sqsdb_lev=1_a=0.5,0.5_c=1/go    |    3 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/job.in          |   11 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/rndstr.in       |   19 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/rndstrgrp.out   |   20 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/sqsparam.in     |    1 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out    |   29 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/bestsqs.out     |   54 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/clusters.out    |  188 +
 .../PYRITE_C2/sqsdb_lev=1_a=1_c=0.5,0.5/go    |    3 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/job.in          |   11 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/rndstr.in       |   19 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/rndstrgrp.out   |   20 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/sqsparam.in     |    1 +
 .../bestcorr.out                              |   27 +
 .../bestsqs.out                               |   54 +
 .../clusters.out                              |  179 +
 .../sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/go        |    3 +
 .../sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/job.in    |   11 +
 .../sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstr.in |   19 +
 .../rndstrgrp.out                             |   20 +
 .../sqsparam.in                               |    1 +
 data/sqsdb/PYRITE_C2/sqsgen.in                |    4 +
 data/sqsdb/REO3_D09/rndstr.skel               |   11 +
 data/sqsdb/REO3_D09/rndstr.skel.sspp          |   11 +
 .../REO3_D09/sqsdb_lev=0_a=1_d=1/bestsqs.out  |   10 +
 .../REO3_D09/sqsdb_lev=0_a=1_d=1/rndstr.in    |   11 +
 .../sqsdb_lev=1_a=0.5,0.5_d=1/bestcorr.out    |   16 +
 .../sqsdb_lev=1_a=0.5,0.5_d=1/bestsqs.out     |   38 +
 .../sqsdb_lev=1_a=0.5,0.5_d=1/clusters.out    |  105 +
 .../REO3_D09/sqsdb_lev=1_a=0.5,0.5_d=1/go     |    3 +
 .../REO3_D09/sqsdb_lev=1_a=0.5,0.5_d=1/job.in |   11 +
 .../sqsdb_lev=1_a=0.5,0.5_d=1/rndstr.in       |   11 +
 .../sqsdb_lev=1_a=0.5,0.5_d=1/rndstrgrp.out   |   12 +
 .../sqsdb_lev=1_a=0.5,0.5_d=1/sqsparam.in     |    1 +
 .../sqsdb_lev=1_a=1_d=0.5,0.5/bestcorr.out    |   24 +
 .../sqsdb_lev=1_a=1_d=0.5,0.5/bestsqs.out     |   38 +
 .../sqsdb_lev=1_a=1_d=0.5,0.5/clusters.out    |  153 +
 .../REO3_D09/sqsdb_lev=1_a=1_d=0.5,0.5/go     |    3 +
 .../REO3_D09/sqsdb_lev=1_a=1_d=0.5,0.5/job.in |   11 +
 .../sqsdb_lev=1_a=1_d=0.5,0.5/rndstr.in       |   11 +
 .../sqsdb_lev=1_a=1_d=0.5,0.5/rndstrgrp.out   |   12 +
 .../sqsdb_lev=1_a=1_d=0.5,0.5/sqsparam.in     |    1 +
 .../bestcorr.out                              |   24 +
 .../bestsqs.out                               |   38 +
 .../clusters.out                              |  154 +
 .../sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/go        |    3 +
 .../sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/job.in    |   11 +
 .../sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/rndstr.in |   11 +
 .../rndstrgrp.out                             |   12 +
 .../sqsparam.in                               |    1 +
 data/sqsdb/REO3_D09/sqsgen.in                 |    4 +
 data/sqsdb/ROCKSALT_B1/equiv.in               |    1 +
 data/sqsdb/ROCKSALT_B1/rndstr.skel            |    6 +
 .../sqsdb_lev=0_a=1_b=1/bestsqs.out           |    8 +
 .../ROCKSALT_B1/sqsdb_lev=0_a=1_b=1/rndstr.in |    6 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/bestcorr.out    |   16 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/bestsqs.out     |   38 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/clusters.out    |   99 +
 .../ROCKSALT_B1/sqsdb_lev=1_a=0.5,0.5_b=1/go  |    2 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/job.in          |   12 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/rndstr.in       |    6 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/rndstrgrp.out   |   10 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/bestsqs.out     |   38 +
 .../sqsdb_lev=2_a=0.75,0.25_b=1/bestcorr.out  |   14 +
 .../sqsdb_lev=2_a=0.75,0.25_b=1/bestsqs.out   |   38 +
 .../sqsdb_lev=2_a=0.75,0.25_b=1/clusters.out  |   87 +
 .../sqsdb_lev=2_a=0.75,0.25_b=1/go            |    2 +
 .../sqsdb_lev=2_a=0.75,0.25_b=1/job.in        |   12 +
 .../sqsdb_lev=2_a=0.75,0.25_b=1/rndstr.in     |    6 +
 .../sqsdb_lev=2_a=0.75,0.25_b=1/rndstrgrp.out |   10 +
 .../sqsdb_lev=2_a=1_b=0.75,0.25/bestsqs.out   |   38 +
 .../bestcorr.out                              |   73 +
 .../bestsqs.out                               |   38 +
 .../clusters.out                              |  492 ++
 .../sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/go        |    2 +
 .../sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/job.in    |   12 +
 .../sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/rndstr.in |    6 +
 .../rndstrgrp.out                             |   10 +
 .../bestsqs.out                               |   38 +
 .../bestcorr.out                              |   25 +
 .../bestsqs.out                               |   38 +
 .../clusters.out                              |  166 +
 .../sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/go      |    2 +
 .../sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/job.in  |   12 +
 .../rndstr.in                                 |    6 +
 .../rndstrgrp.out                             |   10 +
 .../bestcorr.out                              |   27 +
 .../bestsqs.out                               |   38 +
 .../clusters.out                              |  178 +
 .../sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/go    |    2 +
 .../job.in                                    |   12 +
 .../rndstr.in                                 |    6 +
 .../rndstrgrp.out                             |   10 +
 data/sqsdb/ROCKSALT_B1/sqsgen.in              |    9 +
 data/sqsdb/RUTILE_C4/notes.txt                |    3 +
 data/sqsdb/RUTILE_C4/rndstr.skel              |   13 +
 data/sqsdb/RUTILE_C4/rndstr.skel.sspp         |   13 +
 .../RUTILE_C4/sqsdb_lev=0_a=1_f=1/bestsqs.out |   12 +
 .../RUTILE_C4/sqsdb_lev=0_a=1_f=1/rndstr.in   |   13 +
 .../sqsdb_lev=1_a=0.5,0.5_f=1/bestcorr.out    |   37 +
 .../sqsdb_lev=1_a=0.5,0.5_f=1/bestsqs.out     |   54 +
 .../sqsdb_lev=1_a=0.5,0.5_f=1/clusters.out    |  258 +
 .../RUTILE_C4/sqsdb_lev=1_a=0.5,0.5_f=1/go    |    3 +
 .../sqsdb_lev=1_a=0.5,0.5_f=1/job.in          |   11 +
 .../sqsdb_lev=1_a=0.5,0.5_f=1/rndstr.in       |   13 +
 .../sqsdb_lev=1_a=0.5,0.5_f=1/rndstrgrp.out   |   14 +
 .../sqsdb_lev=1_a=0.5,0.5_f=1/sqsparam.in     |    1 +
 .../sqsdb_lev=1_a=1_f=0.5,0.5/bestcorr.out    |   22 +
 .../sqsdb_lev=1_a=1_f=0.5,0.5/bestsqs.out     |   54 +
 .../sqsdb_lev=1_a=1_f=0.5,0.5/clusters.out    |  145 +
 .../RUTILE_C4/sqsdb_lev=1_a=1_f=0.5,0.5/go    |    3 +
 .../sqsdb_lev=1_a=1_f=0.5,0.5/job.in          |   11 +
 .../sqsdb_lev=1_a=1_f=0.5,0.5/rndstr.in       |   13 +
 .../sqsdb_lev=1_a=1_f=0.5,0.5/rndstrgrp.out   |   14 +
 .../sqsdb_lev=1_a=1_f=0.5,0.5/sqsparam.in     |    1 +
 .../bestcorr.out                              |   27 +
 .../bestsqs.out                               |   54 +
 .../clusters.out                              |  174 +
 .../sqsdb_lev=2_a=0.5,0.5_f=0.5,0.5/go        |    3 +
 .../sqsdb_lev=2_a=0.5,0.5_f=0.5,0.5/job.in    |   11 +
 .../sqsdb_lev=2_a=0.5,0.5_f=0.5,0.5/rndstr.in |   13 +
 .../rndstrgrp.out                             |   14 +
 data/sqsdb/RUTILE_C4/sqsgen.in                |    4 +
 data/sqsdb/SIGMA_D8B/rndstr.skel              |   38 +
 .../sqsdb_lev=0_aj=1_g=1_ii=1/bestsqs.out     |   38 +
 .../sqsdb_lev=0_aj=1_g=1_ii=1/rndstr.in       |   38 +
 .../bestcorr.out                              |   24 +
 .../bestsqs.out                               |   66 +
 .../clusters.out                              |  140 +
 .../sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/go        |    4 +
 .../sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/job.in    |   12 +
 .../sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/job2.in   |   12 +
 .../sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/rndstr.in |   38 +
 .../rndstrgrp.out                             |   41 +
 .../sqsparam.in                               |    1 +
 .../bestcorr.out                              |   13 +
 .../bestsqs.out                               |   66 +
 .../clusters.out                              |   83 +
 .../sqsdb_lev=1_aj=1_g=0.5,0.5_ii=1/go        |    1 +
 .../sqsdb_lev=1_aj=1_g=0.5,0.5_ii=1/job.in    |   12 +
 .../sqsdb_lev=1_aj=1_g=0.5,0.5_ii=1/rndstr.in |   38 +
 .../rndstrgrp.out                             |   41 +
 .../bestcorr.out                              |   51 +
 .../bestsqs.out                               |   66 +
 .../clusters.out                              |  307 +
 .../sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/go        |    3 +
 .../sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/job.in    |   12 +
 .../sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/job2.in   |   12 +
 .../sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/rndstr.in |   38 +
 .../rndstrgrp.out                             |   41 +
 .../sqsparam.in                               |    1 +
 .../bestcorr.out                              |   47 +
 .../bestsqs.out                               |   66 +
 .../clusters.out                              |  283 +
 .../sqsdb_lev=2_aj=0.5,0.5_g=0.5,0.5_ii=1/go  |    1 +
 .../job.in                                    |   12 +
 .../rndstr.in                                 |   38 +
 .../rndstrgrp.out                             |   41 +
 .../bestcorr.out                              |  197 +
 .../bestsqs.out                               |   66 +
 .../clusters.out                              | 1295 ++++
 .../sqsdb_lev=2_aj=0.5,0.5_g=1_ii=0.5,0.5/go  |    1 +
 .../job.in                                    |   12 +
 .../rndstr.in                                 |   38 +
 .../rndstrgrp.out                             |   41 +
 .../bestcorr.out                              |   35 +
 .../bestsqs.out                               |   66 +
 .../clusters.out                              |  213 +
 .../sqsdb_lev=2_aj=1_g=0.5,0.5_ii=0.5,0.5/go  |    1 +
 .../job.in                                    |   12 +
 .../rndstr.in                                 |   38 +
 .../rndstrgrp.out                             |   41 +
 .../bestcorr.out                              |   83 +
 .../bestsqs.out                               |   66 +
 .../clusters.out                              |  521 ++
 .../go                                        |    1 +
 .../job.in                                    |   12 +
 .../rndstr.in                                 |   38 +
 .../rndstrgrp.out                             |   41 +
 data/sqsdb/SIGMA_D8B/sqsgen.in                |    8 +
 data/sqsdb/WURTZITE_B4/rndstr.skel            |   10 +
 .../sqsdb_lev=0_a=1_b=1/bestsqs.out           |   10 +
 .../WURTZITE_B4/sqsdb_lev=0_a=1_b=1/rndstr.in |   11 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/bestcorr.out    |   20 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/bestsqs.out     |   38 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/clusters.out    |  132 +
 .../WURTZITE_B4/sqsdb_lev=1_a=0.5,0.5_b=1/go  |    4 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/job.in          |   12 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/rndstr.in       |   11 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/bestcorr.out    |   20 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/bestsqs.out     |   38 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/clusters.out    |  132 +
 .../WURTZITE_B4/sqsdb_lev=1_a=1_b=0.5,0.5/go  |    4 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/job.in          |   12 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/rndstr.in       |   11 +
 .../sqsdb_lev=2_a=0.75,0.25_b=1/bestcorr.out  |   21 +
 .../sqsdb_lev=2_a=0.75,0.25_b=1/bestsqs.out   |   54 +
 .../sqsdb_lev=2_a=0.75,0.25_b=1/go            |    4 +
 .../sqsdb_lev=2_a=0.75,0.25_b=1/job.in        |   12 +
 .../sqsdb_lev=2_a=0.75,0.25_b=1/rndstr.in     |   11 +
 .../sqsdb_lev=2_a=0.75,0.25_b=1/rndstrgrp.out |   12 +
 .../sqsdb_lev=2_a=1_b=0.75,0.25/bestcorr.out  |   21 +
 .../sqsdb_lev=2_a=1_b=0.75,0.25/bestsqs.out   |   54 +
 .../sqsdb_lev=2_a=1_b=0.75,0.25/go            |    4 +
 .../sqsdb_lev=2_a=1_b=0.75,0.25/job.in        |   12 +
 .../sqsdb_lev=2_a=1_b=0.75,0.25/rndstr.in     |   11 +
 .../sqsdb_lev=2_a=1_b=0.75,0.25/rndstrgrp.out |   12 +
 .../bestcorr.out                              |   70 +
 .../bestsqs.out                               |   38 +
 .../clusters.out                              |  490 ++
 .../sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/go        |    4 +
 .../sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/job.in    |   12 +
 .../sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/rndstr.in |   11 +
 .../bestcorr.out                              |   21 +
 .../bestsqs.out                               |   54 +
 .../sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/go      |    4 +
 .../sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/job.in  |   12 +
 .../rndstr.in                                 |   11 +
 .../rndstrgrp.out                             |   12 +
 .../bestcorr.out                              |   21 +
 .../bestsqs.out                               |   54 +
 .../sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/go      |    4 +
 .../sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/job.in  |   12 +
 .../rndstr.in                                 |   11 +
 .../rndstrgrp.out                             |   12 +
 .../bestcorr.out                              |   21 +
 .../bestsqs.out                               |   54 +
 .../sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/go    |    4 +
 .../job.in                                    |   12 +
 .../rndstr.in                                 |   11 +
 .../rndstrgrp.out                             |   12 +
 data/sqsdb/WURTZITE_B4/sqsgen.in              |    9 +
 data/sqsdb/ZINCBLENDE_B3/equiv.in             |    1 +
 data/sqsdb/ZINCBLENDE_B3/parentlat.in         |    1 +
 data/sqsdb/ZINCBLENDE_B3/rndstr.skel          |    9 +
 data/sqsdb/ZINCBLENDE_B3/rndstr.skel.sspp     |    9 +
 .../sqsdb_lev=0_a=1_c=1/bestsqs.out           |    8 +
 .../sqsdb_lev=0_a=1_c=1/rndstr.in             |    9 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/bestcorr.out    |   31 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/bestsqs.out     |   38 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/clusters.out    |  206 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/go              |    3 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/job.in          |   10 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/rndstr.in       |    9 +
 .../sqsdb_lev=1_a=0.5,0.5_c=1/rndstrgrp.out   |   10 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out    |   31 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/bestsqs.out     |   38 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/clusters.out    |  206 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/go              |    3 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/job.in          |   10 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/rndstr.in       |    9 +
 .../sqsdb_lev=1_a=1_c=0.5,0.5/rndstrgrp.out   |   10 +
 .../bestcorr.out                              |   58 +
 .../bestsqs.out                               |   38 +
 .../clusters.out                              |  398 ++
 .../sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/go        |    3 +
 .../sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/job.in    |   10 +
 .../sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstr.in |    9 +
 .../rndstrgrp.out                             |   10 +
 .../sqsparam.in                               |    1 +
 data/sqsdb/ZINCBLENDE_B3/sqsgen.in            |    4 +
 data/sqsdb/ZINTL_B32/rndstr.skel              |   11 +
 data/sqsdb/ZINTL_B32/rndstr.skel.sspp         |   11 +
 .../ZINTL_B32/sqsdb_lev=0_a=1_b=1/bestsqs.out |   10 +
 .../ZINTL_B32/sqsdb_lev=0_a=1_b=1/rndstr.in   |   11 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/bestcorr.out    |   23 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/bestsqs.out     |   38 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/clusters.out    |  160 +
 .../ZINTL_B32/sqsdb_lev=1_a=0.5,0.5_b=1/go    |    3 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/job.in          |   11 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/rndstr.in       |   11 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/rndstrgrp.out   |   12 +
 .../sqsdb_lev=1_a=0.5,0.5_b=1/sqsparam.in     |    1 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/bestcorr.out    |   23 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/bestsqs.out     |   38 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/clusters.out    |  160 +
 .../ZINTL_B32/sqsdb_lev=1_a=1_b=0.5,0.5/go    |    3 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/job.in          |   11 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/rndstr.in       |   11 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/rndstrgrp.out   |   12 +
 .../sqsdb_lev=1_a=1_b=0.5,0.5/sqsparam.in     |    1 +
 .../bestcorr.out                              |   64 +
 .../bestsqs.out                               |   38 +
 .../clusters.out                              |  448 ++
 .../sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/go        |    3 +
 .../sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/job.in    |   11 +
 .../sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/rndstr.in |   11 +
 .../rndstrgrp.out                             |   12 +
 .../sqsparam.in                               |    1 +
 data/sqsdb/ZINTL_B32/sqsgen.in                |    4 +
 data/sqsdb/ZIRCONIA_TET/notes.txt             |    3 +
 data/sqsdb/ZIRCONIA_TET/rndstr.skel           |   13 +
 data/sqsdb/ZIRCONIA_TET/rndstr.skel.sspp      |   13 +
 .../sqsdb_lev=0_b=1_d=1/bestsqs.out           |   12 +
 .../sqsdb_lev=0_b=1_d=1/rndstr.in             |   13 +
 .../sqsdb_lev=1_b=0.5,0.5_d=1/bestcorr.out    |   19 +
 .../sqsdb_lev=1_b=0.5,0.5_d=1/bestsqs.out     |   54 +
 .../sqsdb_lev=1_b=0.5,0.5_d=1/clusters.out    |  122 +
 .../ZIRCONIA_TET/sqsdb_lev=1_b=0.5,0.5_d=1/go |    3 +
 .../sqsdb_lev=1_b=0.5,0.5_d=1/job.in          |   11 +
 .../sqsdb_lev=1_b=0.5,0.5_d=1/rndstr.in       |   13 +
 .../sqsdb_lev=1_b=0.5,0.5_d=1/rndstrgrp.out   |   14 +
 .../sqsdb_lev=1_b=1_d=0.5,0.5/bestcorr.out    |   18 +
 .../sqsdb_lev=1_b=1_d=0.5,0.5/bestsqs.out     |   54 +
 .../sqsdb_lev=1_b=1_d=0.5,0.5/clusters.out    |  114 +
 .../ZIRCONIA_TET/sqsdb_lev=1_b=1_d=0.5,0.5/go |    3 +
 .../sqsdb_lev=1_b=1_d=0.5,0.5/job.in          |   11 +
 .../sqsdb_lev=1_b=1_d=0.5,0.5/rndstr.in       |   13 +
 .../sqsdb_lev=1_b=1_d=0.5,0.5/rndstrgrp.out   |   14 +
 .../bestcorr.out                              |   23 +
 .../bestsqs.out                               |   54 +
 .../clusters.out                              |  143 +
 .../sqsdb_lev=2_b=0.5,0.5_d=0.5,0.5/go        |    3 +
 .../sqsdb_lev=2_b=0.5,0.5_d=0.5,0.5/job.in    |   11 +
 .../sqsdb_lev=2_b=0.5,0.5_d=0.5,0.5/rndstr.in |   13 +
 .../rndstrgrp.out                             |   14 +
 .../sqsparam.in                               |    1 +
 data/sqsdb/ZIRCONIA_TET/sqsgen.in             |    4 +
 data/str/A15.lat                              |   13 +
 data/str/A3Prime.lat                          |    8 +
 data/str/A9.lat                               |    8 +
 data/str/B2.lat                               |    6 +
 data/str/B24.lat                              |    6 +
 data/str/B3.lat                               |    6 +
 data/str/B32.lat                              |    8 +
 data/str/B35.lat                              |   10 +
 data/str/B81.lat                              |    8 +
 data/str/B82.lat                              |   10 +
 data/str/BaPtSb.lat                           |    7 +
 data/str/Bh.lat                               |    6 +
 data/str/Bk.lat                               |    8 +
 data/str/C15.lat                              |   10 +
 data/str/C1b.lat                              |    7 +
 data/str/C3.lat                               |   10 +
 data/str/C32.lat                              |    7 +
 data/str/C9.lat                               |   10 +
 data/str/Ca7Ge.lat                            |   12 +
 data/str/D03.lat                              |    8 +
 data/str/D09.lat                              |    8 +
 data/str/D2d.lat                              |   10 +
 data/str/E21.lat                              |    9 +
 data/str/L12.lat                              |    8 +
 data/str/L21.lat                              |    8 +
 data/str/La2O3.lat                            |    8 +
 data/str/Li3N.lat                             |    8 +
 data/str/NbO.lat                              |   10 +
 data/str/Pt3O4.lat                            |   11 +
 data/str/README                               |    2 +
 data/tmelt.in                                 |  101 +
 data/wurtzite.lat                             |    8 +
 data/wyckoff/axes_a.txt                       |    2 +
 data/wyckoff/axes_c.txt                       |    2 +
 data/wyckoff/axes_h.txt                       |    2 +
 data/wyckoff/axes_m.txt                       |    2 +
 data/wyckoff/axes_o.txt                       |    2 +
 data/wyckoff/axes_t.txt                       |    2 +
 data/wyckoff/cell_A.txt                       |    3 +
 data/wyckoff/cell_C.txt                       |    3 +
 data/wyckoff/cell_F.txt                       |    3 +
 data/wyckoff/cell_I.txt                       |    3 +
 data/wyckoff/cell_P.txt                       |    3 +
 data/wyckoff/cell_R.txt                       |    3 +
 data/wyckoff/nph-wp-list.txt                  |    0
 data/wyckoff/origin.txt                       |   24 +
 data/wyckoff/spcgrp.txt                       |  230 +
 data/wyckoff/spcgrptab.txt                    |  230 +
 data/wyckoff/wyckoff1.txt                     |    1 +
 data/wyckoff/wyckoff10.txt                    |   24 +
 data/wyckoff/wyckoff100.txt                   |   16 +
 data/wyckoff/wyckoff101.txt                   |   20 +
 data/wyckoff/wyckoff102.txt                   |   18 +
 data/wyckoff/wyckoff103.txt                   |   16 +
 data/wyckoff/wyckoff104.txt                   |   14 +
 data/wyckoff/wyckoff105.txt                   |   22 +
 data/wyckoff/wyckoff106.txt                   |   16 +
 data/wyckoff/wyckoff107.txt                   |   19 +
 data/wyckoff/wyckoff108.txt                   |   16 +
 data/wyckoff/wyckoff109.txt                   |   14 +
 data/wyckoff/wyckoff11.txt                    |   14 +
 data/wyckoff/wyckoff110.txt                   |   12 +
 data/wyckoff/wyckoff111.txt                   |   44 +
 data/wyckoff/wyckoff112.txt                   |   48 +
 data/wyckoff/wyckoff113.txt                   |   22 +
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 data/wyckoff/wyckoff115.txt                   |   34 +
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 data/wyckoff/wyckoff117.txt                   |   32 +
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 data/wyckoff/wyckoff12.txt                    |   18 +
 data/wyckoff/wyckoff120.txt                   |   32 +
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 data/wyckoff/wyckoff123.txt                   |   96 +
 data/wyckoff/wyckoff124.txt                   |   80 +
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 data/wyckoff/wyckoff125s1.txt                 |   80 +
 data/wyckoff/wyckoff125s2.txt                 |   80 +
 data/wyckoff/wyckoff126.txt                   |   72 +
 data/wyckoff/wyckoff126s1.txt                 |   72 +
 data/wyckoff/wyckoff126s2.txt                 |   72 +
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 data/wyckoff/wyckoff128.txt                   |   56 +
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 data/wyckoff/wyckoff129s1.txt                 |   66 +
 data/wyckoff/wyckoff129s2.txt                 |   66 +
 data/wyckoff/wyckoff13.txt                    |   16 +
 data/wyckoff/wyckoff130.txt                   |   52 +
 data/wyckoff/wyckoff130s1.txt                 |   52 +
 data/wyckoff/wyckoff130s2.txt                 |   52 +
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 data/wyckoff/wyckoff133s2.txt                 |   80 +
 data/wyckoff/wyckoff134.txt                   |   88 +
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 data/wyckoff/wyckoff134s2.txt                 |   88 +
 data/wyckoff/wyckoff135.txt                   |   64 +
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 data/wyckoff/wyckoff137s1.txt                 |   52 +
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 data/wyckoff/wyckoff138.txt                   |   68 +
 data/wyckoff/wyckoff138s1.txt                 |   68 +
 data/wyckoff/wyckoff138s2.txt                 |   68 +
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 data/wyckoff/wyckoff141s1.txt                 |   56 +
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 data/wyckoff/wyckoff17.txt                    |   12 +
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 glue/pandat/pandat2vtk                        |   38 +
 glue/pwscf/runstruct_pwscf                    |   73 +
 glue/qe/example/INPUT/Mo.GTH_LDA.UPF          | 3175 +++++++++
 glue/qe/example/INPUT/W.GTH_LDA.UPF           | 3285 +++++++++
 glue/qe/example/INPUT/lat.in                  |    5 +
 glue/qe/example/INPUT/qe.param                |    7 +
 glue/qe/example/README                        |    5 +
 glue/qe/example/Result/Result.ps              | 2044 ++++++
 glue/qe/example/Result/clusinfo.out           |    4 +
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 glue/qe/example/Result/predstr.out            |   46 +
 glue/qe/runstruct_qe                          |  134 +
 glue/siesta/runstruct_siesta                  |  415 ++
 glue/tc/emc2tc                                |   92 +
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 glue/vasp/robustrelax_vasp                    |  524 ++
 glue/vasp/runstruct_vasp                      |  142 +
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 glue/vasp/vasp.wrap                           |   10 +
 glue/vasp/xdat2str                            |   35 +
 license.txt                                   |    4 +
 makefile                                      |   32 +
 patchtail                                     |    2 +
 readme                                        |    9 +
 safecp                                        |   27 +
 src/Permutor.pm                               |  112 +
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 src/undopatch                                 |    5 +
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 src/viewharm                                  |   22 +
 src/viewtensorclus                            |   32 +
 src/wycked                                    |   64 +
 src/xtalutil.c++                              |  693 ++
 src/xtalutil.hh                               |  273 +
 1926 files changed, 138390 insertions(+)
 create mode 100644 data/B2.lat
 create mode 100644 data/L11.lat
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 create mode 100644 data/bcc-tet.lat
 create mode 100644 data/bcc.lat
 create mode 100644 data/diamond.lat
 create mode 100644 data/elements.in
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 create mode 100644 data/font.dat
 create mode 100644 data/hcp-oct.lat
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 create mode 100644 data/hcp.lat
 create mode 100644 data/masses.in
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 create mode 100644 data/rocksalt.lat
 create mode 100644 data/sc.lat
 create mode 100644 data/sgte_elements.tdb
 create mode 100644 data/sgte_freee.tdb
 create mode 100644 data/sgte_phases.tdb
 create mode 100644 data/sgte_web.tdb
 create mode 100644 data/sqsdb/AUCU_L10/equiv.in
 create mode 100644 data/sqsdb/AUCU_L10/parentlat.in
 create mode 100644 data/sqsdb/AUCU_L10/rndstr.skel
 create mode 100644 data/sqsdb/AUCU_L10/sqsdb_lev=0_a=1_c=1/bestsqs.out
 create mode 100644 data/sqsdb/AUCU_L10/sqsdb_lev=0_a=1_c=1/rndstr.in
 create mode 100644 data/sqsdb/AUCU_L10/sqsdb_lev=1_a=0.5,0.5_c=1/bestcorr.out
 create mode 100644 data/sqsdb/AUCU_L10/sqsdb_lev=1_a=0.5,0.5_c=1/bestsqs.out
 create mode 100644 data/sqsdb/AUCU_L10/sqsdb_lev=1_a=0.5,0.5_c=1/clusters.out
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 create mode 100755 data/sqsdb/AUCU_L10/sqsdb_lev=1_a=0.5,0.5_c=1/job.in
 create mode 100644 data/sqsdb/AUCU_L10/sqsdb_lev=1_a=0.5,0.5_c=1/rndstr.in
 create mode 100644 data/sqsdb/AUCU_L10/sqsdb_lev=1_a=0.5,0.5_c=1/rndstrgrp.out
 create mode 100644 data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out
 create mode 100644 data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/bestsqs.out
 create mode 100644 data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/clusters.out
 create mode 100755 data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/go
 create mode 100755 data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/job.in
 create mode 100644 data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/rndstr.in
 create mode 100644 data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/rndstrgrp.out
 create mode 100644 data/sqsdb/AUCU_L10/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestcorr.out
 create mode 100644 data/sqsdb/AUCU_L10/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestsqs.out
 create mode 100644 data/sqsdb/AUCU_L10/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/clusters.out
 create mode 100755 data/sqsdb/AUCU_L10/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/go
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diff --git a/data/B2.lat b/data/B2.lat
new file mode 100644
index 0000000..3fa8810
--- /dev/null
+++ b/data/B2.lat
@@ -0,0 +1,6 @@
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+0 0 0 A
+0.5 0.5 0.5 B
diff --git a/data/L11.lat b/data/L11.lat
new file mode 100644
index 0000000..ae9adb3
--- /dev/null
+++ b/data/L11.lat
@@ -0,0 +1,6 @@
+1 1 4.89898 90 90 120
+ 0.666667 0.333333 0.333333
+-0.333333 0.333333 0.333333
+-0.333333 -0.666667 0.333333
+0 0 0 A
+0 0 0.5 B
diff --git a/data/atomz.in b/data/atomz.in
new file mode 100644
index 0000000..8b3af66
--- /dev/null
+++ b/data/atomz.in
@@ -0,0 +1,115 @@
+H  1
+He  2
+Li  3
+Be  4
+B  5
+C  6
+N  7
+O  8
+F  9
+Ne  10
+Na  11
+Mg  12
+Al  13
+Si  14
+P  15
+S  16
+Cl  17
+Ar  18
+K  19
+Ca  20
+Sc  21
+Ti  22
+V  23
+Cr  24
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+ 0.258  0.917 0
+ 0.000  0.928 0
+ 0.239  0.957 0
+ 0.189  1.011 0
+ 0.143  1.033 0
+ 0.000  1.043 0
+numpoly 33
+3 4 3 0
+3 2 4 1
+3 6 7 8
+3 1 4 0
+3 2 6 4
+3 5 6 2
+3 6 5 7
+3 8 9 10
+3 9 8 7
+3 10 11 12
+3 15 13 17
+3 11 10 9
+3 12 11 15
+3 13 14 17
+3 13 15 11
+3 20 17 14
+3 20 14 16
+3 19 20 16
+3 21 17 20
+3 17 21 18
+3 22 23 24
+3 22 18 21
+3 23 22 21
+3 25 26 24
+3 25 24 23
+3 29 27 26
+3 29 26 25
+3 27 31 28
+3 31 27 29
+3 32 28 31
+3 28 33 30
+3 33 34 30
+3 33 28 32
+end
diff --git a/data/hcp-oct.lat b/data/hcp-oct.lat
new file mode 100644
index 0000000..5e5ded3
--- /dev/null
+++ b/data/hcp-oct.lat
@@ -0,0 +1,10 @@
+2.940004 0.000000 0.000000
+-1.470002 2.546118 0.000000
+0.000000 0.000000 4.800997
+1.000000 0.000000 0.000000
+-0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.000000 0.000000 A
+0.666667 0.333333 0.500000 A
+0.333333 0.666667 0.250000 B
+0.333333 0.666667 0.750000 B
diff --git a/data/hcp-tet.lat b/data/hcp-tet.lat
new file mode 100644
index 0000000..82b504d
--- /dev/null
+++ b/data/hcp-tet.lat
@@ -0,0 +1,10 @@
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+0         0         0    A
+0.6666666 0.3333333 0.5  A
+0         0         0.375 B
+0         0         0.625 B
+0.6666666 0.3333333 0.125 B
+0.6666666 0.3333333 0.875 B
diff --git a/data/hcp.lat b/data/hcp.lat
new file mode 100644
index 0000000..dfba7d1
--- /dev/null
+++ b/data/hcp.lat
@@ -0,0 +1,6 @@
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+0         0         0   A
+0.6666666 0.3333333 0.5 A
diff --git a/data/masses.in b/data/masses.in
new file mode 100644
index 0000000..ba464c2
--- /dev/null
+++ b/data/masses.in
@@ -0,0 +1,85 @@
+Ag   107.8682
+Al   26.981538
+Ar   39.948
+As   74.92160
+Au   196.96655
+B   10.811
+Ba   137.327
+Be   9.012182
+Bi   208.98038
+Br   79.904
+C   12.0107
+Ca   40.078
+Cd   112.411
+Ce   140.116
+Cl   35.453
+Co   58.933200
+Cr   51.9961
+Cs   132.90545
+Cu   63.546
+Dy   162.500
+Er   167.259
+Eu   151.964
+F   18.9984032
+Fe   55.845
+Ga   69.723
+Gd   157.25
+Ge   72.64
+H   1.00794
+He   4.002602
+Hf   178.49
+Hg   200.59
+Ho   164.93032
+I   126.90447
+In   114.818
+Ir   192.217
+K   39.0983
+Kr   83.798
+La   138.9055
+Li   6.941
+Lu   174.967
+Mg   24.3050
+Mn   54.938049
+Mo   95.94
+N   14.0067
+Na   22.989770
+Nb   92.90638
+Nd   144.24
+Ne   20.1797
+Ni   58.6934
+O   15.9994
+Os   190.23
+P   30.973761
+Pa   231.03588
+Pb   207.2
+Pd   106.42
+Pr   140.90765
+Pt   195.078
+Rb   85.4678
+Re   186.207
+Rh   102.90550
+Ru   101.07
+S   32.065
+Sb   121.760
+Sc   44.955910
+Se   78.96
+Si   28.0855
+Sm   150.36
+Sn   118.710
+Sr   87.62
+Ta   180.9479
+Tb   158.92534
+Te   127.60
+Th   232.0381
+Ti   47.867
+Tl   204.3833
+Tm   168.93421
+U   238.02891
+V   50.9415
+W   183.84
+Xe   131.293
+Y   88.90585
+Yb   173.04
+Zn   65.409
+Zr   91.224
+Vac 0
diff --git a/data/radii.in b/data/radii.in
new file mode 100644
index 0000000..a4edb0b
--- /dev/null
+++ b/data/radii.in
@@ -0,0 +1,88 @@
+Ac 2.0475
+Ag 1.68
+Al 1.3125
+Am 1.8375
+As 1.2075
+Au 1.4175
+B 0.8925
+Ba 2.2575
+Be 1.1025
+Bi 1.68
+Br 1.2075
+C 0.735
+Ca 1.89
+Cd 1.6275
+Ce 1.9425
+Cl 1.05
+Co 1.4175
+Cr 1.47
+Cs 2.73
+Cu 1.4175
+Dy 1.8375
+Er 1.8375
+Eu 1.9425
+F 0.525
+Fe 1.47
+Ga 1.365
+Gd 1.89
+Ge 1.3125
+H 0.2625
+Hf 1.6275
+Hg 1.575
+Ho 1.8375
+I 1.47
+In 1.6275
+Ir 1.4175
+K 2.31
+La 2.0475
+Li 1.5225
+Lu 1.8375
+Mg 1.575
+Mn 1.47
+Mo 1.5225
+N 0.6825
+Na 1.89
+Nb 1.5225
+Nd 1.9425
+Ni 1.4175
+Np 1.8375
+O 0.63
+Os 1.365
+P 1.05
+Pa 1.89
+Pb 1.89
+Pd 1.47
+Pm 1.9425
+Po 1.995
+Pr 1.9425
+Pt 1.4175
+Pu 1.8375
+Ra 2.2575
+Rb 2.4675
+Re 1.4175
+Rh 1.4175
+Ru 1.365
+S 1.05
+Sb 1.5225
+Sc 1.68
+Se 1.2075
+Si 1.155
+Sm 1.9425
+Sn 1.5225
+Sr 2.1
+Ta 1.5225
+Tb 1.8375
+Tc 1.4175
+Te 1.47
+Th 1.89
+Ti 1.47
+Tl 1.995
+Tm 1.8375
+U 1.8375
+V 1.4175
+W 1.4175
+Y 1.89
+Yb 1.8375
+Zn 1.4175
+Zr 1.6275
+Vac 0.0
diff --git a/data/refs.txt b/data/refs.txt
new file mode 100644
index 0000000..edd5f07
--- /dev/null
+++ b/data/refs.txt
@@ -0,0 +1,5 @@
+The atomic radii were taken from
+
+J.C. Slater, J. Chem. Phys. 1964, 39, 3199.
+
+and multiplied by 1.05 (for additional insurance that the atoms are not too close).
diff --git a/data/rocksalt.lat b/data/rocksalt.lat
new file mode 100644
index 0000000..0ad7c1c
--- /dev/null
+++ b/data/rocksalt.lat
@@ -0,0 +1,6 @@
+1 1 1 90 90 90
+0   0.5 0.5
+0.5 0   0.5
+0.5 0.5 0
+0   0   0 A
+0.5 0.5 0.5 B
diff --git a/data/sc.lat b/data/sc.lat
new file mode 100644
index 0000000..be6ebf2
--- /dev/null
+++ b/data/sc.lat
@@ -0,0 +1,5 @@
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+0 0 0 A
diff --git a/data/sgte_elements.tdb b/data/sgte_elements.tdb
new file mode 100644
index 0000000..ec276e4
--- /dev/null
+++ b/data/sgte_elements.tdb
@@ -0,0 +1,76 @@
+ELEMENT ELEM_AG FCC_A1 0.107868 5745. 42.55 !
+ELEMENT ELEM_AL FCC_A1 0.0269815 4540. 28.30 !
+ELEMENT ELEM_AM DHCP 0.243 6407.00 55.3960 !
+ELEMENT ELEM_AS RHOMBOHEDRAL_A7 0.074922 5117.032 35.6895 !
+ELEMENT ELEM_AU FCC_A1 0.196966 6016.592 47.4884 !
+ELEMENT ELEM_B BETA_RHOMBO_B 0.01081 1222.0 5.9 !
+ELEMENT ELEM_BA BCC_A2 0.13733 6910.0 62.50 !
+ELEMENT ELEM_BE HCP_A3 0.00901218 1950.0 9.50 !
+ELEMENT ELEM_BI RHOMBOHEDRAL_A7 0.20898 6426.624 56.735 !
+ELEMENT ELEM_C GRAPHITE 0.012011 1054.0 5.7423 !
+ELEMENT ELEM_CA FCC_A1 0.04008 5736.0 41.588 !
+ELEMENT ELEM_CD HCP_A3 0.11241 6247. 51.80 !
+ELEMENT ELEM_CE FCC_A1 0.14012 7280.16 69.4544 !
+ELEMENT ELEM_CO HCP_A3 0.0589332 4765.567 30.0400 !
+ELEMENT ELEM_CR BCC_A2 0.051996 4050.0 23.5429 !
+ELEMENT ELEM_CS BCC_A2 0.132905 7711.000 85.23 !
+ELEMENT ELEM_CU FCC_A1 0.063546 5004. 33.15 !
+ELEMENT ELEM_DY HCP_A3 0.1625 8865.896 75.5630 !
+ELEMENT ELEM_ER HCP_A3 0.16726 7392.2912 73.17816 !
+ELEMENT ELEM_EU BCC_A2 0.15196 8004.0 80.79304 !
+ELEMENT ELEM_FE BCC_A2 0.055847 4489.0 27.2797 !
+ELEMENT ELEM_GA ORTHORHOMBIC_GA 0.06972 5572.0 40.727 !
+ELEMENT ELEM_GD HCP_A3 0.15725 9087.648 67.9482 !
+ELEMENT ELEM_GE DIAMOND_A4 0.07259 4636. 31.09 !
+ELEMENT ELEM_HF HCP_A3 0.17849 5845.0 43.56 !
+ELEMENT ELEM_HG LIQUID 0.20059 9342. 75.90 !
+ELEMENT ELEM_HO HCP_A3 0.16493 7995.624 75.0191 !
+ELEMENT ELEM_IN TETRAGONAL_A6 0.11482 6610.0 57.65 !
+ELEMENT ELEM_IR FCC_A1 0.19222 5267.656 35.5054 !
+ELEMENT ELEM_K BCC_A2 0.0390983 7088. 64.68 !
+ELEMENT ELEM_LA DHCP 0.138905 6665.112 56.9024 !
+ELEMENT ELEM_LI BCC_A2 0.006941 4632.00 29.12 !
+ELEMENT ELEM_LU HCP_A3 0.174967 6388.968 50.9611 !
+ELEMENT ELEM_MG HCP_A3 0.024305 4998.0 32.671 !
+ELEMENT ELEM_MN CBCC_A12 0.054938 4995.696 32.2206 !
+ELEMENT ELEM_MO BCC_A2 0.09594 4589.0 28.56 !
+ELEMENT ELEM_NA BCC_A2 0.0229898 6460. 51.3000 !
+ELEMENT ELEM_NB BCC_A2 0.0929064 5220.0 36.27 !
+ELEMENT ELEM_ND DHCP 0.14424 7133.72 7 !
+ELEMENT ELEM_NI FCC_A1 0.05869 4787.0 29.7955 !
+ELEMENT ELEM_NP ORTHO_AC 0.237048 6606.536 50.4590 !
+ELEMENT ELEM_OS HCP_A3 0.1902 32.6352 3306.00 !
+ELEMENT ELEM_P WHITE_P 0.0309738 5360.0 41.09 !
+ELEMENT ELEM_PA BCT_AA 0.231036 6439.176 51.882 !
+ELEMENT ELEM_PB FCC_A1 0.2072 6870. 64.80 !
+ELEMENT ELEM_PD FCC_A1 0.10642 5468.488 37.8234 !
+ELEMENT ELEM_PR DHCP 0.140908 7418.232 73.9313 !
+ELEMENT ELEM_PT FCC_A1 0.19508 5723.712 41.6308 !
+ELEMENT ELEM_PU ALPHA_PU 0.244 6902.0 54.4610 !
+ELEMENT ELEM_RB BCC_A2 0.0854678 7489. 76.78 !
+ELEMENT ELEM_RE HCP_A3 0.186207 5355.52 36.5263 !
+ELEMENT ELEM_RH FCC_A1 0.102905 4920.384 31.5556 !
+ELEMENT ELEM_RU HCP_A3 0.10107 4602.4 28.6144 !
+ELEMENT ELEM_S ORTHORHOMBIC_S 0.03206 4412.0 32.054 !
+ELEMENT ELEM_SB RHOMBOHEDRAL_A7 0.12175 5870.152 45.5219 !
+ELEMENT ELEM_SC HCP_A3 0.0449559 5217.448 34.6435 !
+ELEMENT ELEM_SE HEXAGONAL_A8 0.07896 5514.512 41.9655 !
+ELEMENT ELEM_SI DIAMOND_A4 0.0280855 3217. 18.81 !
+ELEMENT ELEM_SM RHOMB_C19 0.15036 7573.04 69.4962 !
+ELEMENT ELEM_SN BCT_A5 0.11869 6323. 51.18 !
+ELEMENT ELEM_SR FCC_A1 0.08762 6568. 55.694 !
+ELEMENT ELEM_TA BCC_A2 0.180948 5681.872 41.4718 !
+ELEMENT ELEM_TB HCP_A3 0.158925 9426.552 73.3037 !
+ELEMENT ELEM_TC HCP_A3 0.098 32.9856 2430.01 !
+ELEMENT ELEM_TE HEXAGONAL_A8 0.1276 6121.192 49.4967 !
+ELEMENT ELEM_TH FCC_A1 0.232038 6350. 51.8 !
+ELEMENT ELEM_TI HCP_A3 0.04788 4824. 30.72 !
+ELEMENT ELEM_TL HCP_A3 0.204383 6831.97 64.2997 !
+ELEMENT ELEM_TM HCP_A3 0.168934 7397.312 74.01496 !
+ELEMENT ELEM_U ORTHORHOMBIC_A20 0.238029 6364. 50.20 !
+ELEMENT ELEM_V BCC_A2 0.0509415 4507.0 30.89 !
+ELEMENT ELEM_W BCC_A2 0.18385 4970.0 32.6176 !
+ELEMENT ELEM_Y HCP_A3 0.0889059 5966.384 44.4341 !
+ELEMENT ELEM_YB FCC_A1 0.17304 6711.136 59.8312 !
+ELEMENT ELEM_ZN HCP_ZN 0.06538 5657. 41.63 !
+ELEMENT ELEM_ZR HCP_A3 0.09122 5566.27 39.1809 !
diff --git a/data/sgte_freee.tdb b/data/sgte_freee.tdb
new file mode 100644
index 0000000..9dbaca9
--- /dev/null
+++ b/data/sgte_freee.tdb
@@ -0,0 +1,415 @@
+FUNCTION SGTE_FCC_A1_ELEM_AG    298.15<NL>  -7209.512+118.202013*T-23.8463314*T*LN(T)-1.790585E-3*T**2-0.398587E-6*T**3<NL> -12011*T**(-1);  1234.93 Y<NL> -15095.252+190.266404*T-33.472*T*LN(T)+1411.773E26*T**(-9);  3000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_AG    298.15<NL>  -6909.512+118.502013*T-23.8463314*T*LN(T)-1.790585E-3*T**2-0.398587E-6*T**3<NL> -12011*T**(-1);  1234.93 Y<NL> -14795.252+190.566404*T-33.472*T*LN(T)+1411.773E26*T**(-9);  3000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_AG    298.15<NL>  -3809.512+117.152013*T-23.8463314*T*LN(T)-1.790585E-3*T**2-0.398587E-6*T**3<NL> -12011*T**(-1);  1234.93 Y<NL> -11695.252+189.216404*T-33.472*T*LN(T)+1411.773E26*T**(-9);  3000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_AG    298.15<NL>  3815.564+109.310993*T-23.8463314*T*LN(T)-1.790585E-3*T**2-0.398587E-6*T**3<NL> -12011*T**(-1)-1033.905E-23*T**7;  1234.93 Y<NL> -3587.111+180.964656*T-33.472*T*LN(T);  3000.00 N !
+PARAMETER  G(CUB_A13,ELEM_AG;0)   298.15<NL>   -3809.512+117.152013*T-23.8463314*T*LN(T)-1.790585E-3*T**2-0.398587E-6*T**3<NL>  -12011*T**(-1);  1234.93 Y<NL>  -11695.252+189.216404*T-33.472*T*LN(T)+1411.773E26*T**(-9);  3000.00 N !
+FUNCTION SGTE_BCT_A5_ELEM_AG    298.15<NL>  -3025.412+118.202013*T-23.8463314*T*LN(T)-1.790585E-3*T**2-0.398587E-6*T**3<NL> -12011*T**(-1);  1234.93 Y<NL> -10911.152+190.266404*T-33.472*T*LN(T)+1411.773E26*T**(-9);  3000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_AL    298.15<NL>  -7976.15+137.093038*T-24.3671976*T*LN(T)-1.884662E-3*T**2-0.877664E-6*T**3<NL> +74092*T**(-1);   700.00 Y<NL>  -11276.24+223.048446*T-38.5844296*T*LN(T)+18.531982E-3*T**2-5.764227E-6*T**3<NL> +74092*T**(-1);   933.47 Y<NL> -11278.378+188.684153*T-31.748192*T*LN(T)-1230.524E25*T**(-9);  2900.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_AL    298.15<NL>  -2495.15+135.293038*T-24.3671976*T*LN(T)-1.884662E-3*T**2-0.877664E-6*T**3<NL> +74092*T**(-1);   700.00 Y<NL>  -5795.24+221.248446*T-38.5844296*T*LN(T)+18.531982E-3*T**2-5.764227E-6*T**3<NL> +74092*T**(-1);   933.47 Y<NL> -5797.378+186.884153*T-31.748192*T*LN(T)-1230.524E25*T**(-9);  2900.00 N !
+FUNCTION SGTE_HCP_ZN_ELEM_AL    298.15<NL>  -2495.15+135.293038*T-24.3671976*T*LN(T)-1.884662E-3*T**2-0.877664E-6*T**3<NL> +74092*T**(-1);   700.00 Y<NL>  -5795.24+221.248446*T-38.5844296*T*LN(T)+18.531982E-3*T**2-5.764227E-6*T**3<NL> +74092*T**(-1);   933.47 Y<NL> -5797.378+186.884153*T-31.748192*T*LN(T)-1230.524E25*T**(-9);  2900.00 N !
+FUNCTION SGTE_CBCC_A12_ELEM_AL    298.15<NL>  2107.25+132.280038*T-24.3671976*T*LN(T)-1.884662E-3*T**2-0.877664E-6*T**3<NL> +74092*T**(-1);   700.00 Y<NL>  -1192.84+218.235446*T-38.5844296*T*LN(T)+18.531982E-3*T**2-5.764227E-6*T**3<NL> +74092*T**(-1);   933.47 Y<NL> -1194.978+183.871153*T-31.748192*T*LN(T)-1230.524E25*T**(-9);  2900.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_AL    298.15<NL>  2106.85+132.280038*T-24.3671976*T*LN(T)-1.884662E-3*T**2-0.877664E-6*T**3<NL> +74092*T**(-1);   700.00 Y<NL>  -1193.24+218.235446*T-38.5844296*T*LN(T)+18.531982E-3*T**2-5.764227E-6*T**3<NL> +74092*T**(-1);   933.47 Y<NL> -1195.378+183.871153*T-31.748192*T*LN(T)-1230.524E25*T**(-9);  2900.00 N !
+FUNCTION SGTE_CUB_A13_ELEM_AL    298.15<NL>  2944.29+132.281438*T-24.3671976*T*LN(T)-1.884662E-3*T**2-0.877664E-6*T**3<NL> +74092*T**(-1);   700.00 Y<NL>  -355.8+218.236846*T-38.5844296*T*LN(T)+18.531982E-3*T**2-5.764227E-6*T**3<NL> +74092*T**(-1);   933.47 Y<NL> -357.938+183.872553*T-31.748192*T*LN(T)-1230.524E25*T**(-9);  2900.00 N !
+FUNCTION SGTE_LIQUID_ELEM_AL    298.15<NL>  3028.879+125.251171*T-24.3671976*T*LN(T)-1.884662E-3*T**2-0.877664E-6*T**3<NL> +74092*T**(-1)+79.337E-21*T**7;   700.00 Y<NL>  -271.21+211.206579*T-38.5844296*T*LN(T)+18.531982E-3*T**2-5.764227E-6*T**3<NL> +74092*T**(-1)+79.337E-21*T**7;   933.47 Y<NL> -795.996+177.430178*T-31.748192*T*LN(T);  2900.00 N !
+FUNCTION SGTE_BCT_A5_ELEM_AL    298.15<NL>  2106.85+132.280038*T-24.3671976*T*LN(T)-1.884662E-3*T**2-0.877664E-6*T**3<NL> +74092*T**(-1);   700.00 Y<NL>  -1193.24+218.235446*T-38.5844296*T*LN(T)+18.531982E-3*T**2-5.764227E-6*T**3<NL> +74092*T**(-1);   933.47 Y<NL> -1195.378+183.871153*T-31.748192*T*LN(T)-1230.524E25*T**(-9);  2900.00 N !
+FUNCTION SGTE_DIAMOND_A4_ELEM_AL    298.15<NL>  -7976.15+167.093038*T-24.3671976*T*LN(T)-1.884662E-3*T**2-0.877664E-6*T**3<NL> +74092*T**(-1);   700.00 Y<NL>  -11276.24+253.048446*T-38.5844296*T*LN(T)+18.531982E-3*T**2-5.764227E-6*T**3<NL> +74092*T**(-1);   933.47 Y<NL> -11278.378+218.684153*T-31.748192*T*LN(T)-1230.524E25*T**(-9);  2900.00 N !
+FUNCTION SGTE_DHCP_ELEM_AM    298.15<NL>  -6639.201+89.645685*T-21.1868*T*LN(T)-5.59955E-3*T**2-0.541038E-6*T**3<NL> -30424*T**(-1);  1329.00 Y<NL> -21702.938+241.107269*T-41.84*T*LN(T);  3000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_AM    298.15<NL>  -5224.899+99.204329*T-23.1377*T*LN(T)-2.94694E-3*T**2-0.664773E-6*T**3<NL> -18507*T**(-1);  1018.00 Y<NL>  -2935.853+73.800069*T-19.4406*T*LN(T)-5.418E-3*T**2-0.375233E-6*T**3<NL> -260435*T**(-1);  1548.70 Y<NL> -22179.593+241.353807*T-41.84*T*LN(T);  3000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_AM    298.15<NL>  -665.396+85.114354*T-21.1868*T*LN(T)-5.5995E-3*T**2-0.541033E-6*T**3<NL> -30424*T**(-1);   999.00 Y<NL>  -7800.332+63.93115*T-15.8832*T*LN(T)-19.0671E-3*T**2+2.291117E-6*T**3<NL> +2287195*T**(-1);  1339.00 Y<NL> -13153.887+219.600832*T-39.748*T*LN(T);  1449.00 Y<NL>  70352.138-326.394464*T+33.413*T*LN(T)-27.36485E-3*T**2+1.801717E-6*T**3<NL> -17379450*T**(-1);  2183.60 Y<NL> -16925.244+237.367028*T-41.84*T*LN(T);  3000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_AM    298.15<NL>  13271.499+75.525185*T-21.1868*T*LN(T)-5.59955E-3*T**2-0.541038E-6*T**3<NL> -30424*T**(-1);  1329.00 Y<NL> -1792.238+226.986769*T-41.84*T*LN(T);  3000.00 N !
+FUNCTION SGTE_RHOMBOHEDRAL_A7_ELEM_AS    298.15<NL> -7270.447+122.211069*T-23.3144*T*LN(T)-2.71613E-3*T**2+11600*T**(-1);  1090.00 Y<NL> -10454.913+163.457433*T-29.216037*T*LN(T);  1200.00 N !
+FUNCTION SGTE_LIQUID_ELEM_AS    298.15<NL> 17172.453+99.78639*T-23.3144*T*LN(T)-2.71613E-3*T**2+11600*T**(-1);  1090.00 Y<NL> 13987.987+141.032754*T-29.216037*T*LN(T);  1200.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_AS    298.15<NL> 17603.553+107.471069*T-23.3144*T*LN(T)-2.71613E-3*T**2+11600*T**(-1);  1090.00 Y<NL> 14419.087+148.717433*T-29.216037*T*LN(T);  1200.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_AS    298.15<NL> 17603.553+106.111069*T-23.3144*T*LN(T)-2.71613E-3*T**2+11600*T**(-1);  1090.00 Y<NL> 14419.087+147.357433*T-29.216037*T*LN(T);  1200.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_AS    298.15<NL> 17603.553+108.211069*T-23.3144*T*LN(T)-2.71613E-3*T**2+11600*T**(-1);  1090.00 Y<NL> 14419.087+149.457433*T-29.216037*T*LN(T);  1200.00 N !
+FUNCTION SGTE_RED_P_ELEM_AS  298.15 <NL> -1488.447+118.356409*T-23.3144*T*LN(T)-2.71613E-3*T**2+11600*T**(-1);  1090.00 Y<NL> -4672.913+159.602773*T-29.216037*T*LN(T);  1200.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_AU    298.15<NL>  -6938.856+106.830098*T-22.75455*T*LN(T)-3.85924E-3*T**2+0.379625E-6*T**3<NL> -25097*T**(-1);   929.40 Y<NL>  -93586.481+1021.69543*T-155.7067449*T*LN(T)+87.56015E-3*T**2<NL> -11.518713E-6*T**3+10637210*T**(-1);  1337.33 Y<NL>  314067.829-2016.378254*T+263.2522592*T*LN(T)-118.216828E-3*T**2<NL> +8.923844E-6*T**3-67999832*T**(-1);  1735.80 Y<NL> -12133.783+165.272524*T-30.9616*T*LN(T);  3200.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_AU    298.15<NL>  -6698.106+108.430098*T-22.75455*T*LN(T)-3.85924E-3*T**2+0.379625E-6*T**3<NL> -25097*T**(-1);   929.40 Y<NL>  -93345.731+1023.29543*T-155.7067449*T*LN(T)+87.56015E-3*T**2<NL> -11.518713E-6*T**3+10637210*T**(-1);  1337.33 Y<NL>  314308.579-2014.778254*T+263.2522592*T*LN(T)-118.216828E-3*T**2<NL> +8.923844E-6*T**3-67999832*T**(-1);  1735.80 Y<NL> -11893.033+166.872524*T-30.9616*T*LN(T);  3200.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_AU    298.15<NL>  -2688.856+105.730098*T-22.75455*T*LN(T)-3.85924E-3*T**2+0.379625E-6*T**3<NL> -25097*T**(-1);   929.40 Y<NL>  -89336.481+1020.59543*T-155.7067449*T*LN(T)+87.56015E-3*T**2<NL> -11.518713E-6*T**3+10637210*T**(-1);  1337.33 Y<NL>  318317.829-2017.478254*T+263.2522592*T*LN(T)-118.216828E-3*T**2<NL> +8.923844E-6*T**3-67999832*T**(-1);  1735.80 Y<NL> -7883.783+164.172524*T-30.9616*T*LN(T);  3200.00 N !
+FUNCTION SGTE_LIQUID_ELEM_AU    298.15<NL>  5613.144+97.444232*T-22.75455*T*LN(T)-3.85924E-3*T**2+0.379625E-6*T**3<NL> -25097*T**(-1);   929.40 Y<NL>  -81034.481+1012.309564*T-155.7067449*T*LN(T)+87.56015E-3*T**2<NL> -11.518713E-6*T**3+10637210*T**(-1);  1337.33 Y<NL>  326619.829-2025.76412*T+263.2522592*T*LN(T)-118.216828E-3*T**2<NL> +8.923844E-6*T**3-67999832*T**(-1);  1735.80 Y<NL> 418.217+155.886658*T-30.9616*T*LN(T);  3200.00 N !
+FUNCTION SGTE_BETA_RHOMBO_B_ELEM_B    298.15<NL>  -7735.284+107.111864*T-15.6641*T*LN(T)-6.864515E-3*T**2+0.618878E-6*T**3<NL> +370843*T**(-1);  1100.00 Y<NL>  -16649.474+184.801744*T-26.6047*T*LN(T)-0.79809E-3*T**2-0.02556E-6*T**3<NL> +1748270*T**(-1);  2348.00 Y<NL>  -36667.582+231.336244*T-31.5957527*T*LN(T)-1.59488E-3*T**2+0.134719E-6*T**3<NL> +11205883*T**(-1);  3000.00 Y<NL> -21530.653+222.396264*T-31.4*T*LN(T);  6000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_B    298.15<NL>  40723.275+86.843839*T-15.6641*T*LN(T)-6.864515E-3*T**2+0.618878E-6*T**3<NL> +370843*T**(-1);   500.00 Y<NL>  41119.703+82.101722*T-14.9827763*T*LN(T)-7.095669E-3*T**2+0.507347E-6*T**3<NL> +335484*T**(-1);  2348.00 Y<NL> 28842.012+200.94731*T-31.4*T*LN(T);  6000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_B    298.15<NL>  35778.716+94.894864*T-15.6641*T*LN(T)-6.864515E-3*T**2+0.618878E-6*T**3<NL> +370843*T**(-1);  1100.00 Y<NL>  26864.526+172.584744*T-26.6047*T*LN(T)-0.79809E-3*T**2-0.02556E-6*T**3<NL> +1748270*T**(-1);  2348.00 Y<NL>  6846.418+219.119244*T-31.5957527*T*LN(T)-1.59488E-3*T**2+0.134719E-6*T**3<NL> +11205883*T**(-1);  3000.00 Y<NL> 21983.347+210.179264*T-31.4*T*LN(T);  6000.00 N !
+FUNCTION SGTE_DIAMOND_A4_ELEM_B    298.15<NL>  -7725.284+107.111864*T-15.6641*T*LN(T)-6.864515E-3*T**2+0.618878E-6*T**3<NL> +370843*T**(-1);  1100.00 Y<NL>  -16639.474+184.801744*T-26.6047*T*LN(T)-0.79809E-3*T**2-0.02556E-6*T**3<NL> +1748270*T**(-1);  2348.00 Y<NL>  -36657.582+231.336244*T-31.5957527*T*LN(T)-1.59488E-3*T**2+0.134719E-6*T**3<NL> +11205883*T**(-1);  3000.00 Y<NL> -21520.653+222.396264*T-31.4*T*LN(T);  6000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_B    298.15<NL>  42472.716+97.405864*T-15.6641*T*LN(T)-6.864515E-3*T**2+0.618878E-6*T**3<NL> +370843*T**(-1);  1100.00 Y<NL>  33558.526+175.095744*T-26.6047*T*LN(T)-0.79809E-3*T**2-0.02556E-6*T**3<NL> +1748270*T**(-1);  2348.00 Y<NL>  13540.418+221.630244*T-31.5957527*T*LN(T)-1.59488E-3*T**2+0.134719E-6*T**3<NL> +11205883*T**(-1);  3000.00 Y<NL> 28677.347+212.690264*T-31.4*T*LN(T);  6000.00 N !
+FUNCTION SGTE_GRAPHITE_ELEM_B    298.15<NL>  2264.716+105.111864*T-15.6641*T*LN(T)-6.864515E-3*T**2+0.618878E-6*T**3<NL> +370843*T**(-1);  1100.00 Y<NL>  -6649.474+182.801744*T-26.6047*T*LN(T)-0.79809E-3*T**2-0.02556E-6*T**3<NL> +1748270*T**(-1);  2348.00 Y<NL>  -26667.582+229.336244*T-31.5957527*T*LN(T)-1.59488E-3*T**2+0.134719E-6*T**3<NL> +11205883*T**(-1);  3000.00 Y<NL> -11530.653+220.396264*T-31.4*T*LN(T);  6000.00 N !
+PARAMETER  G(BCC_A2,ELEM_B;0)   298.15<NL>   35778.716+94.894864*T-15.6641*T*LN(T)-6.864515E-3*T**2+0.618878E-6*T**3<NL>  +370843*T**(-1);  1100.00 Y<NL>   26864.526+172.584744*T-26.6047*T*LN(T)-0.79809E-3*T**2-0.02556E-6*T**3<NL>  +1748270*T**(-1);  2348.00 Y<NL>   6846.418+219.119244*T-31.5957527*T*LN(T)-1.59488E-3*T**2+0.134719E-6*T**3<NL>  +11205883*T**(-1);  3000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_BA    298.15<NL>  -17685.226+233.78606*T-42.889*T*LN(T)-1.8314E-3*T**2-0.000095E-6*T**3<NL> +705880*T**(-1);  1000.00 Y<NL>  -64873.614+608.188389*T-94.2824199*T*LN(T)+19.504772E-3*T**2-1.051353E-6*T**3<NL> +8220192*T**(-1);  2995.00 Y<NL> 8083.889+136.780042*T-32.2*T*LN(T);  4000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_BA    298.15<NL>  -9738.988+229.540143*T-43.4961089*T*LN(T)-2.346416E-3*T**2+0.991223E-6*T**3<NL> +723016*T**(-1);  1000.00 Y<NL>  -7381.093+235.49642*T-45.103*T*LN(T)+2.154E-3*T**2+0.000027E-6*T**3<NL> -365*T**(-1);  2995.00 Y<NL> 11940.282+132.212*T-32.2*T*LN(T);  4000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_BA    298.15<NL>  -15685.226+235.08606*T-42.889*T*LN(T)-1.8314E-3*T**2-0.000095E-6*T**3<NL> +705880*T**(-1);  1000.00 Y<NL>  -62873.614+609.488389*T-94.2824199*T*LN(T)+19.504772E-3*T**2-1.051353E-6*T**3<NL> +8220192*T**(-1);  2995.00 Y<NL> 10083.889+138.080042*T-32.2*T*LN(T);  4000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_BA    298.15<NL>  -15885.226+234.38606*T-42.889*T*LN(T)-1.8314E-3*T**2-0.000095E-6*T**3<NL> +705880*T**(-1);  1000.00 Y<NL>  -63073.614+608.788389*T-94.2824199*T*LN(T)+19.504772E-3*T**2-1.051353E-6*T**3<NL> +8220192*T**(-1);  2995.00 Y<NL> 9883.889+137.380042*T-32.2*T*LN(T);  4000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_BE    298.15<NL>  -8553.651+137.560219*T-21.204*T*LN(T)-2.84715E-3*T**2-0.160413E-6*T**3<NL> +293690*T**(-1);  1527.00 Y<NL>  -121305.858+772.405844*T-103.9842999*T*LN(T)+21.078651E-3*T**2<NL> -1.119065E-6*T**3+27251743*T**(-1);  3000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_BE    298.15<NL>  -1076.057+109.411712*T-17.1727841*T*LN(T)-8.672487E-3*T**2+0.961427E-6*T**3<NL> +242309*T**(-1);  1527.00 Y<NL> -6970.378+196.411689*T-30*T*LN(T);  1560.00 Y<NL>  -2609.973+178.131722*T-27.7823769*T*LN(T)-0.103629E-3*T**2-0.059331E-6*T**3<NL> -1250847*T**(-1);  3000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_BE    298.15<NL>  7511.838+120.362788*T-20.0497038*T*LN(T)-4.821347E-3*T**2+0.415958E-6*T**3<NL> +281044*T**(-1);  1560.00 Y<NL>  5364.713+156.961141*T-25.486*T*LN(T)-1.0572E-3*T**2-0.001117E-6*T**3<NL> +15920*T**(-1);  3000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_BE    298.15<NL>  -2204.651+136.475219*T-21.204*T*LN(T)-2.84715E-3*T**2-0.160413E-6*T**3<NL> +293690*T**(-1);  1527.00 Y<NL>  -114956.858+771.320844*T-103.9842999*T*LN(T)+21.078651E-3*T**2<NL> -1.119065E-6*T**3+27251743*T**(-1);  3000.00 N !
+FUNCTION SGTE_RHOMBOHEDRAL_A7_ELEM_BI    298.15<NL> -7817.776+128.418925*T-28.4096529*T*LN(T)+12.338888E-3*T**2-8.381598E-6*T**3;<NL>   544.55 Y<NL>  30208.022-393.650351*T+51.8556592*T*LN(T)-75.311163E-3*T**2+13.499885E-6*T**3<NL> -3616168*T**(-1)+166.145E23*T**(-9);   800.00 Y<NL>  -11045.664+182.548971*T-35.9824*T*LN(T)+7.4266E-3*T**2-1.046E-6*T**3<NL> +166.145E23*T**(-9);  1200.00 Y<NL> -7581.312+124.77144*T-27.196*T*LN(T)+166.145E23*T**(-9);  3000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_BI    298.15<NL>  3428.29+107.782416*T-28.4096529*T*LN(T)+12.338888E-3*T**2-8.381598E-6*T**3<NL> -59.549E-20*T**7;   544.55 Y<NL>  41544.282-414.460769*T+51.8556592*T*LN(T)-75.311163E-3*T**2+13.499885E-6*T**3<NL> -3616168*T**(-1);   800.00 Y<NL> 290.595+161.738553*T-35.9824*T*LN(T)+7.4266E-3*T**2-1.046E-6*T**3;  1200.00 Y<NL> 3754.947+103.961021*T-27.196*T*LN(T);  3000.00 N !
+FUNCTION SGTE_TETRAGONAL_A6_ELEM_BI    298.15<NL> -3633.706+128.418925*T-28.4096529*T*LN(T)+12.338888E-3*T**2-8.381598E-6*T**3;<NL>   544.55 Y<NL>  34392.092-393.650351*T+51.8556592*T*LN(T)-75.311163E-3*T**2+13.499885E-6*T**3<NL> -3616168*T**(-1)+166.145E23*T**(-9);   800.00 Y<NL>  -6861.594+182.548971*T-35.9824*T*LN(T)+7.4266E-3*T**2-1.046E-6*T**3<NL> +166.145E23*T**(-9);  1200.00 Y<NL> -3397.242+124.77144*T-27.196*T*LN(T)+166.145E23*T**(-9);  3000.00 N !
+FUNCTION SGTE_BCT_A5_ELEM_BI    298.15<NL> -3633.706+128.418925*T-28.4096529*T*LN(T)+12.338888E-3*T**2-8.381598E-6*T**3;<NL>   544.55 Y<NL>  34392.092-393.650351*T+51.8556592*T*LN(T)-75.311163E-3*T**2+13.499885E-6*T**3<NL> -3616168*T**(-1)+166.145E23*T**(-9);   800.00 Y<NL>  -6861.594+182.548971*T-35.9824*T*LN(T)+7.4266E-3*T**2-1.046E-6*T**3<NL> +166.145E23*T**(-9);  1200.00 Y<NL> -3397.242+124.77144*T-27.196*T*LN(T)+166.145E23*T**(-9);  3000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_BI    298.15<NL> 3479.224+114.518925*T-28.4096529*T*LN(T)+12.338888E-3*T**2-8.381598E-6*T**3;<NL>   544.55 Y<NL>  41505.022-407.550351*T+51.8556592*T*LN(T)-75.311163E-3*T**2+13.499885E-6*T**3<NL> -3616168*T**(-1)+166.145E23*T**(-9);   800.00 Y<NL>  251.336+168.648971*T-35.9824*T*LN(T)+7.4266E-3*T**2-1.046E-6*T**3<NL> +166.145E23*T**(-9);  1200.00 Y<NL> 3715.688+110.87144*T-27.196*T*LN(T)+166.145E23*T**(-9);  3000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_BI    298.15<NL> 2082.224+115.918925*T-28.4096529*T*LN(T)+12.338888E-3*T**2-8.381598E-6*T**3;<NL>   544.55 Y<NL>  40108.022-406.150351*T+51.8556592*T*LN(T)-75.311163E-3*T**2+13.499885E-6*T**3<NL> -3616168*T**(-1)+166.145E23*T**(-9);   800.00 Y<NL>  -1145.664+170.048971*T-35.9824*T*LN(T)+7.4266E-3*T**2-1.046E-6*T**3<NL> +166.145E23*T**(-9);  1200.00 Y<NL> 2318.688+112.27144*T-27.196*T*LN(T)+166.145E23*T**(-9);  3000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_BI    298.15<NL> 2082.224+116.618925*T-28.4096529*T*LN(T)+12.338888E-3*T**2-8.381598E-6*T**3;<NL>   544.55 Y<NL>  40108.022-405.450351*T+51.8556592*T*LN(T)-75.311163E-3*T**2+13.499885E-6*T**3<NL> -3616168*T**(-1)+166.145E23*T**(-9);   800.00 Y<NL>  -1145.664+170.748971*T-35.9824*T*LN(T)+7.4266E-3*T**2-1.046E-6*T**3<NL> +166.145E23*T**(-9);  1200.00 Y<NL> 2318.688+112.97144*T-27.196*T*LN(T)+166.145E23*T**(-9);  3000.00 N !
+FUNCTION SGTE_TET_ALPHA1_ELEM_BI    298.15<NL> -3583.776+128.418925*T-28.4096529*T*LN(T)+12.338888E-3*T**2-8.381598E-6*T**3;<NL>   544.55 Y<NL>  34442.022-393.650351*T+51.8556592*T*LN(T)-75.311163E-3*T**2+13.499885E-6*T**3<NL> -3616168*T**(-1)+166.145E23*T**(-9);   800.00 Y<NL>  -6811.664+182.548971*T-35.9824*T*LN(T)+7.4266E-3*T**2-1.046E-6*T**3<NL> +166.145E23*T**(-9);  1200.00 Y<NL> -3347.312+124.77144*T-27.196*T*LN(T)+166.145E23*T**(-9);  3000.00 N !
+FUNCTION SGTE_GRAPHITE_ELEM_C    298.15<NL>  -17368.441+170.73*T-24.3*T*LN(T)-0.4723E-3*T**2+2562600*T**(-1)<NL> -264300000*T**(-2)+1.2E10*T**(-3);  6000.00 N !
+FUNCTION SGTE_DIAMOND_A4_ELEM_C    298.15<NL>  -16359.441+175.61*T-24.31*T*LN(T)-0.4723E-3*T**2+2698000*T**(-1)<NL> -261000000*T**(-2)+1.11E10*T**(-3);  6000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_C    298.15<NL>  100000.559+146.1*T-24.3*T*LN(T)-0.4723E-3*T**2+2562600*T**(-1)<NL> -264300000*T**(-2)+1.2E10*T**(-3);  6000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_CA    298.15<NL> -4955.062+72.794266*T-16.3138*T*LN(T)-11.10455E-3*T**2-133574*T**(-1);<NL>  1115.00 Y<NL>  -107304.428+799.982066*T-114.2922467*T*LN(T)+23.733814E-3*T**2-1.2438E-6*T**3<NL> +18245540*T**(-1);  3000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_CA    298.15<NL>  -7020.852+142.970155*T-28.2541*T*LN(T)+7.2326E-3*T**2-4.500217E-6*T**3<NL> +60578*T**(-1);   716.00 Y<NL> 1640.475+1.999694*T-6.276*T*LN(T)-16.1921E-3*T**2-523000*T**(-1);  1115.00 Y<NL>  -142331.096+1023.549046*T-143.8726979*T*LN(T)+32.543127E-3*T**2<NL> -1.704079E-6*T**3+25353771*T**(-1);  3000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_CA    298.15<NL> 5844.846+62.4838*T-16.3138*T*LN(T)-11.10455E-3*T**2-133574*T**(-1);   500.00 Y<NL>  7838.856+18.2979*T-8.9874787*T*LN(T)-22.66537E-3*T**2+3.338303E-6*T**3<NL> -230193*T**(-1);  1115.00 Y<NL> -2654.938+188.9223*T-35*T*LN(T);  3000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_CA    298.15<NL> -4455.062+73.494266*T-16.3138*T*LN(T)-11.10455E-3*T**2-133574*T**(-1);<NL>  1115.00 Y<NL>  -106804.428+800.682066*T-114.2922467*T*LN(T)+23.733814E-3*T**2-1.2438E-6*T**3<NL> +18245540*T**(-1);  3000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_CD    298.15<NL> -7083.469+99.506198*T-22.0442408*T*LN(T)-6.273908E-3*T**2-6966*T**(-1);<NL>   594.22 Y<NL>  -20064.971+256.812233*T-45.1611543*T*LN(T)+8.832011E-3*T**2-0.899604E-6*T**3<NL> +1241290*T**(-1);  1500.00 Y<NL> -9027.489+148.20548*T-29.7064*T*LN(T);  1600.00 N !
+FUNCTION SGTE_LIQUID_ELEM_CD    298.15<NL> -955.025+89.209282*T-22.0442408*T*LN(T)-6.273908E-3*T**2-6966*T**(-1);<NL>   400.00 Y<NL>  21716.884-371.046869*T+53.1313898*T*LN(T)-115.159917E-3*T**2+28.899781E-6*T**3<NL> -1271815*T**(-1);   594.22 Y<NL> -3252.303+138.251107*T-29.7064*T*LN(T);  1600.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_CD    298.15<NL> -6191.169+98.586198*T-22.0442408*T*LN(T)-6.273908E-3*T**2-6966*T**(-1);<NL>   594.22 Y<NL>  -19172.671+255.892233*T-45.1611543*T*LN(T)+8.832011E-3*T**2-0.899604E-6*T**3<NL> +1241290*T**(-1);  1500.00 Y<NL> -8135.189+147.28548*T-29.7064*T*LN(T);  1600.00 N !
+FUNCTION SGTE_TETRAGONAL_A6_ELEM_CD    298.15<NL> -6191.169+98.586198*T-22.0442408*T*LN(T)-6.273908E-3*T**2-6966*T**(-1);<NL>   594.22 Y<NL>  -19172.671+255.892233*T-45.1611543*T*LN(T)+8.832011E-3*T**2-0.899604E-6*T**3<NL> +1241290*T**(-1);  1500.00 Y<NL> -8135.189+147.28548*T-29.7064*T*LN(T);  1600.00 N !
+FUNCTION SGTE_RHOMBO_A10_ELEM_CD    298.15<NL>  -6283.469+98.886198*T-22.0442408*T*LN(T)-6.273908E-3*T**2-6966*T**(-1);<NL>   594.22 Y<NL>   -19264.971+256.192233*T-45.1611543*T*LN(T)+8.832011E-3*T**2-0.899604E-6*T**3<NL>  +1241290*T**(-1);  1500.00 Y<NL>  -8227.489+147.58548*T-29.7064*T*LN(T);  1600.00 N !
+FUNCTION SGTE_BCT_A5_ELEM_CD    298.15<NL>  -2083.469+99.506198*T-22.0442408*T*LN(T)-6.273908E-3*T**2-6966*T**(-1);<NL>   594.22 Y<NL>   -15064.971+256.812233*T-45.1611543*T*LN(T)+8.832011E-3*T**2-0.899604E-6*T**3<NL>  +1241290*T**(-1);  1500.00 Y<NL>  -4027.489+148.20548*T-29.7064*T*LN(T);  1600.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_CE    298.15<NL>  -7160.519+84.23022*T-22.3664*T*LN(T)-6.7103E-3*T**2-0.320773E-6*T**3<NL> -18117*T**(-1);  1000.00 Y<NL>  -79678.506+659.4604*T-101.3224803*T*LN(T)+26.046487E-3*T**2-1.930297E-6*T**3<NL> +11531707*T**(-1);  2000.00 Y<NL> -14198.639+190.370192*T-37.6978*T*LN(T);  4000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_CE    298.15<NL>  -1354.69-5.21501*T-7.7305867*T*LN(T)-29.098402E-3*T**2+4.784299E-6*T**3<NL> -196303*T**(-1);  1000.00 Y<NL> -12101.106+187.449688*T-37.6142*T*LN(T);  1072.00 Y<NL>  -11950.375+186.333811*T-37.4627992*T*LN(T)-0.057145E-3*T**2+0.002348E-6*T**3<NL> -25897*T**(-1);  4000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_CE    298.15<NL>  4117.865-11.423898*T-7.5383948*T*LN(T)-29.36407E-3*T**2+4.827734E-6*T**3<NL> -198834*T**(-1);  1000.00 Y<NL> -6730.605+183.023193*T-37.6978*T*LN(T);  4000.00 N !
+FUNCTION SGTE_DHCP_ELEM_CE    298.15<NL>  -7283.058+84.66322*T-22.3664*T*LN(T)-6.7103E-3*T**2-0.320773E-6*T**3<NL> -18117*T**(-1);  1000.00 Y<NL>  -79801.045+659.8934*T-101.3224803*T*LN(T)+26.046487E-3*T**2-1.930297E-6*T**3<NL> +11531707*T**(-1);  2000.00 Y<NL> -14321.178+190.803192*T-37.6978*T*LN(T);  4000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_CE    298.15<NL>  -6860.519+84.23022*T-22.3664*T*LN(T)-6.7103E-3*T**2-0.320773E-6*T**3<NL> -18117*T**(-1);  1000.00 Y<NL>  -79378.506+659.4604*T-101.3224803*T*LN(T)+26.046487E-3*T**2-1.930297E-6*T**3<NL> +11531707*T**(-1);  2000.00 Y<NL> -13898.639+190.370192*T-37.6978*T*LN(T);  4000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_CO    298.15<NL>  310.241+133.36601*T-25.0861*T*LN(T)-2.654739E-3*T**2-0.17348E-6*T**3<NL> +72527*T**(-1);  1768.00 Y<NL> -17197.666+253.28374*T-40.5*T*LN(T)+934.88E28*T**(-9);  6000.00 N !
+PARAMETER  TC(HCP_A3,ELEM_CO;0)   298.15  1396.00;  6000.00 N !
+PARAMETER  BM(HCP_A3,ELEM_CO;0)   298.15     1.35;  6000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_CO    298.15<NL>  737.832+132.750762*T-25.0861*T*LN(T)-2.654739E-3*T**2-0.17348E-6*T**3<NL> +72527*T**(-1);  1768.00 Y<NL> -16770.075+252.668487*T-40.5*T*LN(T)+934.88E28*T**(-9);  6000.00 N !
+PARAMETER  TC(FCC_A1,ELEM_CO;0)   298.15  1396.00;  6000.00 N !
+PARAMETER  BM(FCC_A1,ELEM_CO;0)   298.15     1.35;  6000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_CO    298.15<NL>  15395.278+124.434078*T-25.0861*T*LN(T)-2.654739E-3*T**2-0.17348E-6*T**3<NL> +72527*T**(-1)-219.801E-23*T**7;  1768.00 Y<NL> -846.61+243.599944*T-40.5*T*LN(T);  6000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_CO    298.15<NL>  3248.241+132.65221*T-25.0861*T*LN(T)-2.654739E-3*T**2-0.17348E-6*T**3<NL> +72527*T**(-1);  1768.00 Y<NL> -14259.666+252.56994*T-40.5*T*LN(T)+934.88E28*T**(-9);  6000.00 N !
+PARAMETER  TC(BCC_A2,ELEM_CO;0)   298.15  1450.00;  6000.00 N !
+PARAMETER  BM(BCC_A2,ELEM_CO;0)   298.15     1.35;  6000.00 N !
+FUNCTION SGTE_CBCC_A12_ELEM_CO    298.15<NL>  4465.241+133.36601*T-25.0861*T*LN(T)-2.654739E-3*T**2-0.17348E-6*T**3<NL> +72527*T**(-1);  1768.00 Y<NL> -13042.666+253.28374*T-40.5*T*LN(T)+934.88E28*T**(-9);  6000.00 N !
+FUNCTION SGTE_CUB_A13_ELEM_CO    298.15<NL>  3465.241+133.36601*T-25.0861*T*LN(T)-2.654739E-3*T**2-0.17348E-6*T**3<NL> +72527*T**(-1);  1768.00 Y<NL> -14042.666+253.28374*T-40.5*T*LN(T)+934.88E28*T**(-9);  6000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_CR    298.15<NL> -8856.94+157.48*T-26.908*T*LN(T)+1.89435E-3*T**2-1.47721E-6*T**3+139250*T**(-1);<NL>  2180.00 Y<NL> -34869.344+344.18*T-50*T*LN(T)-2885.26E29*T**(-9);  6000.00 N !
+PARAMETER  TC(BCC_A2,ELEM_CR;0)   298.15  -311.50;  6000.00 N !
+PARAMETER  BM(BCC_A2,ELEM_CR;0)   298.15    -0.008;  6000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_CR    298.15<NL>  15483.015+146.059775*T-26.908*T*LN(T)+1.89435E-3*T**2-1.47721E-6*T**3<NL> +139250*T**(-1)+237.615E-23*T**7;  2180.00 Y<NL> -16459.984+335.616316*T-50*T*LN(T);  6000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_CR    298.15<NL>  -1572.94+157.643*T-26.908*T*LN(T)+1.89435E-3*T**2-1.47721E-6*T**3<NL> +139250*T**(-1);  2180.00 Y<NL> -27585.344+344.343*T-50*T*LN(T)-2885.26E29*T**(-9);  6000.00 N !
+PARAMETER  TC(FCC_A1,ELEM_CR;0)   298.15 -1109.00;  6000.00 N !
+PARAMETER  BM(FCC_A1,ELEM_CR;0)   298.15    -2.46;  6000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_CR    298.15<NL> -4418.94+157.48*T-26.908*T*LN(T)+1.89435E-3*T**2-1.47721E-6*T**3+139250*T**(-1);<NL>  2180.00 Y<NL> -30431.344+344.18*T-50*T*LN(T)-2885.26E29*T**(-9);  6000.00 N !
+PARAMETER  TC(HCP_A3,ELEM_CR;0)   298.15 -1109.00;  6000.00 N !
+PARAMETER  BM(HCP_A3,ELEM_CR;0)   298.15    -2.46;  6000.00 N !
+FUNCTION SGTE_HCP_ZN_ELEM_CR    298.15<NL> -4417.94+157.48*T-26.908*T*LN(T)+1.89435E-3*T**2-1.47721E-6*T**3+139250*T**(-1);<NL>  2180.00 Y<NL> -30430.344+344.18*T-50*T*LN(T)-2885.26E29*T**(-9);  6000.00 N !
+FUNCTION SGTE_CUB_A13_ELEM_CR    298.15<NL>  7042.06+158.1076*T-26.908*T*LN(T)+1.89435E-3*T**2-1.47721E-6*T**3<NL> +139250*T**(-1);  2180.00 Y<NL> -18970.344+344.8076*T-50*T*LN(T)-2885.26E29*T**(-9);  6000.00 N !
+FUNCTION SGTE_CBCC_A12_ELEM_CR    298.15<NL>  2230.06+160.1996*T-26.908*T*LN(T)+1.89435E-3*T**2-1.47721E-6*T**3<NL> +139250*T**(-1);  2180.00 Y<NL> -23782.344+346.8996*T-50*T*LN(T)-2885.26E29*T**(-9);  6000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_CS    200.00<NL>  -17373.82+436.899787*T-90.5212584*T*LN(T)+202.9422E-3*T**2-127.907669E-6*T**3<NL> +245245*T**(-1);   301.59 Y<NL>  -13553.817+218.689955*T-46.7273304*T*LN(T)+20.43269E-3*T**2-4.074846E-6*T**3<NL> +181528*T**(-1)+78.016E20*T**(-9);  2000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_CS    200.00<NL>  -15282.679+429.968752*T-90.5212584*T*LN(T)+202.9422E-3*T**2<NL> -127.907669E-6*T**3+245245*T**(-1)-356.867E-20*T**7;   301.59 Y<NL>  -11454.038+211.728844*T-46.7273304*T*LN(T)+20.43269E-3*T**2-4.074846E-6*T**3<NL> +181528*T**(-1);  2000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_CS    200.00<NL>  -16873.82+438.899787*T-90.5212584*T*LN(T)+202.9422E-3*T**2-127.907669E-6*T**3<NL> +245245*T**(-1);   301.59 Y<NL>  -13053.817+220.689955*T-46.7273304*T*LN(T)+20.43269E-3*T**2-4.074846E-6*T**3<NL> +181528*T**(-1)+78.016E20*T**(-9);  2000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_CS    200.00<NL>  -16873.82+438.199787*T-90.5212584*T*LN(T)+202.9422E-3*T**2-127.907669E-6*T**3<NL> +245245*T**(-1);   301.59 Y<NL>  -13053.817+219.989955*T-46.7273304*T*LN(T)+20.43269E-3*T**2-4.074846E-6*T**3<NL> +181528*T**(-1)+78.016E20*T**(-9);  2000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_CU    298.15<NL>  -7770.458+130.485235*T-24.112392*T*LN(T)-2.65684E-3*T**2+0.129223E-6*T**3<NL> +52478*T**(-1);  1357.77 Y<NL> -13542.026+183.803828*T-31.38*T*LN(T)+364.167E27*T**(-9);  3200.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_CU    298.15<NL>  -3753.458+129.230235*T-24.112392*T*LN(T)-2.65684E-3*T**2+0.129223E-6*T**3<NL> +52478*T**(-1);  1357.77 Y<NL> -9525.026+182.548828*T-31.38*T*LN(T)+364.167E27*T**(-9);  3200.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_CU    298.15<NL>  -7170.458+130.685235*T-24.112392*T*LN(T)-2.65684E-3*T**2+0.129223E-6*T**3<NL> +52478*T**(-1);  1357.77 Y<NL> -12942.026+184.003828*T-31.38*T*LN(T)+364.167E27*T**(-9);  3200.00 N !
+FUNCTION SGTE_HCP_ZN_ELEM_CU    298.15<NL>  -7170.458+130.685235*T-24.112392*T*LN(T)-2.65684E-3*T**2+0.129223E-6*T**3<NL> +52478*T**(-1);  1357.77 Y<NL> -12942.026+184.003828*T-31.38*T*LN(T)+364.167E27*T**(-9);  3200.00 N !
+FUNCTION SGTE_LIQUID_ELEM_CU    298.15<NL>  5194.277+120.973331*T-24.112392*T*LN(T)-2.65684E-3*T**2+0.129223E-6*T**3<NL> +52478*T**(-1)-584.89E-23*T**7;  1357.77 Y<NL> -46.545+173.881484*T-31.38*T*LN(T);  3200.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_DY  100<NL> -7937.16586+102.307412*T-26.3917167*T*LN(T)<NL>          -7.61683657E-4*T**2-5.86914125E-7*T**3+4010.90565*T**(-1); 1000 Y<NL>     -13733.3280+214.012934*T-43.8283359*T*LN(T)+1.66909801E-2*T**2<NL>          -3.49702836E-6*T**3+1.73619874E-2*T**(-1); 1654.15 Y<NL>     -404681.371+2032.14150*T-272.123952*T*LN(T)+5.78301681E-2*T**2<NL>          -2.76169148E-6*T**3+109616238*T**(-1); 3000 N !
+PARAMETER TC(HCP_A3,ELEM_DY;0) 100<NL> 179; 3000 N !
+PARAMETER BMAGN(HCP_A3,ELEM_DY;0) 100 3.0; 3000 N !
+FUNCTION SGTE_BCC_A2_ELEM_DY  100<NL> -6428.98566+101.740795819*T<NL>          -26.3917167*T*LN(T)-7.61683657E-4*T**2-5.86914125E-7*T**3<NL>          +4010.90565*T**(-1); 1000 Y<NL>      327500.062-2868.04585*T+391.515418*T*LN(T)-2.24042148E-1*T**2<NL>          +2.04076075E-5*T**3-48652656.5*T**(-1); 1654.15 Y<NL>      -33708.7949+291.409631*T-50.208*T*LN(T); 1685.15 Y<NL>      -40775.4966+330.318068*T-55.2811171*T*LN(T)+1.5254673E-3*T**2<NL>          -7.74371160E-8*T**3+1776589.32*T**(-1); 3000 N !
+FUNCTION SGTE_LIQUID_ELEM_DY  100<NL> 5259.45264+94.7630477*T-26.3917167*T*LN(T)<NL>          -7.61683657E-4*T**2-5.86914125E-7*T**3+4010.90565*T**(-1); 1000 Y<NL>      300126.971-2519.78614*T+341.302578*T*LN(T)-1.96153225E-1*T**2<NL>          +1.76197799E-5*T**3-43071677.5*T**(-1); 1685.15 Y<NL>      -21864.7344+282.205014*T-49.9151*T*LN(T); 3000 N !
+FUNCTION SGTE_HCP_A3_ELEM_ER    298.15<NL>  -8489.136+116.698964*T-28.3846744*T*LN(T)+0.995792E-3*T**2-0.952557E-6*T**3<NL> +9581*T**(-1);  1802.00 Y<NL>  -445688.206+2233.102116*T-298.1351305*T*LN(T)+65.950553E-3*T**2<NL> -3.041405E-6*T**3+123973199*T**(-1);  3200.00 N !
+FUNCTION SGTE_LIQUID_ELEM_ER    298.15<NL>  10892.966+106.457118*T-28.3846744*T*LN(T)+0.995792E-3*T**2-0.952557E-6*T**3<NL> +9581*T**(-1);   500.00 Y<NL>  17912.678+0.355564*T-12.0761776*T*LN(T)-14.414687E-3*T**2+1.316517E-6*T**3<NL> -528122*T**(-1);  1802.00 Y<NL> 747.131+187.623024*T-38.702*T*LN(T);  3200.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_ER    298.15<NL>  -3889.136+114.204611*T-28.3846744*T*LN(T)+0.995792E-3*T**2-0.952557E-6*T**3<NL> +9581*T**(-1);  1802.00 Y<NL>  -441088.206+2230.607763*T-298.1351305*T*LN(T)+65.950553E-3*T**2<NL> -3.041405E-6*T**3+123973199*T**(-1);  3200.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_EU    298.15<NL>  -9864.965+135.836737*T-32.8418896*T*LN(T)+9.31735E-3*T**2-4.006564E-6*T**3<NL> +102717*T**(-1);  1095.00 Y<NL>  -287423.476+2174.733036*T-309.3571009*T*LN(T)+114.530917E-3*T**2<NL> -8.809866E-6*T**3+48455305*T**(-1);  1900.00 N !
+FUNCTION SGTE_LIQUID_ELEM_EU    298.15<NL>  -1482.46+128.661522*T-32.8418896*T*LN(T)+9.31735E-3*T**2-4.006564E-6*T**3<NL> +102717*T**(-1);   400.00 Y<NL>  10972.726-103.688201*T+4.3501554*T*LN(T)-36.811218E-3*T**2+5.452934E-6*T**3<NL> -646908*T**(-1);  1095.00 Y<NL> -6890.641+175.517247*T-38.11624*T*LN(T);  1900.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_FE    298.15<NL> 1225.7+124.134*T-23.5143*T*LN(T)-4.39752E-3*T**2-0.058927E-6*T**3+77359*T**(-1);<NL>  1811.00 Y<NL> -25383.581+299.31255*T-46*T*LN(T)+2296.03E28*T**(-9);  6000.00 N !
+PARAMETER  TC(BCC_A2,ELEM_FE;0)   298.15  1043.00;  6000.00 N !
+PARAMETER  BM(BCC_A2,ELEM_FE;0)   298.15     2.22;  6000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_FE    298.15<NL> -236.7+132.416*T-24.6643*T*LN(T)-3.75752E-3*T**2-0.058927E-6*T**3+77359*T**(-1);<NL>  1811.00 Y<NL> -27097.3963+300.252559*T-46*T*LN(T)+2788.54E28*T**(-9);  6000.00 N !
+PARAMETER  TC(FCC_A1,ELEM_FE;0)   298.15  -201.00;  6000.00 N !
+PARAMETER  BM(FCC_A1,ELEM_FE;0)   298.15    -2.10;  6000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_FE    298.15<NL>  13265.87+117.57557*T-23.5143*T*LN(T)-4.39752E-3*T**2-0.058927E-6*T**3<NL> +77359*T**(-1)-367.516E-23*T**7;  1811.00 Y<NL> -10838.83+291.302*T-46*T*LN(T);  6000.00 N !
+FUNCTION SGTE_CBCC_A12_ELEM_FE    298.15<NL> 5970.7+124.134*T-23.5143*T*LN(T)-4.39752E-3*T**2-0.058927E-6*T**3+77359*T**(-1);<NL>  1811.00 Y<NL> -20638.581+299.31255*T-46*T*LN(T)+2296.03E28*T**(-9);  6000.00 N !
+FUNCTION SGTE_CUB_A13_ELEM_FE    298.15<NL> 4970.7+124.134*T-23.5143*T*LN(T)-4.39752E-3*T**2-0.058927E-6*T**3+77359*T**(-1);<NL>  1811.00 Y<NL> -21638.581+299.31255*T-46*T*LN(T)+2296.03E28*T**(-9);  6000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_FE    298.15<NL>  -2480.08+136.725*T-24.6643*T*LN(T)-3.75752E-3*T**2-0.058927E-6*T**3<NL> +77359*T**(-1);  1811.00 Y<NL> -29340.776+304.561559*T-46*T*LN(T)+2788.54E28*T**(-9);  6000.00 N !
+FUNCTION SGTE_ORTHORHOMBIC_A20_ELEM_FE    298.15<NL> 6225.7+124.134*T-23.5143*T*LN(T)-4.39752E-3*T**2-0.058927E-6*T**3+77359*T**(-1);<NL>  1811.00 Y<NL> -20383.581+299.31255*T-46*T*LN(T)+2296.03E28*T**(-9);  6000.00 N !
+FUNCTION SGTE_TETRAGONAL_U_ELEM_FE    298.15<NL> 6225.7+124.134*T-23.5143*T*LN(T)-4.39752E-3*T**2-0.058927E-6*T**3+77359*T**(-1);<NL>  1811.00 Y<NL> -20383.581+299.31255*T-46*T*LN(T)+2296.03E28*T**(-9);  6000.00 N !
+FUNCTION SGTE_ORTHORHOMBIC_GA_ELEM_GA    200.00<NL>  -21312.331+585.263691*T-108.2287832*T*LN(T)+227.155636E-3*T**2<NL> -118.575257E-6*T**3+439954*T**(-1);   302.91 Y<NL>  -7055.643+132.73019*T-26.0692906*T*LN(T)+0.1506E-3*T**2-0.040173E-6*T**3<NL> -118332*T**(-1)+164.547E21*T**(-9);  4000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_GA    200.00<NL>  -15821.033+567.189696*T-108.2287832*T*LN(T)+227.155636E-3*T**2<NL> -118.575257E-6*T**3+439954*T**(-1)-70.171E-18*T**7;   302.91 Y<NL>  -1389.188+114.049043*T-26.0692906*T*LN(T)+0.1506E-3*T**2-0.040173E-6*T**3<NL> -118332*T**(-1);  4000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_GA    200.00<NL>  -16812.331+575.763691*T-108.2287832*T*LN(T)+227.155636E-3*T**2<NL> -118.575257E-6*T**3+439954*T**(-1);   302.91 Y<NL>  -2555.643+123.23019*T-26.0692906*T*LN(T)+0.1506E-3*T**2-0.040173E-6*T**3<NL> -118332*T**(-1)+164.547E21*T**(-9);  4000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_GA    200.00<NL>  -17512.331+575.063691*T-108.2287832*T*LN(T)+227.155636E-3*T**2<NL> -118.575257E-6*T**3+439954*T**(-1);   302.91 Y<NL>  -3255.643+122.53019*T-26.0692906*T*LN(T)+0.1506E-3*T**2-0.040173E-6*T**3<NL> -118332*T**(-1)+164.547E21*T**(-9);  4000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_GA    200.00<NL>  -16812.331+573.563691*T-108.2287832*T*LN(T)+227.155636E-3*T**2<NL> -118.575257E-6*T**3+439954*T**(-1);   302.91 Y<NL>  -2555.643+121.03019*T-26.0692906*T*LN(T)+0.1506E-3*T**2-0.040173E-6*T**3<NL> -118332*T**(-1)+164.547E21*T**(-9);  4000.00 N !
+FUNCTION SGTE_TETRAGONAL_A6_ELEM_GA    200.00<NL>  -17812.331+575.263691*T-108.2287832*T*LN(T)+227.155636E-3*T**2<NL> -118.575257E-6*T**3+439954*T**(-1);   302.91 Y<NL>  -3555.643+122.73019*T-26.0692906*T*LN(T)+0.1506E-3*T**2-0.040173E-6*T**3<NL> -118332*T**(-1)+164.547E21*T**(-9);  4000.00 N !
+FUNCTION SGTE_BCT_A5_ELEM_GA    200.00<NL>  -17466.331+575.463691*T-108.2287832*T*LN(T)+227.155636E-3*T**2<NL> -118.575257E-6*T**3+439954*T**(-1);   302.91 Y<NL>  -3209.643+122.93019*T-26.0692906*T*LN(T)+0.1506E-3*T**2-0.040173E-6*T**3<NL> -118332*T**(-1)+164.547E21*T**(-9);  4000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_GD  200<NL> -6834.58550+97.131010*T-24.7214131*T*LN(T)<NL>          -2.85240521E-3*T**2-3.14674076E-7*T**3-8665.73348*T**(-1); 1000 Y<NL>     -6483.25362+95.6919924*T-24.6598297*T*LN(T)-1.85225011E-3*T**2<NL>          -6.61211607E-7*T**3; 1508.15 Y<NL>     -123124.992+699.125537*T-101.800197*T*LN(T)+1.50644246E-2*T**2<NL>          -6.39165948E-7*T**3+29356890.3*T**(-1); 3600 N !
+PARAMETER TC(HCP_A3,ELEM_GD;0) 200 293.4; 3600 N !
+PARAMETER BMAGN(HCP_A3,ELEM_GD;0) 200 3.0; 3600 N !
+FUNCTION SGTE_BCC_A2_ELEM_GD  100<NL> -3600.77684+95.01916415*T-24.7214131*T*LN(T)<NL>          -2.85240521E-3*T**2-3.14674076E-7*T**3-8665.73348*T**(-1); 1000 Y<NL>     152792.743-1349.58873*T+180.097094*T*LN(T)-0.119550229*T**2<NL>          +1.17915728E-5*T**3-22038836*T**(-1); 1508.15 Y<NL>     -15783.7618+202.222057*T-38.9604250*T*LN(T); 1586.15 Y<NL>     -19850.5562+224.817909*T-41.9043330*T*LN(T)+8.58222759E-4*T**2<NL>          -3.77570269E-8*T**3+995428.573*T**(-1); 3600 N !
+FUNCTION SGTE_LIQUID_ELEM_GD  100<NL> 6225.4407+88.80921026*T-24.7214131*T*LN(T)<NL>          -2.85240521E-3*T**2-3.14674076E-7*T**3-8665.73348*T**(-1); 1000 Y<NL>     146262.037-1208.70685*T+159.352082*T*LN(T)-0.108247135*T**2<NL>          +1.06945505E-5*T**3-19678357*T**(-1); 1508.15 Y<NL>     -5397.31400+192.336215*T-38.5075000*T*LN(T); 3600 N !
+FUNCTION SGTE_FCC_A1_ELEM_GD  200<NL> -6334.58550+97.131010*T-24.7214131*T*LN(T)<NL>          -2.85240521E-3*T**2-3.14674076E-7*T**3-8665.73348*T**(-1); 1000 Y<NL>     -5983.25362+95.6919924*T-24.6598297*T*LN(T)-1.85225011E-3*T**2<NL>          -6.61211607E-7*T**3; 1508.15 Y<NL>     -122624.992+699.125537*T-101.800197*T*LN(T)+1.50644246E-2*T**2<NL>          -6.39165948E-7*T**3+29356890.3*T**(-1); 3600 N !
+FUNCTION SGTE_DIAMOND_A4_ELEM_GE    298.15<NL>  -9486.153+165.635573*T-29.5337682*T*LN(T)+5.568297E-3*T**2-1.513694E-6*T**3<NL> +163298*T**(-1);   900.00 Y<NL> -5689.239+102.86087*T-19.8536239*T*LN(T)-3.672527E-3*T**2;  1211.40 Y<NL> -9548.204+156.708024*T-27.6144*T*LN(T)-859.809E26*T**(-9);  3200.00 N !
+FUNCTION SGTE_LIQUID_ELEM_GE    298.15<NL>  27655.337+134.94853*T-29.5337682*T*LN(T)+5.568297E-3*T**2-1.513694E-6*T**3<NL> +163298*T**(-1)+856.632E-23*T**7;   900.00 Y<NL> 31452.25+72.173826*T-19.8536239*T*LN(T)-3.672527E-3*T**2+856.632E-23*T**7;<NL>  1211.40 Y<NL> 27243.473+126.324186*T-27.6144*T*LN(T);  3200.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_GE    298.15<NL>  26513.847+143.335573*T-29.5337682*T*LN(T)+5.568297E-3*T**2-1.513694E-6*T**3<NL> +163298*T**(-1);   900.00 Y<NL> 30310.761+80.56087*T-19.8536239*T*LN(T)-3.672527E-3*T**2;  1211.40 Y<NL> 26451.796+134.408024*T-27.6144*T*LN(T)-859.809E26*T**(-9);  3200.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_GE    298.15<NL>  24613.847+142.135573*T-29.5337682*T*LN(T)+5.568297E-3*T**2-1.513694E-6*T**3<NL> +163298*T**(-1);   900.00 Y<NL> 28410.761+79.36087*T-19.8536239*T*LN(T)-3.672527E-3*T**2;  1211.40 Y<NL> 24551.796+133.208024*T-27.6144*T*LN(T)-859.809E26*T**(-9);  3200.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_GE    298.15<NL>  25513.847+144.135573*T-29.5337682*T*LN(T)+5.568297E-3*T**2-1.513694E-6*T**3<NL> +163298*T**(-1);   900.00 Y<NL> 29310.761+81.36087*T-19.8536239*T*LN(T)-3.672527E-3*T**2;  1211.40 Y<NL> 25451.796+135.208024*T-27.6144*T*LN(T)-859.809E26*T**(-9);  3200.00 N !
+PARAMETER  G(BCT_A5,ELEM_GE;0)   298.15<NL>   19313.847+149.135573*T-29.5337682*T*LN(T)+5.568297E-3*T**2-1.513694E-6*T**3<NL>  +163298*T**(-1);   900.00 Y<NL>  23110.761+86.36087*T-19.8536239*T*LN(T)-3.672527E-3*T**2;  1211.40 Y<NL>  19251.796+140.208024*T-27.6144*T*LN(T)-859.809E26*T**(-9);  3000.00 N !
+FUNCTION SGTE_RHOMBOHEDRAL_A7_ELEM_GE    298.15<NL>   20313.847+149.135573*T-29.5337682*T*LN(T)+5.568297E-3*T**2-1.513694E-6*T**3<NL>  +163298*T**(-1);   900.00 Y<NL>  24110.761+86.36087*T-19.8536239*T*LN(T)-3.672527E-3*T**2;  1211.40 Y<NL>  20251.796+140.208024*T-27.6144*T*LN(T)-859.809E26*T**(-9);  3000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_HF    298.15<NL>  -6987.297+110.744026*T-22.7075*T*LN(T)-4.146145E-3*T**2-0.000477E-6*T**3<NL> -22590*T**(-1);  2506.00 Y<NL>  -1446776.329+6193.609991*T-787.5363829*T*LN(T)+173.5215E-3*T**2<NL> -7.575759E-6*T**3+501742495*T**(-1);  3000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_HF    298.15<NL>  5370.703+103.836026*T-22.8995*T*LN(T)-4.206605E-3*T**2+0.871923E-6*T**3<NL> -22590*T**(-1)-0.1446E-9*T**4;  2506.00 Y<NL>  1912456.771-8624.20573*T+1087.6141247*T*LN(T)-286.857065E-3*T**2<NL> +13.427829E-6*T**3-610085091*T**(-1);  3000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_HF    298.15<NL>  20414.959+99.790933*T-22.7075*T*LN(T)-4.146145E-3*T**2-0.000477E-6*T**3<NL> -22590*T**(-1);  1000.00 Y<NL>  49731.499-149.91739*T+12.116812*T*LN(T)-21.262021E-3*T**2+1.376466E-6*T**3<NL> -4449699*T**(-1);  2506.00 Y<NL> -4247.217+265.470523*T-44*T*LN(T);  3000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_HF    298.15<NL>  3012.703+108.544026*T-22.7075*T*LN(T)-4.146145E-3*T**2-0.000477E-6*T**3<NL> -22590*T**(-1);  2506.00 Y<NL>  -1436776.329+6191.409991*T-787.5363829*T*LN(T)+173.5215E-3*T**2<NL> -7.575759E-6*T**3+501742495*T**(-1);  3000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_HG    200.00<NL>  82356.855-3348.194658*T+618.1933082*T*LN(T)-2028.2337E-3*T**2<NL> +1183.982129E-6*T**3-2366612*T**(-1);   234.32 Y<NL>  -8961.207+135.232291*T-32.257*T*LN(T)+9.7977E-3*T**2-3.20695E-6*T**3<NL> +6670*T**(-1);   400.00 Y<NL>  -7970.627+112.33345*T-28.414*T*LN(T)+3.18535E-3*T**2-1.077802E-6*T**3<NL> -41095*T**(-1);   700.00 Y<NL>  -7161.338+90.797305*T-24.87*T*LN(T)-1.66775E-3*T**2+0.008737E-6*T**3<NL> -27495*T**(-1);  2000.00 N !
+FUNCTION SGTE_RHOMBO_A10_ELEM_HG    200.00<NL>  -10668.401+123.274598*T-28.847*T*LN(T)+16.99705E-3*T**2-24.555667E-6*T**3<NL> +13330*T**(-1);   234.32 Y<NL>  -11425.394+135.928158*T-30.2091*T*LN(T)+1.07555E-3*T**2-0.228298E-6*T**3<NL> +35545*T**(-1);  2000.00 N !
+FUNCTION SGTE_TETRAGONAL_A6_ELEM_HG  200.00<NL> -10459.721+125.04019*T-28.847*T*LN(T)<NL>  +16.99705E-3*T**2-24.555667E-6*T**3+13330*T**(-1); 234.32 Y<NL>  -11216.714+137.69375*T-30.2091*T*LN(T)+1.07555E-3*T**2-0.228298E-6*T**3<NL>  +35545*T**(-1); 2000 N !
+FUNCTION SGTE_HCP_A3_ELEM_HG  200.00<NL> -10468.401+123.974598*T-28.847*T*LN(T)<NL>  +16.99705E-3*T**2-24.555667E-6*T**3+13330*T**(-1); 234.32 Y<NL>  -11225.394+136.628158*T-30.2091*T*LN(T)+1.07555E-3*T**2-0.228298E-6*T**3<NL>  +35545*T**(-1); 2000 N !
+FUNCTION SGTE_HCP_A3_ELEM_HO    298.15<NL> -7612.429+86.593171*T-23.4879*T*LN(T)-8.27315E-3*T**2+2.375467E-6*T**3;<NL>   600.00 Y<NL> -10917.688+182.475691*T-39.6932*T*LN(T)+18.20065E-3*T**2-4.829733E-6*T**3;<NL>   900.00 Y<NL>  46646.188-421.474473*T+48.0595*T*LN(T)-42.4634E-3*T**2+3.233133E-6*T**3<NL> -7185900*T**(-1);  1200.00 Y<NL>  27786.061-156.162846*T+8.28608*T*LN(T)-10.82725E-3*T**2-1.112352E-6*T**3<NL> -6183850*T**(-1);  1703.00 Y<NL>  -825364.662+4248.379056*T-558.9506818*T*LN(T)+139.111904E-3*T**2<NL> -6.824652E-6*T**3+219952973*T**(-1);  3000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_HO    298.15<NL> -3773.06+84.546902*T-23.4879*T*LN(T)-8.27315E-3*T**2+2.375467E-6*T**3; 600.00 Y<NL> -7078.318+180.429422*T-39.6932*T*LN(T)+18.20065E-3*T**2-4.829733E-6*T**3;<NL>   900.00 Y<NL>  50485.557-423.520743*T+48.0595*T*LN(T)-42.4634E-3*T**2+3.233133E-6*T**3<NL> -7185900*T**(-1);  1000.00 Y<NL>  185620.196-1635.726622*T+218.9372486*T*LN(T)-135.16576E-3*T**2<NL> +12.168911E-6*T**3-26729747*T**(-1);  1703.00 Y<NL> -28759.761+272.961035*T-48.116*T*LN(T);  1745.00 Y<NL>  -152646.008+939.778244*T-134.7930638*T*LN(T)+25.544089E-3*T**2<NL> -1.287517E-6*T**3+32050889*T**(-1);  3000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_HO    298.15<NL> 9770.9926+76.600977*T-23.4879*T*LN(T)-8.27315E-3*T**2+2.375467E-6*T**3;<NL>   600.00 Y<NL> 6465.7336+172.483497*T-39.6932*T*LN(T)+18.20065E-3*T**2-4.829733E-6*T**3;<NL>   900.00 Y<NL> 64029.2496-431.466667*T+48.0595*T*LN(T)-42.4634E-3*T**2+3.233133E-6*T**3<NL> -7185900*T**(-1);  1000.00 Y<NL> 124827.5326-994.683024*T+127.9577778*T*LN(T)-88.196514E-3*T**2+8.008222E-6*T**3<NL> -15727191*T**(-1);  1703.00 Y<NL> -9688.5314+230.793918*T-43.932*T*LN(T);  3000.00 N !
+FUNCTION SGTE_TETRAGONAL_A6_ELEM_IN    298.15<NL>  -6978.89+92.338115*T-21.8386*T*LN(T)-5.72566E-3*T**2-2.120321E-6*T**3<NL> -22906*T**(-1);   429.75 Y<NL>  -7033.516+124.476588*T-27.4562*T*LN(T)+0.54607E-3*T**2-0.08367E-6*T**3<NL> -211708*T**(-1)+353.116E20*T**(-9);  3800.00 N !
+FUNCTION SGTE_LIQUID_ELEM_IN    298.15<NL>  -3696.798+84.701255*T-21.8386*T*LN(T)-5.72566E-3*T**2-2.120321E-6*T**3<NL> -22906*T**(-1)-559.058E-22*T**7;   429.75 Y<NL>  -3749.81+116.835784*T-27.4562*T*LN(T)+0.54607E-3*T**2-0.08367E-6*T**3<NL> -211708*T**(-1);  3800.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_IN    298.15<NL>  -6445.89+91.651315*T-21.8386*T*LN(T)-5.72566E-3*T**2-2.120321E-6*T**3<NL> -22906*T**(-1);   429.75 Y<NL>  -6500.516+123.789788*T-27.4562*T*LN(T)+0.54607E-3*T**2-0.08367E-6*T**3<NL> -211708*T**(-1)+353.116E20*T**(-9);  3800.00 N !
+FUNCTION SGTE_HCP_ZN_ELEM_IN    298.15<NL>  -6445.89+91.651315*T-21.8386*T*LN(T)-5.72566E-3*T**2-2.120321E-6*T**3<NL> -22906*T**(-1);   429.75 Y<NL>  -6500.516+123.789788*T-27.4562*T*LN(T)+0.54607E-3*T**2-0.08367E-6*T**3<NL> -211708*T**(-1)+353.116E20*T**(-9);  3800.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_IN    298.15<NL>   -6816.829+92.338115*T-21.8386*T*LN(T)-5.72566E-3*T**2-2.120321E-6*T**3<NL>  -22906*T**(-1);   429.75 Y<NL>   -6871.455+124.476588*T-27.4562*T*LN(T)+0.54607E-3*T**2-0.08367E-6*T**3<NL>  -211708*T**(-1)+353.116E20*T**(-9);  3800.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_IN    298.15<NL>  -6178.89+91.538115*T-21.8386*T*LN(T)-5.72566E-3*T**2-2.120321E-6*T**3<NL> -22906*T**(-1);   429.75 Y<NL>  -6233.516+123.676588*T-27.4562*T*LN(T)+0.54607E-3*T**2-0.08367E-6*T**3<NL> -211708*T**(-1)+353.116E20*T**(-9);  3800.00 N !
+FUNCTION SGTE_TET_ALPHA1_ELEM_IN    298.15<NL>   -6978.89+92.648115*T-21.8386*T*LN(T)-5.72566E-3*T**2-2.120321E-6*T**3<NL>  -22906*T**(-1);   429.75 Y<NL>   -7033.516+124.786588*T-27.4562*T*LN(T)+0.54607E-3*T**2-0.08367E-6*T**3<NL>  -211708*T**(-1)+353.116E20*T**(-9);  3800.00 N !
+FUNCTION SGTE_BCT_A5_ELEM_IN    298.15<NL>   -1938.02+88.998425*T-21.8386*T*LN(T)-5.72566E-3*T**2-2.120321E-6*T**3<NL>  -22906*T**(-1);   429.75 Y<NL>   -1992.646+121.136898*T-27.4562*T*LN(T)+0.54607E-3*T**2-0.08367E-6*T**3<NL>  -211708*T**(-1)+353.116E20*T**(-9);  3000.00 N !
+FUNCTION SGTE_RHOMBOHEDRAL_A7_ELEM_IN    298.15<NL>   -2794.89+92.338115*T-21.8386*T*LN(T)-5.72566E-3*T**2-2.120321E-6*T**3<NL>  -22906*T**(-1);   429.75 Y<NL>   -2849.516+124.476588*T-27.4562*T*LN(T)+0.54607E-3*T**2-0.08367E-6*T**3<NL>  -211708*T**(-1)+353.116E20*T**(-9);  3000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_IR    298.15<NL> -6936.288+118.780119*T-22.7944*T*LN(T)-3.091976E-3*T**2-20083*T**(-1);<NL>  1215.00 Y<NL> -8123.73+140.066697*T-26.085*T*LN(T)-0.47969E-6*T**3;  2719.00 Y<NL>  290529.037-1258.352965*T+152.4988737*T*LN(T)-47.176402E-3*T**2<NL> +1.844977E-6*T**3-92987250*T**(-1);  4000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_IR    298.15<NL> 16518.956+112.46806*T-22.7944*T*LN(T)-3.091976E-3*T**2-20083*T**(-1);  1000.00 Y<NL>  102217.789-587.632815*T+73.9517579*T*LN(T)-46.38802E-3*T**2+2.761831E-6*T**3<NL> -13382612*T**(-1);  2719.00 Y<NL> -38347.217+411.234043*T-59.418*T*LN(T);  4000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_IR    298.15<NL> 25063.712+111.880119*T-22.7944*T*LN(T)-3.091976E-3*T**2-20083*T**(-1);<NL>  1215.00 Y<NL> 23876.27+133.166697*T-26.085*T*LN(T)-0.47969E-6*T**3;  2719.00 Y<NL>  322529.037-1265.252965*T+152.4988737*T*LN(T)-47.176402E-3*T**2<NL> +1.844977E-6*T**3-92987250*T**(-1);  4000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_IR    298.15<NL> -2936.288+118.180119*T-22.7944*T*LN(T)-3.091976E-3*T**2-20083*T**(-1);<NL>  1215.00 Y<NL> -4123.73+139.466697*T-26.085*T*LN(T)-0.47969E-6*T**3;  2719.00 Y<NL>  294529.037-1258.952965*T+152.4988737*T*LN(T)-47.176402E-3*T**2<NL> +1.844977E-6*T**3-92987250*T**(-1);  4000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_K    200.00<NL>  -16112.929+389.624197*T-77.0571464*T*LN(T)+146.211135E-3*T**2<NL> -84.949147E-6*T**3+243385*T**(-1);   336.53 Y<NL>  -11122.441+192.586544*T-39.2885968*T*LN(T)+12.167386E-3*T**2-2.64387E-6*T**3<NL> +43251*T**(-1)+119.223E20*T**(-9);  2200.00 N !
+FUNCTION SGTE_LIQUID_ELEM_K    200.00<NL>  -13794.833+382.737338*T-77.0571464*T*LN(T)+146.211135E-3*T**2<NL> -84.949147E-6*T**3+243385*T**(-1)-94.4E-20*T**7;   336.53 Y<NL>  -8799.422+185.684327*T-39.2885968*T*LN(T)+12.167386E-3*T**2-2.64387E-6*T**3<NL> +43251*T**(-1);  2200.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_K    200.00<NL>  -16062.929+391.624197*T-77.0571464*T*LN(T)+146.211135E-3*T**2<NL> -84.949147E-6*T**3+243385*T**(-1);   336.53 Y<NL>  -11072.441+194.586544*T-39.2885968*T*LN(T)+12.167386E-3*T**2-2.64387E-6*T**3<NL> +43251*T**(-1)+119.223E20*T**(-9);  2200.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_K    200.00<NL>  -16062.929+390.924197*T-77.0571464*T*LN(T)+146.211135E-3*T**2<NL> -84.949147E-6*T**3+243385*T**(-1);   336.53 Y<NL>  -11072.441+193.886544*T-39.2885968*T*LN(T)+12.167386E-3*T**2-2.64387E-6*T**3<NL> +43251*T**(-1)+119.223E20*T**(-9);  2200.00 N !
+FUNCTION SGTE_DHCP_ELEM_LA    298.15<NL> -7968.403+120.284604*T-26.34*T*LN(T)-1.295165E-3*T**2;   550.00 Y<NL>  -3381.413+59.06113*T-17.1659411*T*LN(T)-8.371705E-3*T**2+0.68932E-6*T**3<NL> -399448*T**(-1);  2000.00 Y<NL> -15608.882+181.390071*T-34.3088*T*LN(T);  4000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_LA    298.15<NL> -6109.797+89.878761*T-21.7919*T*LN(T)-4.045175E-3*T**2-0.525865E-6*T**3;<NL>  1134.00 Y<NL>  -124598.976+955.878375*T-139.3467411*T*LN(T)+42.032405E-3*T**2<NL> -3.066199E-6*T**3+20994153*T**(-1);  2000.00 Y<NL> -12599.386+178.54399*T-34.3088*T*LN(T);  4000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_LA    298.15<NL> -3952.161+88.072353*T-21.7919*T*LN(T)-4.045175E-3*T**2-0.525865E-6*T**3;<NL>   800.00 Y<NL>  321682.673-3565.082518*T+513.4407077*T*LN(T)-387.295093E-3*T**2<NL> +49.547989E-6*T**3-36581228*T**(-1);  1134.00 Y<NL> -16377.894+218.492988*T-39.5388*T*LN(T);  1193.00 Y<NL>  -136609.91+1123.343974*T-163.4130738*T*LN(T)+53.968535E-3*T**2<NL> -4.056395E-6*T**3+21167204*T**(-1);  2000.00 Y<NL> -8205.988+174.836315*T-34.3088*T*LN(T);  4000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_LA    298.15<NL>  5332.653+18.23012*T-11.0188191*T*LN(T)-20.171603E-3*T**2+2.93775E-6*T**3<NL> -133541*T**(-1);  1134.00 Y<NL> -3942.004+171.018431*T-34.3088*T*LN(T);  4000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_LI    200.00<NL>  -10583.817+217.637482*T-38.940488*T*LN(T)+35.466931E-3*T**2-19.869816E-6*T**3<NL> +159994*T**(-1);   453.60 Y<NL>  -559579.123+10547.879893*T-1702.8886493*T*LN(T)+2258.329444E-3*T**2<NL> -571.066077E-6*T**3+33885874*T**(-1);   500.00 Y<NL>  -9062.994+179.278285*T-31.2283718*T*LN(T)+2.633221E-3*T**2-0.438058E-6*T**3<NL> -102387*T**(-1);  3000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_LI    200.00<NL>  -7883.612+211.841861*T-38.940488*T*LN(T)+35.466931E-3*T**2-19.869816E-6*T**3<NL> +159994*T**(-1);   250.00 Y<NL>  12015.027-362.187078*T+61.6104424*T*LN(T)-182.426463E-3*T**2+63.955671E-6*T**3<NL> -559968*T**(-1);   453.60 Y<NL>  -6057.31+172.652183*T-31.2283718*T*LN(T)+2.633221E-3*T**2-0.438058E-6*T**3<NL> -102387*T**(-1);  3000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_LI    200.00<NL>  -10691.817+218.937482*T-38.940488*T*LN(T)+35.466931E-3*T**2-19.869816E-6*T**3<NL> +159994*T**(-1);   453.60 Y<NL>  -559687.123+10549.179893*T-1702.8886493*T*LN(T)+2258.329444E-3*T**2<NL> -571.066077E-6*T**3+33885874*T**(-1);   500.00 Y<NL>  -9170.994+180.578285*T-31.2283718*T*LN(T)+2.633221E-3*T**2-0.438058E-6*T**3<NL> -102387*T**(-1);  3000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_LI    200.00<NL>  -10737.817+219.637482*T-38.940488*T*LN(T)+35.466931E-3*T**2-19.869816E-6*T**3<NL> +159994*T**(-1);   453.60 Y<NL>  -559733.123+10549.879893*T-1702.8886493*T*LN(T)+2258.329444E-3*T**2<NL> -571.066077E-6*T**3+33885874*T**(-1);   500.00 Y<NL>  -9216.994+181.278285*T-31.2283718*T*LN(T)+2.633221E-3*T**2-0.438058E-6*T**3<NL> -102387*T**(-1);  3000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_LU    298.15<NL>  -8788.329+146.536283*T-29.812*T*LN(T)+5.19165E-3*T**2-1.790717E-6*T**3<NL> +39723*T**(-1);   700.00 Y<NL>  -9043.057+142.327643*T-29.0095*T*LN(T)+3.71416E-3*T**2-1.50147E-6*T**3<NL> +141549*T**(-1);  1700.00 Y<NL> 6940.092-46.91844*T-1.83986*T*LN(T)-11.9001E-3*T**2;  1936.00 Y<NL>  -404023.691+1829.379425*T-239.019502*T*LN(T)+41.800748E-3*T**2<NL> -1.661174E-6*T**3+124825465*T**(-1);  3700.00 N !
+FUNCTION SGTE_LIQUID_ELEM_LU    298.15<NL>  3983.791+141.5374*T-29.812*T*LN(T)+5.19165E-3*T**2-1.790717E-6*T**3<NL> +39723*T**(-1);   600.00 Y<NL>  30389.863-198.378793*T+20.9392663*T*LN(T)-34.238743E-3*T**2+2.890636E-6*T**3<NL> -2398650*T**(-1);  1936.00 Y<NL> -18994.687+292.091104*T-47.9068*T*LN(T);  3700.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_MG    298.15<NL>  -8367.34+143.675547*T-26.1849782*T*LN(T)+0.4858E-3*T**2-1.393669E-6*T**3<NL> +78950*T**(-1);   923.00 Y<NL> -14130.185+204.716215*T-34.3088*T*LN(T)+1038.192E25*T**(-9);  3000.00 N !
+FUNCTION SGTE_HCP_ZN_ELEM_MG    298.15<NL>  -8267.34+143.675547*T-26.1849782*T*LN(T)+0.4858E-3*T**2-1.393669E-6*T**3<NL> +78950*T**(-1);   923.00 Y<NL> -14030.185+204.716215*T-34.3088*T*LN(T)+1038.192E25*T**(-9);  3000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_MG    298.15<NL>  -165.097+134.838617*T-26.1849782*T*LN(T)+0.4858E-3*T**2-1.393669E-6*T**3<NL> +78950*T**(-1)-80.176E-21*T**7;   923.00 Y<NL> -5439.869+195.324057*T-34.3088*T*LN(T);  3000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_MG    298.15<NL>  -5767.34+142.775547*T-26.1849782*T*LN(T)+0.4858E-3*T**2-1.393669E-6*T**3<NL> +78950*T**(-1);   923.00 Y<NL> -11530.185+203.816215*T-34.3088*T*LN(T)+1038.192E25*T**(-9);  3000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_MG    298.15<NL>  -5267.34+141.575547*T-26.1849782*T*LN(T)+0.4858E-3*T**2-1.393669E-6*T**3<NL> +78950*T**(-1);   923.00 Y<NL> -11030.185+202.616215*T-34.3088*T*LN(T)+1038.192E25*T**(-9);  3000.00 N !
+FUNCTION SGTE_CBCC_A12_ELEM_MG    298.15<NL>  -3764.94+140.664547*T-26.1849782*T*LN(T)+0.4858E-3*T**2-1.393669E-6*T**3<NL> +78950*T**(-1);   923.00 Y<NL> -9527.785+201.705215*T-34.3088*T*LN(T)+1038.192E25*T**(-9);  3000.00 N !
+FUNCTION SGTE_CUB_A13_ELEM_MG    298.15<NL>  -3367.34+140.675547*T-26.1849782*T*LN(T)+0.4858E-3*T**2-1.393669E-6*T**3<NL> +78950*T**(-1);   923.00 Y<NL> -9130.185+201.716215*T-34.3088*T*LN(T)+1038.192E25*T**(-9);  3000.00 N !
+FUNCTION SGTE_CBCC_A12_ELEM_MN    298.15<NL> -8115.28+130.059*T-23.4582*T*LN(T)-7.34768E-3*T**2+69827*T**(-1);  1519.00 Y<NL> -28733.41+312.2648*T-48*T*LN(T)+1656.847E27*T**(-9);  2000.00 N !
+PARAMETER  TC(CBCC_A12,ELEM_MN;0)   298.15  -285.00;  2000.00 N !
+PARAMETER  BM(CBCC_A12,ELEM_MN;0)   298.15    -0.66;  2000.00 N !
+FUNCTION SGTE_CUB_A13_ELEM_MN    298.15<NL> -5800.4+135.995*T-24.8785*T*LN(T)-5.83359E-3*T**2+70269*T**(-1);  1519.00 Y<NL> -28290.76+311.2933*T-48*T*LN(T)+396.757E28*T**(-9);  2000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_MN    298.15<NL> -3439.3+131.884*T-24.5177*T*LN(T)-6E-3*T**2+69600*T**(-1);  1519.00 Y<NL> -26070.1+309.6664*T-48*T*LN(T)+386.196E28*T**(-9);  2000.00 N !
+PARAMETER  TC(FCC_A1,ELEM_MN;0)   298.15 -1620.00;  2000.00 N !
+PARAMETER  BM(FCC_A1,ELEM_MN;0)   298.15    -1.86;  2000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_MN    298.15<NL> -3235.3+127.85*T-23.7*T*LN(T)-7.44271E-3*T**2+60000*T**(-1);  1519.00 Y<NL> -23188.83+307.7043*T-48*T*LN(T)+1265.152E27*T**(-9);  2000.00 N !
+PARAMETER  TC(BCC_A2,ELEM_MN;0)   298.15  -580.00;  2000.00 N !
+PARAMETER  BM(BCC_A2,ELEM_MN;0)   298.15    -0.27;  2000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_MN    298.15<NL>  9744.63+117.4382*T-23.4582*T*LN(T)-7.34768E-3*T**2+69827*T**(-1)<NL> -441.929E-23*T**7;  1519.00 Y<NL> -9993.9+299.036*T-48*T*LN(T);  2000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_MN    298.15<NL> -4439.3+133.007*T-24.5177*T*LN(T)-6E-3*T**2+69600*T**(-1);  1519.00 Y<NL> -27070.1+310.7894*T-48*T*LN(T)+386.196E28*T**(-9);  2000.00 N !
+PARAMETER  TC(HCP_A3,ELEM_MN;0)   298.15 -1620.00;  2000.00 N !
+PARAMETER  BM(HCP_A3,ELEM_MN;0)   298.15    -1.86;  2000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_MO    298.15<NL>  -7746.302+131.9197*T-23.56414*T*LN(T)-3.443396E-3*T**2+0.566283E-6*T**3<NL> +65812*T**(-1)-0.130927E-9*T**4;  2896.00 Y<NL> -30556.41+283.559746*T-42.63829*T*LN(T)-4849.315E30*T**(-9);  5000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_MO    298.15<NL>  34085.045+117.224788*T-23.56414*T*LN(T)-3.443396E-3*T**2+0.566283E-6*T**3<NL> +65812*T**(-1)-0.130927E-9*T**4+424.519E-24*T**7;  2896.00 Y<NL> 3538.963+271.6697*T-42.63829*T*LN(T);  5000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_MO    298.15<NL>  7453.698+132.5497*T-23.56414*T*LN(T)-3.443396E-3*T**2+0.566283E-6*T**3<NL> +65812*T**(-1)-0.130927E-9*T**4;  2896.00 Y<NL> -15356.41+284.189746*T-42.63829*T*LN(T)-4849.315E30*T**(-9);  5000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_MO    298.15<NL>  3803.698+131.9197*T-23.56414*T*LN(T)-3.443396E-3*T**2+0.566283E-6*T**3<NL> +65812*T**(-1)-0.130927E-9*T**4;  2896.00 Y<NL> -19006.41+283.559746*T-42.63829*T*LN(T)-4849.315E30*T**(-9);  5000.00 N !<NL> FUNCTION GHSERNN   298.15<NL>  -3750.675-9.45425*T-12.7819*T*LN(T)-1.76686E-3*T**2+0.002681E-6*T**3<NL> -32374*T**(-1);   950.00 Y<NL>  -7358.85+17.2003*T-16.3699*T*LN(T)-0.65107E-3*T**2+0.030097E-6*T**3<NL> +563070*T**(-1);  3350.00 Y<NL>  -16392.8+50.26*T-20.4695*T*LN(T)+0.239754E-3*T**2-0.008333E-6*T**3<NL> +4596375*T**(-1);  6000.00 N !
+PARAMETER G(GAS,N2;0) 298.15 2*GHSERNN; 6000 N !
+FUNCTION SGTE_LIQUID_ELEM_N    298.15<NL>  26199.325+49.56575*T-12.7819*T*LN(T)-1.76686E-3*T**2+0.002681E-6*T**3<NL> -32374*T**(-1);   950.00 Y<NL>  22591.15+76.2203*T-16.3699*T*LN(T)-0.65107E-3*T**2+0.030097E-6*T**3<NL> +563070*T**(-1);  3350.00 Y<NL>  13557.2+109.28*T-20.4695*T*LN(T)+0.239754E-3*T**2-0.008333E-6*T**3<NL> +4596375*T**(-1);  6000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_NA    200.00<NL>  -11989.434+260.548732*T-51.0393608*T*LN(T)+72.306633E-3*T**2<NL> -43.638283E-6*T**3+132154*T**(-1);   370.87 Y<NL>  -11009.884+199.619999*T-38.1198801*T*LN(T)+9.745854E-3*T**2-1.70664E-6*T**3<NL> +34342*T**(-1)+165.071E21*T**(-9);  2300.00 N !
+FUNCTION SGTE_LIQUID_ELEM_NA    200.00<NL>  -9408.414+253.596552*T-51.0393608*T*LN(T)+72.306633E-3*T**2-43.638283E-6*T**3<NL> +132154*T**(-1)-276.132E-20*T**7;   370.87 Y<NL>  -8400.44+192.587343*T-38.1198801*T*LN(T)+9.745854E-3*T**2-1.70664E-6*T**3<NL> +34342*T**(-1);  2300.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_NA    200.00<NL>  -12093.434+262.548732*T-51.0393608*T*LN(T)+72.306633E-3*T**2<NL> -43.638283E-6*T**3+132154*T**(-1);   370.87 Y<NL>  -11113.884+201.619999*T-38.1198801*T*LN(T)+9.745854E-3*T**2-1.70664E-6*T**3<NL> +34342*T**(-1)+165.071E21*T**(-9);  2300.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_NA    200.00<NL>  -12039.434+261.848732*T-51.0393608*T*LN(T)+72.306633E-3*T**2<NL> -43.638283E-6*T**3+132154*T**(-1);   370.87 Y<NL>  -11059.884+200.919999*T-38.1198801*T*LN(T)+9.745854E-3*T**2-1.70664E-6*T**3<NL> +34342*T**(-1)+165.071E21*T**(-9);  2300.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_NB    298.15<NL>  -8519.353+142.045475*T-26.4711*T*LN(T)+0.203475E-3*T**2-0.35012E-6*T**3<NL> +93399*T**(-1);  2750.00 Y<NL> -37669.3+271.720843*T-41.77*T*LN(T)+1528.238E29*T**(-9);  6000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_NB    298.15<NL>  21262.202+131.229057*T-26.4711*T*LN(T)+0.203475E-3*T**2-0.35012E-6*T**3<NL> +93399*T**(-1)-306.098E-25*T**7;  2750.00 Y<NL> -7499.398+260.756148*T-41.77*T*LN(T);  6000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_NB    298.15<NL>  4980.647+143.745475*T-26.4711*T*LN(T)+0.203475E-3*T**2-0.35012E-6*T**3<NL> +93399*T**(-1);  2750.00 Y<NL> -24169.3+273.420843*T-41.77*T*LN(T)+1528.238E29*T**(-9);  6000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_NB    298.15<NL>  1480.647+144.445475*T-26.4711*T*LN(T)+0.203475E-3*T**2-0.35012E-6*T**3<NL> +93399*T**(-1);  2750.00 Y<NL> -27669.3+274.120843*T-41.77*T*LN(T)+1528.238E29*T**(-9);  6000.00 N !
+FUNCTION SGTE_DHCP_ELEM_ND    298.15<NL>  -8402.93+111.10239*T-27.0858*T*LN(T)+0.556125E-3*T**2-2.6923E-6*T**3<NL> +34887*T**(-1);   900.00 Y<NL> -6984.083+83.662617*T-22.7536*T*LN(T)-4.20402E-3*T**2-1.802E-6*T**3;  1128.00 Y<NL>  -225610.846+1673.040749*T-238.1828733*T*LN(T)+78.615997E-3*T**2<NL> -6.048207E-6*T**3+38810350*T**(-1);  1799.00 Y<NL> -25742.331+276.257088*T-48.7854*T*LN(T);  1800.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_ND    298.15<NL>  -6965.635+110.556109*T-27.0858*T*LN(T)+0.556125E-3*T**2-2.6923E-6*T**3<NL> +34887*T**(-1);   400.00 Y<NL>  7312.2-153.033976*T+14.9956777*T*LN(T)-50.479E-3*T**2+7.287217E-6*T**3<NL> -831810*T**(-1);  1128.00 Y<NL> -18030.266+239.677322*T-44.5596*T*LN(T);  1289.00 Y<NL>  334513.017-2363.919899*T+311.409193*T*LN(T)-156.030778E-3*T**2<NL> +12.408421E-6*T**3-64319604*T**(-1);  1800.00 N !
+FUNCTION SGTE_LIQUID_ELEM_ND    298.15<NL>  -3351.187+109.517314*T-27.0858*T*LN(T)+0.556125E-3*T**2-2.6923E-6*T**3<NL> +34887*T**(-1);   300.00 Y<NL>  5350.01-86.593963*T+5.357301*T*LN(T)-46.955463E-3*T**2+6.860782E-6*T**3<NL> -374380*T**(-1);  1128.00 Y<NL> -16335.232+268.625903*T-48.7854*T*LN(T);  1800.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_ND    298.15<NL>  -7902.93+111.10239*T-27.0858*T*LN(T)+0.556125E-3*T**2-2.6923E-6*T**3<NL> +34887*T**(-1);   900.00 Y<NL> -6484.083+83.662617*T-22.7536*T*LN(T)-4.20402E-3*T**2-1.802E-6*T**3;  1128.00 Y<NL>  -225110.846+1673.04075*T-238.182873*T*LN(T)+78.615997E-3*T**2-6.048207E-6*T**3<NL> +38810350*T**(-1);  1799.00 Y<NL> -25242.331+276.257088*T-48.7854*T*LN(T);  1800.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_ND    298.15<NL>  -6902.93+110.6866645*T-27.0858*T*LN(T)+0.556125E-3*T**2-2.6923E-6*T**3<NL> +34887*T**(-1);   900.00 Y<NL> -5484.083+83.2468915*T-22.7536*T*LN(T)-4.20402E-3*T**2-1.802E-6*T**3;  1128.00 Y<NL> -224110.846+1672.625024*T-238.1828733*T*LN(T)+78.615997E-3*T**2<NL> -6.048207E-6*T**3+38810350*T**(-1);  1799.00 Y<NL> -24242.331+275.8413625*T-48.7854*T*LN(T);  1800.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_NI    298.15<NL> -5179.159+117.854*T-22.096*T*LN(T)-4.8407E-3*T**2;  1728.00 Y<NL> -27840.655+279.135*T-43.1*T*LN(T)+1127.54E28*T**(-9);  3000.00 N !
+PARAMETER  TC(FCC_A1,ELEM_NI;0)   298.15   633.00;  3000.00 N !
+PARAMETER  BM(FCC_A1,ELEM_NI;0)   298.15     0.52;  3000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_NI    298.15<NL> 11235.527+108.457*T-22.096*T*LN(T)-4.8407E-3*T**2-382.318E-23*T**7;  1728.00 Y<NL> -9549.775+268.598*T-43.1*T*LN(T);  3000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_NI    298.15<NL> 3535.925+114.298*T-22.096*T*LN(T)-4.8407E-3*T**2;  1728.00 Y<NL> -19125.571+275.579*T-43.1*T*LN(T)+1127.54E28*T**(-9);  3000.00 N !
+PARAMETER  TC(BCC_A2,ELEM_NI;0)   298.15   575.00;  3000.00 N !
+PARAMETER  BM(BCC_A2,ELEM_NI;0)   298.15     0.85;  3000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_NI    298.15<NL> -4133.159+119.109*T-22.096*T*LN(T)-4.8407E-3*T**2;  1728.00 Y<NL> -26794.655+280.39*T-43.1*T*LN(T)+1127.54E28*T**(-9);  3000.00 N !
+FUNCTION SGTE_CUB_A13_ELEM_NI    298.15<NL> -3087.159+117.854*T-22.096*T*LN(T)-4.8407E-3*T**2;  1728.00 Y<NL> -25748.655+279.135*T-43.1*T*LN(T)+1127.54E28*T**(-9);  3000.00 N !
+FUNCTION SGTE_CBCC_A12_ELEM_NI    298.15<NL> -1623.159+117.854*T-22.096*T*LN(T)-4.8407E-3*T**2;  1728.00 Y<NL> -24284.655+279.135*T-43.1*T*LN(T)+1127.54E28*T**(-9);  3000.00 N !
+FUNCTION SGTE_ORTHO_AC_ELEM_NP    298.15<NL> 241.888-57.531347*T+4.0543*T*LN(T)-41.27725E-3*T**2-402857*T**(-1);   553.00 Y<NL>  -57015.112+664.27337*T-102.523*T*LN(T)+28.4592E-3*T**2-2.483917E-6*T**3<NL> +4796910*T**(-1);  1799.00 Y<NL> -12092.736+255.780866*T-45.3964*T*LN(T);  4000.00 N !
+FUNCTION SGTE_TETRAG_AD_ELEM_NP    298.15<NL>  -10157.32+183.829213*T-34.11*T*LN(T)-16.1186E-3*T**2+4.98465E-6*T**3<NL> +532825*T**(-1);   555.00 Y<NL> -7873.688+207.01896*T-39.33*T*LN(T);   856.00 Y<NL>  19027.98-46.64846*T-3.4265*T*LN(T)-19.21045E-3*T**2+1.52726E-6*T**3<NL> -3564640*T**(-1);  1999.00 Y<NL> -16070.82+256.707037*T-45.3964*T*LN(T);  4000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_NP    298.15<NL>  -3224.664+174.911817*T-35.177*T*LN(T)-2.51865E-3*T**2+0.514743E-6*T**3<NL> +302225*T**(-1);   856.00 Y<NL> -2366.486+180.807719*T-36.401*T*LN(T);   917.00 Y<NL>  50882.281-297.324358*T+30.7734*T*LN(T)-34.3483E-3*T**2+2.707217E-6*T**3<NL> -7500100*T**(-1);  1999.00 Y<NL> -14879.686+254.773087*T-45.3964*T*LN(T);  4000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_NP    298.15<NL>  -4627.18+160.024959*T-31.229*T*LN(T)-16.3885E-3*T**2+2.941883E-6*T**3<NL> +439915*T**(-1);   917.00 Y<NL> -7415.255+247.671446*T-45.3964*T*LN(T);  4000.00 N !<NL> FUNCTION GHSEROO   298.15<NL>  -3480.87-25.503038*T-11.1355*T*LN(T)-5.098875E-3*T**2+0.661845833E-6*T**3<NL> -38365*T**(-1);  1000.00 Y<NL>  -6568.763+12.659879*T-16.8138*T*LN(T)-0.5957975E-3*T**2+0.006781E-6*T**3<NL> +262905*T**(-1);  3300.00 Y<NL>  -13986.728+31.259624*T-18.9536*T*LN(T)-0.425243E-3*T**2+0.010721E-6*T**3<NL> +4383200*T**(-1);  6000.00 N !
+PARAMETER G(GAS,O2;0) 298.15 2*GHSEROO; 6000 N !
+FUNCTION SGTE_LIQUID_ELEM_O    298.15<NL>  -6129.77+5.936962*T-11.1355*T*LN(T)-5.098875E-3*T**2+0.661845833E-6*T**3<NL> -38365*T**(-1);  1000.00 Y<NL>  -9217.663+44.099879*T-16.8138*T*LN(T)-0.5957975E-3*T**2+0.006781E-6*T**3<NL> +262905*T**(-1);  3300.00 Y<NL>  -16635.628+62.699624*T-18.9536*T*LN(T)-0.425243E-3*T**2+0.010721E-6*T**3<NL> +4383200*T**(-1);  6000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_O    298.15<NL>  26519.13-25.503038*T-11.1355*T*LN(T)-5.098875E-3*T**2+0.661845833E-6*T**3<NL> -38365*T**(-1);  1000.00 Y<NL>  23431.237+12.659879*T-16.8138*T*LN(T)-0.5957975E-3*T**2+0.006781E-6*T**3<NL> +262905*T**(-1);  3300.00 Y<NL>  16013.272+31.259624*T-18.9536*T*LN(T)-0.425243E-3*T**2+0.010721E-6*T**3<NL> +4383200*T**(-1);  6000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_O    298.15<NL>  26519.13-25.503038*T-11.1355*T*LN(T)-5.098875E-3*T**2+0.661845833E-6*T**3<NL> -38365*T**(-1);  1000.00 Y<NL>  23431.237+12.659879*T-16.8138*T*LN(T)-0.5957975E-3*T**2+0.006781E-6*T**3<NL> +262905*T**(-1);  3300.00 Y<NL>  16013.272+31.259624*T-18.9536*T*LN(T)-0.425243E-3*T**2+0.010721E-6*T**3<NL> +4383200*T**(-1);  6000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_OS    298.15<NL> -7196.978+126.369531*T-23.5710242*T*LN(T)-1.90427E-3*T**2;  3306.00 Y<NL>  644910.07-1935.213696*T+224.9980343*T*LN(T)-42.489827E-3*T**2+1.173861E-6*T**3<NL> -312569031*T**(-1);  5500.00 N !
+FUNCTION SGTE_LIQUID_ELEM_OS    298.15<NL> 29263.192+117.895788*T-23.5710242*T*LN(T)-1.90427E-3*T**2;  1000.00 Y<NL>  68715.318-198.324341*T+19.9382156*T*LN(T)-20.464464E-3*T**2+1.014279E-6*T**3<NL> -6237261*T**(-1);  3306.00 Y<NL> -15903.192+336.874526*T-50*T*LN(T);  5500.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_OS    298.15<NL> 5803.022+123.869531*T-23.5710242*T*LN(T)-1.90427E-3*T**2;  3306.00 Y<NL>  657910.07-1937.713696*T+224.9980343*T*LN(T)-42.489827E-3*T**2+1.173861E-6*T**3<NL> -312569031*T**(-1);  5500.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_OS  298.15<NL>  20303.022+121.969531*T-23.5710242*T*LN(T)-1.90427E-3*T**2;  3306.00 Y<NL>   672410.07-1939.613696*T+224.9980343*T*LN(T)-42.489827E-3*T**2+1.173861E-6*T**3<NL>  -312569031*T**(-1);  5500.00 N !
+FUNCTION SGTE_WHITE_P_ELEM_P    250.00<NL>  -43821.799+1026.693886*T-178.426*T*LN(T)+290.708E-3*T**2-104.022667E-6*T**3<NL> +1632695*T**(-1);   317.30 Y<NL>  -9587.448+152.341487*T-28.7335301*T*LN(T)+1.715669E-3*T**2-0.22829E-6*T**3<NL> +172966*T**(-1);  1000.00 Y<NL> -8093.075+135.876831*T-26.326*T*LN(T);  3000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_P    250.00<NL>  -26316.111+434.930931*T-70.7440584*T*LN(T)-2.898936E-3*T**2+39.049371E-6*T**3<NL> +1141147*T**(-1);   317.30 Y<NL> -7232.449+133.291873*T-26.326*T*LN(T);  3000.00 N !
+FUNCTION SGTE_RED_P_ELEM_P    250.00<NL>  -25976.559+148.672002*T-25.55*T*LN(T)+3.4121E-3*T**2-2.418867E-6*T**3<NL> +160095*T**(-1);   500.00 Y<NL>  -21723.721+77.671737*T-14.368*T*LN(T)-9.57685E-3*T**2+0.393917E-6*T**3<NL> -141375*T**(-1);   852.35 Y<NL>  -119408.413+1026.02962*T-149.4495562*T*LN(T)+67.272364E-3*T**2<NL> -6.651929E-6*T**3+12495943*T**(-1);  1500.00 Y<NL> -24524.119+153.839181*T-26.326*T*LN(T);  3000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_P    250.00<NL>  18792.241+135.412002*T-25.55*T*LN(T)+3.4121E-3*T**2-2.418867E-6*T**3<NL> +160095*T**(-1);   500.00 Y<NL>  23045.079+64.411737*T-14.368*T*LN(T)-9.57685E-3*T**2+0.393917E-6*T**3<NL> -141375*T**(-1);   852.35 Y<NL>  -74639.613+1012.76962*T-149.4495562*T*LN(T)+67.272364E-3*T**2<NL> -6.651929E-6*T**3+12495943*T**(-1);  1500.00 Y<NL> 20244.681+140.579181*T-26.326*T*LN(T);  3000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_P    250.00<NL>  10842.441+135.534002*T-25.55*T*LN(T)+3.4121E-3*T**2-2.418867E-6*T**3<NL> +160095*T**(-1);   500.00 Y<NL>  15095.279+64.533737*T-14.368*T*LN(T)-9.57685E-3*T**2+0.393917E-6*T**3<NL> -141375*T**(-1);   852.35 Y<NL>  -82589.413+1012.89162*T-149.4495562*T*LN(T)+67.272364E-3*T**2<NL> -6.651929E-6*T**3+12495943*T**(-1);  1500.00 Y<NL> 12294.881+140.701181*T-26.326*T*LN(T);  3000.00 N !
+FUNCTION SGTE_RHOMBOHEDRAL_A7_ELEM_P  250.00<NL>  -44009.799+1026.819156*T-178.426*T*LN(T)+290.708E-3*T**2-104.022667E-6*T**3<NL> +1632695*T**(-1);   317.30 Y<NL>  -9775.448+152.466757*T-28.7335301*T*LN(T)+1.715669E-3*T**2-0.22829E-6*T**3<NL> +172966*T**(-1);  1000.00 Y<NL> -8281.075+136.002101*T-26.326*T*LN(T);  3000.00 N !
+FUNCTION SGTE_BCT_AA_ELEM_PA    298.15<NL> -7681.561+111.973215*T-23.9116*T*LN(T)-6.21325E-3*T**2;  1443.00 Y<NL>  27955.763-177.320253*T+16.305*T*LN(T)-26.3416E-3*T**2+1.884933E-6*T**3<NL> -5908900*T**(-1);  2176.00 Y<NL> -29949.683+288.308639*T-47.2792*T*LN(T);  4000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_PA    298.15<NL>  781.847+71.957409*T-18.203*T*LN(T)-13.22095E-3*T**2+1.337387E-6*T**3<NL> -101600*T**(-1);  1443.00 Y<NL> -10955.948+220.478519*T-39.748*T*LN(T);  1845.00 Y<NL>  284495.194-1397.150521*T+171.108*T*LN(T)-63.7105E-3*T**2+3.343867E-6*T**3<NL> -74992000*T**(-1);  2710.00 Y<NL> -27885.171+286.096187*T-47.2792*T*LN(T);  4000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_PA    298.15<NL> 8499.539+102.429215*T-23.9116*T*LN(T)-6.21325E-3*T**2;  1088.00 Y<NL>  48013.96-278.789916*T+30.336*T*LN(T)-37.2478E-3*T**2+3.075017E-6*T**3<NL> -5064250*T**(-1);  1845.00 Y<NL> -12508.174+277.955437*T-47.2792*T*LN(T);  4000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_PB    298.15<NL> -7650.085+101.700244*T-24.5242231*T*LN(T)-3.65895E-3*T**2-0.24395E-6*T**3;<NL>   600.61 Y<NL> -10531.095+154.243182*T-32.4913959*T*LN(T)+1.54613E-3*T**2+805.448E23*T**(-9);<NL>  1200.00 Y<NL>  4157.616+53.139072*T-18.9640637*T*LN(T)-2.882943E-3*T**2+0.098144E-6*T**3<NL> -2696755*T**(-1)+805.448E23*T**(-9);  2100.00 N !
+FUNCTION SGTE_LIQUID_ELEM_PB    298.15<NL>  -2977.961+93.949561*T-24.5242231*T*LN(T)-3.65895E-3*T**2-0.24395E-6*T**3<NL> -60.19E-20*T**7;   600.61 Y<NL> -5677.958+146.176046*T-32.4913959*T*LN(T)+1.54613E-3*T**2;  1200.00 Y<NL>  9010.753+45.071937*T-18.9640637*T*LN(T)-2.882943E-3*T**2+0.098144E-6*T**3<NL> -2696755*T**(-1);  2100.00 N !
+FUNCTION SGTE_BCT_A5_ELEM_PB    298.15<NL> -7161.085+105.220244*T-24.5242231*T*LN(T)-3.65895E-3*T**2-0.24395E-6*T**3;<NL>   600.61 Y<NL> -10042.095+157.763182*T-32.4913959*T*LN(T)+1.54613E-3*T**2+805.448E23*T**(-9);<NL>  1200.00 Y<NL>  4646.616+56.659072*T-18.9640637*T*LN(T)-2.882943E-3*T**2+0.098144E-6*T**3<NL> -2696755*T**(-1)+805.448E23*T**(-9);  2100.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_PB    298.15<NL> -7350.085+102.700244*T-24.5242231*T*LN(T)-3.65895E-3*T**2-0.24395E-6*T**3;<NL>   600.61 Y<NL> -10231.095+155.243182*T-32.4913959*T*LN(T)+1.54613E-3*T**2+805.448E23*T**(-9);<NL>  1200.00 Y<NL>  4457.616+54.139072*T-18.9640637*T*LN(T)-2.882943E-3*T**2+0.098144E-6*T**3<NL> -2696755*T**(-1)+805.448E23*T**(-9);  2100.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_PB    298.15<NL> -5250.085+100.600244*T-24.5242231*T*LN(T)-3.65895E-3*T**2-0.24395E-6*T**3;<NL>   600.61 Y<NL> -8131.095+153.143182*T-32.4913959*T*LN(T)+1.54613E-3*T**2+805.448E23*T**(-9);<NL>  1200.00 Y<NL>  6557.616+52.039072*T-18.9640637*T*LN(T)-2.882943E-3*T**2+0.098144E-6*T**3<NL> -2696755*T**(-1)+805.448E23*T**(-9);  2100.00 N !
+FUNCTION SGTE_TET_ALPHA1_ELEM_PB    298.15<NL>  -5746.785+99.640044*T-24.5242231*T*LN(T)-3.65895E-3*T**2-0.24395E-6*T**3;<NL>   600.61 Y<NL>  -8627.795+152.182982*T-32.4913959*T*LN(T)+1.54613E-3*T**2+805.448E23*T**(-9);<NL>  1200.00 Y<NL>   6060.916+51.078872*T-18.9640637*T*LN(T)-2.882943E-3*T**2+0.098144E-6*T**3<NL>  -2696755*T**(-1)+805.448E23*T**(-9);  2100.00 N !
+FUNCTION SGTE_RHOMBOHEDRAL_A7_ELEM_PB    298.15<NL>  -7350.085+102.700244*T-24.5242231*T*LN(T)-3.65895E-3*T**2-0.24395E-6*T**3;<NL>   600.61 Y<NL>  -10231.095+155.243182*T-32.4913959*T*LN(T)+1.54613E-3*T**2+805.448E23*T**(-9);<NL>  1200.00 Y<NL>   4457.616+54.139072*T-18.9640637*T*LN(T)-2.882943E-3*T**2+0.098144E-6*T**3<NL>  -2696755*T**(-1)+805.448E23*T**(-9);  2100.00 N !
+FUNCTION SGTE_TETRAGONAL_A6_ELEM_PB    298.15<NL>  -3156.85+101.700244*T-24.5242231*T*LN(T)-3.65895E-3*T**2-0.24395E-6*T**3;<NL>   600.61 Y<NL>  -6037.86+154.243182*T-32.4913959*T*LN(T)+1.54613E-3*T**2+805.448E23*T**(-9);<NL>  1200.00 Y<NL>   8650.851+53.139072*T-18.9640637*T*LN(T)-2.882943E-3*T**2+0.098144E-6*T**3<NL>  -2696755*T**(-1)+805.448E23*T**(-9);  2100.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_PD    298.15<NL>  -10204.027+176.076315*T-32.211*T*LN(T)+7.120975E-3*T**2-1.919875E-6*T**3<NL> +168687*T**(-1);   900.00 Y<NL>  917.062+49.659892*T-13.5708*T*LN(T)-7.17522E-3*T**2+0.191115E-6*T**3<NL> -1112465*T**(-1);  1828.00 Y<NL>  -67161.018+370.102147*T-54.2067086*T*LN(T)+2.091396E-3*T**2-0.062811E-6*T**3<NL> +18683526*T**(-1);  4000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_PD    298.15<NL>  1302.731+170.964153*T-32.211*T*LN(T)+7.120975E-3*T**2-1.919875E-6*T**3<NL> +168687*T**(-1);   600.00 Y<NL>  23405.778-116.918419*T+10.8922031*T*LN(T)-27.266568E-3*T**2+2.430675E-6*T**3<NL> -1853674*T**(-1);  1828.00 Y<NL> -12373.637+251.416903*T-41.17*T*LN(T);  4000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_PD    298.15<NL>  295.973+174.276315*T-32.211*T*LN(T)+7.120975E-3*T**2-1.919875E-6*T**3<NL> +168687*T**(-1);   900.00 Y<NL>  11417.062+47.859892*T-13.5708*T*LN(T)-7.17522E-3*T**2+0.191115E-6*T**3<NL> -1112465*T**(-1);  1828.00 Y<NL>  -56661.018+368.302147*T-54.2067086*T*LN(T)+2.091396E-3*T**2-0.062811E-6*T**3<NL> +18683526*T**(-1);  4000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_PD    298.15<NL>  -8204.027+176.176315*T-32.211*T*LN(T)+7.120975E-3*T**2-1.919875E-6*T**3<NL> +168687*T**(-1);   900.00 Y<NL>  2917.062+49.759892*T-13.5708*T*LN(T)-7.17522E-3*T**2+0.191115E-6*T**3<NL> -1112465*T**(-1);  1828.00 Y<NL>  -65161.018+370.202147*T-54.2067086*T*LN(T)+2.091396E-3*T**2-0.062811E-6*T**3<NL> +18683526*T**(-1);  4000.00 N !
+FUNCTION SGTE_DHCP_ELEM_PR    298.15<NL>  -18803.379+356.587384*T-68.9176*T*LN(T)+72.929E-3*T**2-25.184333E-6*T**3<NL> +507385*T**(-1);   500.00 Y<NL> -7246.848+82.427384*T-22.8909*T*LN(T)-4.97126E-3*T**2-1.22951E-6*T**3;<NL>   800.00 Y<NL>  95411.023-1073.551114*T+146.764*T*LN(T)-128.8205E-3*T**2+15.592233E-6*T**3<NL> -11588800*T**(-1);  1068.00 Y<NL>  -481663.131+4234.333112*T-606.1203107*T*LN(T)+305.181506E-3*T**2<NL> -30.994702E-6*T**3+70926840*T**(-1);  1204.00 Y<NL> -20014.678+227.685155*T-42.9697*T*LN(T);  3800.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_PR    298.15<NL>  -2863.651+28.274853*T-13.7470527*T*LN(T)-22.84377E-3*T**2+3.542468E-6*T**3<NL> -87486*T**(-1);  1068.00 Y<NL> -11985.919+188.657121*T-38.451*T*LN(T);  1204.00 Y<NL>  953.224+100.826281*T-26.6824313*T*LN(T)-4.106833E-3*T**2+0.176214E-6*T**3<NL> -2473024*T**(-1);  3800.00 N !
+FUNCTION SGTE_LIQUID_ELEM_PR    298.15<NL>  3848.961-29.099465*T-4.7344931*T*LN(T)-35.119723E-3*T**2+5.427467E-6*T**3<NL> -207406*T**(-1);  1068.00 Y<NL> -10539.574+219.508805*T-42.9697*T*LN(T);  3800.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_PT    298.15<NL>  -7595.631+124.388275*T-24.5526*T*LN(T)-2.48297E-3*T**2-0.020138E-6*T**3<NL> +7974*T**(-1);  1300.00 Y<NL>  -9253.174+161.529615*T-30.2527*T*LN(T)+2.321665E-3*T**2-0.656946E-6*T**3<NL> -272106*T**(-1);  2041.50 Y<NL>  -222048.216+1019.358919*T-136.192996*T*LN(T)+20.454938E-3*T**2<NL> -0.759259E-6*T**3+71539020*T**(-1);  4000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_PT    298.15<NL>  12518.385+115.113092*T-24.5526*T*LN(T)-2.48297E-3*T**2-0.020138E-6*T**3<NL> +7974*T**(-1);   600.00 Y<NL>  19023.491+32.94182*T-12.3403769*T*LN(T)-11.551507E-3*T**2+0.931516E-6*T**3<NL> -601426*T**(-1);  2041.50 Y<NL> 1404.468+205.858962*T-36.5*T*LN(T);  4000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_PT    298.15<NL>  7404.369+121.988275*T-24.5526*T*LN(T)-2.48297E-3*T**2-0.020138E-6*T**3<NL> +7974*T**(-1);  1300.00 Y<NL>  5746.826+159.129615*T-30.2527*T*LN(T)+2.321665E-3*T**2-0.656946E-6*T**3<NL> -272106*T**(-1);  2041.50 Y<NL>  -207048.216+1016.958919*T-136.192996*T*LN(T)+20.454938E-3*T**2<NL> -0.759259E-6*T**3+71539020*T**(-1);  4000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_PT    298.15<NL>  -5095.631+124.488275*T-24.5526*T*LN(T)-2.48297E-3*T**2-0.020138E-6*T**3<NL> +7974*T**(-1);  1300.00 Y<NL>  -6753.174+161.629615*T-30.2527*T*LN(T)+2.321665E-3*T**2-0.656946E-6*T**3<NL> -272106*T**(-1);  2041.50 Y<NL>  -219548.216+1019.458919*T-136.192996*T*LN(T)+20.454938E-3*T**2<NL> -0.759259E-6*T**3+71539020*T**(-1);  4000.00 N !
+FUNCTION SGTE_ALPHA_PU_ELEM_PU    298.15<NL> -7396.309+80.301382*T-18.1258*T*LN(T)-22.41E-3*T**2;   400.00 Y<NL>  -16605.962+236.786603*T-42.4187*T*LN(T)-1.34493E-3*T**2+0.263443E-6*T**3<NL> +579325*T**(-1);   944.00 Y<NL> -14462.156+232.961553*T-42.248*T*LN(T);  3000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_PU    298.15<NL>  -1358.984+116.603882*T-27.094*T*LN(T)-9.105E-3*T**2+2.061667E-6*T**3<NL> +20863*T**(-1);   745.00 Y<NL> -2890.817+156.878957*T-33.72*T*LN(T);   956.00 Y<NL>  29313.619-132.788248*T+6.921*T*LN(T)-20.23305E-3*T**2+1.426922E-6*T**3<NL> -4469245*T**(-1);  2071.00 Y<NL> -15400.585+227.421855*T-42.248*T*LN(T);  3000.00 N !
+FUNCTION SGTE_BETA_PU_ELEM_PU    298.15<NL> -4873.654+123.249151*T-27.416*T*LN(T)-6.53E-3*T**2;   679.50 Y<NL>  2435.094+43.566585*T-15.7351*T*LN(T)-15.4772E-3*T**2+1.524942E-6*T**3<NL> -864940*T**(-1);  1464.00 Y<NL> -13959.062+228.221615*T-42.248*T*LN(T);  3000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_PU    298.15<NL> -3920.781+127.586536*T-28.4781*T*LN(T)-5.4035E-3*T**2;   990.00 Y<NL>  3528.208+41.52572*T-15.7351*T*LN(T)-15.4772E-3*T**2+1.524942E-6*T**3<NL> -864940*T**(-1);  1464.00 Y<NL> -12865.948+226.18075*T-42.248*T*LN(T);  3000.00 N !
+FUNCTION SGTE_GAMMA_PU_ELEM_PU    298.15<NL>  -16766.303+419.402655*T-77.5802*T*LN(T)+81.6415E-3*T**2-28.103833E-6*T**3<NL> +574825*T**(-1);   487.90 Y<NL> -2942.77+88.325069*T-22.0233*T*LN(T)-11.4795E-3*T**2;   593.90 Y<NL>  -9336.967+160.314641*T-32.3405*T*LN(T)-7.0383E-3*T**2+0.692887E-6*T**3<NL> +630600*T**(-1);  1179.00 Y<NL> -12435.75+226.131617*T-42.248*T*LN(T);  3000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_PU    298.15<NL> -788.209+67.788082*T-18.1258*T*LN(T)-22.41E-3*T**2;   400.00 Y<NL>  -9997.862+224.273303*T-42.4187*T*LN(T)-1.34493E-3*T**2+0.263443E-6*T**3<NL> +579325*T**(-1);   944.00 Y<NL> -7854.056+220.448253*T-42.248*T*LN(T);  3000.00 N !
+FUNCTION SGTE_TETRAGONAL_A6_ELEM_PU    298.15<NL>  -496.178+54.586547*T-16.43*T*LN(T)-24.006E-3*T**2+5.166667E-6*T**3<NL> -158470*T**(-1);   736.00 Y<NL> -6122.307+173.35008*T-35.56*T*LN(T);   757.00 Y<NL>  3982.078+63.890352*T-19.756*T*LN(T)-9.37295E-3*T**2+0.659882E-6*T**3<NL> -1112565*T**(-1);  2157.00 Y<NL> -15200.539+228.05641*T-42.248*T*LN(T);  3000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_RB    200.00<NL>  -21669.733+583.580988*T-115.2825888*T*LN(T)+262.77612E-3*T**2<NL> -152.236932E-6*T**3+385754*T**(-1);   312.46 Y<NL>  -7823.397+117.050578*T-29.1775424*T*LN(T)+0.412369E-3*T**2-0.46822E-6*T**3<NL> -126310*T**(-1)-555.029E20*T**(-9);   900.00 Y<NL>  -39488.142+450.974149*T-77.7006456*T*LN(T)+33.795632E-3*T**2-4.829082E-6*T**3<NL> +3778006*T**(-1)-555.029E20*T**(-9);  1600.00 Y<NL>  -159742.511+1287.789466*T-191.2627736*T*LN(T)+81.61687E-3*T**2<NL> -8.61653E-6*T**3+27738456*T**(-1)-555.029E20*T**(-9);  2100.00 N !
+FUNCTION SGTE_LIQUID_ELEM_RB    200.00<NL>  -19452.181+576.470502*T-115.2825888*T*LN(T)+262.77612E-3*T**2<NL> -152.236932E-6*T**3+385754*T**(-1)+144.078E-19*T**7;   312.46 Y<NL>  -5650.532+110.090262*T-29.1775424*T*LN(T)+0.412369E-3*T**2-0.46822E-6*T**3<NL> -126310*T**(-1);   900.00 Y<NL>  -37315.276+444.013833*T-77.7006456*T*LN(T)+33.795632E-3*T**2-4.829082E-6*T**3<NL> +3778006*T**(-1);  1600.00 Y<NL>  -157569.646+1280.829151*T-191.2627736*T*LN(T)+81.61687E-3*T**2<NL> -8.61653E-6*T**3+27738456*T**(-1);  2100.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_RB    200.00<NL>  -21469.733+585.580988*T-115.2825888*T*LN(T)+262.77612E-3*T**2<NL> -152.236932E-6*T**3+385754*T**(-1);   312.46 Y<NL>  -7623.397+119.050578*T-29.1775424*T*LN(T)+0.412369E-3*T**2-0.46822E-6*T**3<NL> -126310*T**(-1)-555.029E20*T**(-9);   900.00 Y<NL>  -39288.142+452.974149*T-77.7006456*T*LN(T)+33.795632E-3*T**2-4.829082E-6*T**3<NL> +3778006*T**(-1)-555.029E20*T**(-9);  1600.00 Y<NL>  -159542.511+1289.789466*T-191.2627736*T*LN(T)+81.61687E-3*T**2<NL> -8.61653E-6*T**3+27738456*T**(-1)-555.029E20*T**(-9);  2100.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_RB    200.00<NL>  -21469.733+584.880988*T-115.2825888*T*LN(T)+262.77612E-3*T**2<NL> -152.236932E-6*T**3+385754*T**(-1);   312.46 Y<NL>  -7623.397+118.350578*T-29.1775424*T*LN(T)+0.412369E-3*T**2-0.46822E-6*T**3<NL> -126310*T**(-1)-555.029E20*T**(-9);   900.00 Y<NL>  -39288.142+452.274149*T-77.7006456*T*LN(T)+33.795632E-3*T**2-4.829082E-6*T**3<NL> +3778006*T**(-1)-555.029E20*T**(-9);  1600.00 Y<NL>  -159542.511+1289.089466*T-191.2627736*T*LN(T)+81.61687E-3*T**2<NL> -8.61653E-6*T**3+27738456*T**(-1)-555.029E20*T**(-9);  2100.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_RE  298.15<NL> -7695.279+128.421589*T-24.348*T*LN(T)<NL>  -2.53505E-3*T**2+0.192818E-6*T**3+32915*T**(-1); 1200 Y<NL> -15775.998+194.667426*T-33.586*T*LN(T)+2.24565E-3*T**2-0.281835E-6*T**3<NL> +1376270*T**(-1); 2400 Y<NL> -70882.739+462.110749*T-67.956*T*LN(T)+11.84945E-3*T**2-0.788955E-6*T**3<NL> +18075200*T**(-1); 3458 Y<NL> 346325.888-1211.371859*T+140.8316548*T*LN(T)-33.764567E-3*T**2<NL> +1.053726E-6*T**3-134548866*T**(-1); 5000 Y<NL> -78564.296+346.997842*T-49.519*T*LN(T); 6000 N !
+FUNCTION SGTE_LIQUID_ELEM_RE  298.15<NL> 16125.604+122.076209*T-24.348*T*LN(T)<NL>  -2.53505E-3*T**2+0.192818E-6*T**3+32915*T**(-1); 1200 Y<NL> 8044.885+188.322047*T-33.586*T*LN(T)+2.24565E-3*T**2-0.281835E-6*T**3<NL> +1376270*T**(-1); 2000 Y<NL> 568842.665-2527.838455*T+314.1788975*T*LN(T)-89.39817E-3*T**2<NL> +3.92854E-6*T**3-163100987*T**(-1); 3458 Y<NL> -39044.888+335.723691*T-49.519*T*LN(T); 6000 N !
+FUNCTION SGTE_BCC_A2_ELEM_RE  298.15<NL> 9304.721+124.721589*T-24.348*T*LN(T)<NL>  -2.53505E-3*T**2+0.192818E-6*T**3+32915*T**(-1); 1200 Y<NL> 1224.002+190.967426*T-33.586*T*LN(T)+2.24565E-3*T**2-0.281835E-6*T**3<NL> +1376270*T**(-1); 2400 Y<NL> -53882.739+458.410749*T-67.956*T*LN(T)+11.84945E-3*T**2-0.788955E-6*T**3<NL> +18075200*T**(-1); 3458 Y<NL> 363325.888-1215.071859*T+140.8316548*T*LN(T)-33.764567E-3*T**2<NL> +1.053726E-6*T**3-134548866*T**(-1); 5000 Y<NL> -61564.296+343.297842*T-49.519*T*LN(T); 6000 N !
+FUNCTION SGTE_FCC_A1_ELEM_RE    298.15<NL>  3304.721+126.921589*T-24.348*T*LN(T)-2.53505E-3*T**2+0.192818E-6*T**3<NL> +32915*T**(-1);  1200.00 Y<NL>  -4775.998+193.167426*T-33.586*T*LN(T)+2.24565E-3*T**2-0.281835E-6*T**3<NL> +1376270*T**(-1);  2400.00 Y<NL>  -59882.739+460.610749*T-67.956*T*LN(T)+11.84945E-3*T**2-0.788955E-6*T**3<NL> +18075200*T**(-1);  3458.00 Y<NL>  357325.888-1212.871859*T+140.8316548*T*LN(T)-33.764567E-3*T**2+1.053726E-6*T**3<NL> -134548866*T**(-1);  5000.00 Y<NL> -67564.296+345.497842*T-49.519*T*LN(T);  6000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_RH    298.15<NL>  -7848.828+132.020923*T-24.0178336*T*LN(T)-3.424186E-3*T**2-0.168032E-6*T**3<NL> +55846*T**(-1);  1200.00 Y<NL>  -28367.852+305.771019*T-48.3766632*T*LN(T)+9.66345E-3*T**2-1.512774E-6*T**3<NL> +3348162*T**(-1);  2237.00 Y<NL>  -6237470.481+30151.634226*T-3874.2105805*T*LN(T)+1049.213607E-3*T**2<NL> -53.978814E-6*T**3+1880362184*T**(-1);  2450.00 Y<NL> -44863.489+344.889895*T-50.58456*T*LN(T);  2500.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_RH    298.15<NL>  11151.172+127.320923*T-24.0178336*T*LN(T)-3.424186E-3*T**2-0.168032E-6*T**3<NL> +55846*T**(-1);  1200.00 Y<NL>  -9367.852+301.071019*T-48.3766632*T*LN(T)+9.66345E-3*T**2-1.512774E-6*T**3<NL> +3348162*T**(-1);  2237.00 Y<NL>  -6218470.481+30146.934226*T-3874.2105805*T*LN(T)+1049.213607E-3*T**2<NL> -53.978814E-6*T**3+1880362184*T**(-1);  2450.00 Y<NL> -25863.489+340.189895*T-50.58456*T*LN(T);  2500.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_RH    298.15<NL>  -4848.828+131.520923*T-24.0178336*T*LN(T)-3.424186E-3*T**2-0.168032E-6*T**3<NL> +55846*T**(-1);  1200.00 Y<NL>  -25367.852+305.271019*T-48.3766632*T*LN(T)+9.66345E-3*T**2-1.512774E-6*T**3<NL> +3348162*T**(-1);  2237.00 Y<NL>  -6234470.481+30151.134226*T-3874.2105805*T*LN(T)+1049.213607E-3*T**2<NL> -53.978814E-6*T**3+1880362184*T**(-1);  2450.00 Y<NL> -41863.489+344.389895*T-50.58456*T*LN(T);  2500.00 N !
+FUNCTION SGTE_LIQUID_ELEM_RH    298.15<NL>  11244.082+125.099593*T-24.0178336*T*LN(T)-3.424186E-3*T**2-0.168032E-6*T**3<NL> +55846*T**(-1);   700.00 Y<NL>  35898.508-147.926418*T+15.6492377*T*LN(T)-28.665357E-3*T**2+2.100572E-6*T**3<NL> -2638940*T**(-1);  2237.00 Y<NL> -18208.54+332.974832*T-50.58456*T*LN(T);  2500.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_RU    298.15<NL>  -7561.873+127.866233*T-22.9143287*T*LN(T)-4.062566E-3*T**2+0.17641E-6*T**3<NL> +56377*T**(-1);  1500.00 Y<NL>  -59448.103+489.516214*T-72.3241219*T*LN(T)+18.726245E-3*T**2-1.952433E-6*T**3<NL> +11063885*T**(-1);  2607.00 Y<NL>  -38588773.031+168610.517401*T-21329.7050475*T*LN(T)+5221.638997E-3*T**2<NL> -240.245985E-6*T**3+1308.2992629E7*T**(-1);  2740.00 Y<NL> -55768.304+364.482314*T-51.8816*T*LN(T);  4500.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_RU  298.15<NL>   13938.127+122.816233*T-22.9143287*T*LN(T)-4.062566E-3*T**2+0.17641E-6*T**3<NL>  +56377*T**(-1);  1500.00 Y<NL>   -37948.103+484.466214*T-72.3241219*T*LN(T)+18.726245E-3*T**2-1.952433E-6*T**3<NL>  +11063885*T**(-1);  2607.00 Y<NL>   -38567273.031+168605.467401*T-21329.7050475*T*LN(T)+5221.638997E-3*T**2<NL>  -240.245985E-6*T**3+1308.2992629E7*T**(-1);  2740.00 Y<NL>  -34268.304+359.432314*T-51.8816*T*LN(T);  4500.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_RU    298.15<NL>  4938.127+125.466233*T-22.9143287*T*LN(T)-4.062566E-3*T**2+0.17641E-6*T**3<NL> +56377*T**(-1);  1500.00 Y<NL>  -46948.103+487.116214*T-72.3241219*T*LN(T)+18.726245E-3*T**2-1.952433E-6*T**3<NL> +11063885*T**(-1);  2607.00 Y<NL>  -38576273.031+168608.117401*T-21329.7050475*T*LN(T)+5221.638997E-3*T**2<NL> -240.245985E-6*T**3+1308.2992629E7*T**(-1);  2740.00 Y<NL> -43268.304+362.082314*T-51.8816*T*LN(T);  4500.00 N !
+FUNCTION SGTE_LIQUID_ELEM_RU    298.15<NL>  19918.743+119.467485*T-22.9143287*T*LN(T)-4.062566E-3*T**2+0.17641E-6*T**3<NL> +56377*T**(-1);   800.00 Y<NL>  50827.232-179.818561*T+19.539341*T*LN(T)-26.524167E-3*T**2+1.667839E-6*T**3<NL> -3861125*T**(-1);  2607.00 Y<NL> -17161.807+349.673561*T-51.8816*T*LN(T);  4500.00 N !
+FUNCTION SGTE_ORTHORHOMBIC_S_ELEM_S  298.15<NL> -5198.294+53.913855*T-10.726*T*LN(T)<NL>  -27.3801E-3*T**2+8.179537E-6*T**3; 368.3 Y<NL>  -6475.706+94.182332*T-17.8693298*T*LN(T)-10.936877E-3*T**2+1.406467E-6*T**3<NL>  +36871*T**(-1); 1300 Y<NL>  -12485.546+188.304687*T-32*T*LN(T); 1301 N !
+FUNCTION SGTE_MONOCLINIC_ELEM_S  298.15<NL> -5725.422+89.544275*T-17.413*T*LN(T)<NL>  -9.93935E-3*T**2-0.070062E-6*T**3+1250*T**(-1); 388.36 Y<NL>  -7455.008+114.782945*T-21.1531404*T*LN(T)-8.566163E-3*T**2+1.112484E-6*T**3<NL>  +122167*T**(-1); 1300 Y<NL>  -11779.415+186.699065*T-32*T*LN(T); 1301 N !
+FUNCTION SGTE_LIQUID_ELEM_S  298.15<NL> -4196.575+85.63027*T-17.413*T*LN(T)<NL>  -9.93935E-3*T**2-0.070062E-6*T**3+1250*T**(-1); 335 Y<NL>  1790361.982-44195.451432*T+7511.6194258*T*LN(T)-13985.517511E-3*T**2<NL>  +4838.738601E-6*T**3-79880891*T**(-1); 388.36 Y<NL>  -876313.954+23366.872986*T-4028.756*T*LN(T)+7954.595E-3*T**2<NL>  -2908.513333E-6*T**3+33980035*T**(-1); 432.25 Y<NL>  454088.687-7814.670231*T+1237.001*T*LN(T)-1560.7295E-3*T**2+359.883667E-6*T**3<NL>  -31765395*T**(-1); 500 Y<NL>  18554.561-144.895285*T+16.535*T*LN(T)-45.4119E-3*T**2+8.327402E-6*T**3<NL>  -2705030*T**(-1); 700 Y<NL>  21243.126-113.298877*T+9.944*T*LN(T)-28.8384E-3*T**2+3.791365E-6*T**3<NL>  -3507570*T**(-1); 900 Y<NL>  16117.849-32.79523*T-2.425*T*LN(T)-17.12545E-3*T**2+1.84974E-6*T**3<NL>  -3215170*T**(-1); 1300 Y<NL>  -6461.814+175.590536*T-32*T*LN(T); 1301 N !
+FUNCTION SGTE_BCC_A2_ELEM_S  298.15<NL> 99801.706+53.913855*T-10.726*T*LN(T)<NL>  -27.3801E-3*T**2+8.179537E-6*T**3; 368.3 Y<NL>  98524.294+94.182332*T-17.8693298*T*LN(T)-10.936877E-3*T**2+1.406467E-6*T**3<NL>  +36871*T**(-1); 1300 Y<NL>  92514.454+188.304687*T-32*T*LN(T); 1301 N !
+FUNCTION SGTE_FCC_A1_ELEM_S  298.15<NL> 99801.706+53.913855*T-10.726*T*LN(T)<NL>  -27.3801E-3*T**2+8.179537E-6*T**3; 368.3 Y<NL>  98524.294+94.182332*T-17.8693298*T*LN(T)-10.936877E-3*T**2+1.406467E-6*T**3<NL>  +36871*T**(-1); 1300 Y<NL>  92514.454+188.304687*T-32*T*LN(T); 1301 N !
+FUNCTION SGTE_RHOMBOHEDRAL_A7_ELEM_SB    298.15<NL>  -9242.858+156.154689*T-30.5130752*T*LN(T)+7.748768E-3*T**2-3.003415E-6*T**3<NL> +100625*T**(-1);   903.78 Y<NL> -11738.83+169.485872*T-31.38*T*LN(T)+1616.849E24*T**(-9);  2000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_SB    298.15<NL>  10579.47+134.231525*T-30.5130752*T*LN(T)+7.748768E-3*T**2-3.003415E-6*T**3<NL> +100625*T**(-1)-174.847E-22*T**7;   903.78 Y<NL> 8175.359+147.455986*T-31.38*T*LN(T);  2000.00 N !
+FUNCTION SGTE_BCT_A5_ELEM_SB    298.15<NL>  3757.142+148.154689*T-30.5130752*T*LN(T)+7.748768E-3*T**2-3.003415E-6*T**3<NL> +100625*T**(-1);   903.78 Y<NL> 1261.17+161.485872*T-31.38*T*LN(T)+1616.849E24*T**(-9);  2000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_SB    298.15<NL>  10631.142+142.454689*T-30.5130752*T*LN(T)+7.748768E-3*T**2-3.003415E-6*T**3<NL> +100625*T**(-1);   903.78 Y<NL> 8135.17+155.785872*T-31.38*T*LN(T)+1616.849E24*T**(-9);  2000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_SB    298.15<NL>  10631.142+141.054689*T-30.5130752*T*LN(T)+7.748768E-3*T**2-3.003415E-6*T**3<NL> +100625*T**(-1);   903.78 Y<NL> 8135.17+154.385872*T-31.38*T*LN(T)+1616.849E24*T**(-9);  2000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_SB    298.15<NL>  10631.142+143.154689*T-30.5130752*T*LN(T)+7.748768E-3*T**2-3.003415E-6*T**3<NL> +100625*T**(-1);   903.78 Y<NL> 8135.17+156.485872*T-31.38*T*LN(T)+1616.849E24*T**(-9);  2000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_SC    298.15<NL>  -8689.547+153.48097*T-28.1882*T*LN(T)+3.21892E-3*T**2-1.64531E-6*T**3<NL> +72177*T**(-1);   800.00 Y<NL> -7511.295+132.759582*T-24.9132*T*LN(T)-0.573295E-3*T**2-0.859345E-6*T**3;<NL>  1608.00 Y<NL>  261143.04-1817.922454*T+241.4410508*T*LN(T)-117.529396E-3*T**2+8.7398E-6*T**3<NL> -50607159*T**(-1);  2000.00 Y<NL> -30515.246+286.474338*T-44.2249*T*LN(T);  3200.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_SC    298.15<NL>  -6709.819+152.456835*T-28.1882*T*LN(T)+3.21892E-3*T**2-1.64531E-6*T**3<NL> +72177*T**(-1);   800.00 Y<NL> -5531.567+131.735447*T-24.9132*T*LN(T)-0.573295E-3*T**2-0.859345E-6*T**3;<NL>  1000.00 Y<NL>  230161.408-2004.054685*T+276.7666402*T*LN(T)-167.120107E-3*T**2<NL> +15.637371E-6*T**3-33783257*T**(-1);  1608.00 Y<NL> -25928.011+283.642312*T-44.2249*T*LN(T);  3200.00 N !
+FUNCTION SGTE_LIQUID_ELEM_SC    298.15<NL>  6478.66+45.427539*T-10.7967803*T*LN(T)-20.636524E-3*T**2+2.13106E-6*T**3<NL> -158106*T**(-1);  1608.00 Y<NL> -11832.111+275.871695*T-44.2249*T*LN(T);  3200.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_SC    298.15<NL>  -3689.547+153.48097*T-28.1882*T*LN(T)+3.21892E-3*T**2-1.64531E-6*T**3<NL> +72177*T**(-1);   800.00 Y<NL> -2511.295+132.759582*T-24.9132*T*LN(T)-0.573295E-3*T**2-0.859345E-6*T**3;<NL>  1608.00 Y<NL>  266143.04-1817.922454*T+241.4410508*T*LN(T)-117.529396E-3*T**2+8.7398E-6*T**3<NL> -50607159*T**(-1);  2000.00 Y<NL> -25515.246+286.474338*T-44.2249*T*LN(T);  3200.00 N !
+FUNCTION SGTE_DHCP_ELEM_SC    298.15<NL>  -7489.547+153.8966955*T-28.1882*T*LN(T)+3.21892E-3*T**2-1.64531E-6*T**3<NL> +72177*T**(-1);   800.00 Y<NL> -6311.295+133.1753075*T-24.9132*T*LN(T)-0.573295E-3*T**2-0.859345E-6*T**3;<NL>  1608.00 Y<NL>  262343.04-1817.506729*T+241.4410508*T*LN(T)-117.529396E-3*T**2+8.7398E-6*T**3<NL> -50607159*T**(-1);  2000.00 Y<NL> -29315.246+286.8900635*T-44.2249*T*LN(T);  3200.00 N !
+FUNCTION SGTE_HEXAGONAL_A8_ELEM_SE    298.15<NL>  -9376.371+174.205877*T-33.6527*T*LN(T)+24.24314E-3*T**2-15.318461E-6*T**3<NL> +102249*T**(-1);   494.00 Y<NL>  -37546.134+507.111538*T-81.2006585*T*LN(T)+37.144892E-3*T**2-5.611026E-6*T**3<NL> +2614263*T**(-1);   800.00 Y<NL> -12193.47+197.770166*T-35.1456*T*LN(T);  1000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_SE    298.15<NL>  50533.347-1178.288242*T+194.1074389*T*LN(T)-390.268991E-3*T**2<NL> +119.219297E-6*T**3-2224398*T**(-1);   494.00 Y<NL> -5228.304+183.72559*T-35.1456*T*LN(T);  1000.00 N !
+FUNCTION SGTE_DIAMOND_A4_ELEM_SI    298.15<NL>  -8162.609+137.236859*T-22.8317533*T*LN(T)-1.912904E-3*T**2-0.003552E-6*T**3<NL> +176667*T**(-1);  1687.00 Y<NL> -9457.642+167.281367*T-27.196*T*LN(T)-420.369E28*T**(-9);  3600.00 N !
+FUNCTION SGTE_LIQUID_ELEM_SI    298.15<NL>  42533.751+107.13742*T-22.8317533*T*LN(T)-1.912904E-3*T**2-0.003552E-6*T**3<NL> +176667*T**(-1)+209.307E-23*T**7;  1687.00 Y<NL> 40370.523+137.722298*T-27.196*T*LN(T);  3600.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_SI    298.15<NL>  38837.391+114.736859*T-22.8317533*T*LN(T)-1.912904E-3*T**2-0.003552E-6*T**3<NL> +176667*T**(-1);  1687.00 Y<NL> 37542.358+144.781367*T-27.196*T*LN(T)-420.369E28*T**(-9);  3600.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_SI    298.15<NL>  42837.391+115.436859*T-22.8317533*T*LN(T)-1.912904E-3*T**2-0.003552E-6*T**3<NL> +176667*T**(-1);  1687.00 Y<NL> 41542.358+145.481367*T-27.196*T*LN(T)-420.369E28*T**(-9);  3600.00 N !
+FUNCTION SGTE_CBCC_A12_ELEM_SI    298.15<NL>  42045.391+116.859859*T-22.8317533*T*LN(T)-1.912904E-3*T**2-0.003552E-6*T**3<NL> +176667*T**(-1);  1687.00 Y<NL> 40750.358+146.904367*T-27.196*T*LN(T)-420.369E28*T**(-9);  3600.00 N !
+FUNCTION SGTE_CUB_A13_ELEM_SI    298.15<NL>  39116.391+116.859859*T-22.8317533*T*LN(T)-1.912904E-3*T**2-0.003552E-6*T**3<NL> +176667*T**(-1);  1687.00 Y<NL> 37821.358+146.904367*T-27.196*T*LN(T)-420.369E28*T**(-9);  3600.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_SI    298.15<NL>  41037.391+116.436859*T-22.8317533*T*LN(T)-1.912904E-3*T**2-0.003552E-6*T**3<NL> +176667*T**(-1);  1687.00 Y<NL> 39742.358+146.481367*T-27.196*T*LN(T)-420.369E28*T**(-9);  3600.00 N !
+FUNCTION SGTE_HCP_ZN_ELEM_SI    298.15<NL>  41038.391+116.436859*T-22.8317533*T*LN(T)-1.912904E-3*T**2-0.003552E-6*T**3<NL> +176667*T**(-1);  1687.00 Y<NL> 39743.358+146.481367*T-27.196*T*LN(T)-420.369E28*T**(-9);  3600.00 N !
+FUNCTION SGTE_RHOMB_C19_ELEM_SM    298.15<NL>  -3872.013-32.10748*T-1.6485*T*LN(T)-50.254E-3*T**2+10.10345E-6*T**3<NL> -82168*T**(-1);   700.00 Y<NL>  -50078.215+627.869894*T-102.665*T*LN(T)+47.4522E-3*T**2-7.538383E-6*T**3<NL> +3861770*T**(-1);  1190.00 Y<NL>  289719.819-2744.509764*T+381.4198202*T*LN(T)-254.986338E-3*T**2<NL> +27.512152E-6*T**3-40102102*T**(-1);  1345.00 Y<NL> -23056.079+282.194375*T-50.208*T*LN(T);  2100.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_SM    298.15<NL>  -3802.0356-32.176971*T-1.6485*T*LN(T)-50.254E-3*T**2+10.10345E-6*T**3<NL> -82168*T**(-1);   700.00 Y<NL>  -50008.2376+627.800403*T-102.665*T*LN(T)+47.4522E-3*T**2-7.538383E-6*T**3<NL> +3861770*T**(-1);  1190.00 Y<NL>  289789.7964-2744.579255*T+381.4198202*T*LN(T)-254.986338E-3*T**2<NL> +27.512152E-6*T**3-40102102*T**(-1);  1345.00 Y<NL> -22986.1016+282.124884*T-50.208*T*LN(T);  2100.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_SM    298.15<NL>  -4368.72+55.972523*T-16.9298494*T*LN(T)-25.446016E-3*T**2+3.579527E-6*T**3<NL> +94209*T**(-1);  1190.00 Y<NL> -15957.862+253.121044*T-46.9445*T*LN(T);  1345.00 Y<NL>  111191.653-624.680805*T+71.6856914*T*LN(T)-47.314968E-3*T**2+3.329865E-6*T**3<NL> -24870276*T**(-1);  2100.00 N !
+FUNCTION SGTE_LIQUID_ELEM_SM    298.15<NL>  3468.783+20.117456*T-11.6968284*T*LN(T)-32.418177E-3*T**2+4.544272E-6*T**3<NL> +23528*T**(-1);  1190.00 Y<NL> -11728.229+273.487076*T-50.208*T*LN(T);  2100.00 N !
+FUNCTION SGTE_BCT_A5_ELEM_SN    100.00<NL>  -7958.517+122.765451*T-25.858*T*LN(T)+0.51185E-3*T**2-3.192767E-6*T**3<NL> +18440*T**(-1);   250.00 Y<NL>  -5855.135+65.443315*T-15.961*T*LN(T)-18.8702E-3*T**2+3.121167E-6*T**3<NL> -61960*T**(-1);   505.08 Y<NL>  2524.724+4.005269*T-8.2590486*T*LN(T)-16.814429E-3*T**2+2.623131E-6*T**3<NL> -1081244*T**(-1)-123.07E23*T**(-9);   800.00 Y<NL> -8256.959+138.99688*T-28.4512*T*LN(T)-123.07E23*T**(-9);  3000.00 N !
+FUNCTION SGTE_DIAMOND_A4_ELEM_SN    100.00<NL>  -9579.608+114.007785*T-22.972*T*LN(T)-8.13975E-3*T**2+2.7288E-6*T**3<NL> +25615*T**(-1);   298.15 Y<NL>  -9063.001+104.84654*T-21.5750771*T*LN(T)-8.575282E-3*T**2+1.784447E-6*T**3<NL> -2544*T**(-1);   800.00 Y<NL> -10909.351+147.396535*T-28.4512*T*LN(T);  3000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_SN    100.00<NL>  -855.425+108.677684*T-25.858*T*LN(T)+0.51185E-3*T**2-3.192767E-6*T**3<NL> +18440*T**(-1)+147.031E-20*T**7;   250.00 Y<NL>  1247.957+51.355548*T-15.961*T*LN(T)-18.8702E-3*T**2+3.121167E-6*T**3<NL> -61960*T**(-1)+147.031E-20*T**7;   505.08 Y<NL>  9496.31-9.809114*T-8.2590486*T*LN(T)-16.814429E-3*T**2+2.623131E-6*T**3<NL> -1081244*T**(-1);   800.00 Y<NL> -1285.372+125.182498*T-28.4512*T*LN(T);  3000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_SN    298.15<NL>  -345.135+56.983315*T-15.961*T*LN(T)-18.8702E-3*T**2+3.121167E-6*T**3<NL> -61960*T**(-1);   505.08 Y<NL>  8034.724-4.454731*T-8.2590486*T*LN(T)-16.814429E-3*T**2+2.623131E-6*T**3<NL> -1081244*T**(-1)-123.07E23*T**(-9);   800.00 Y<NL> -2746.959+130.53688*T-28.4512*T*LN(T)-123.07E23*T**(-9);  3000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_SN    298.15<NL>   -1955.135+57.797315*T-15.961*T*LN(T)-18.8702E-3*T**2+3.121167E-6*T**3<NL>  -61960*T**(-1);   505.08 Y<NL>   6424.724-3.640731*T-8.2590486*T*LN(T)-16.814429E-3*T**2+2.623131E-6*T**3<NL>  -1081244*T**(-1)-123.07E23*T**(-9);   800.00 Y<NL>  -4356.959+131.35088*T-28.4512*T*LN(T)-123.07E23*T**(-9);  3000.00 N !
+FUNCTION SGTE_HCP_ZN_ELEM_SN    298.15<NL>   -1950.135+57.797315*T-15.961*T*LN(T)-18.8702E-3*T**2+3.121167E-6*T**3<NL>  -61960*T**(-1);   505.08 Y<NL>   6429.724-3.640731*T-8.2590486*T*LN(T)-16.814429E-3*T**2+2.623131E-6*T**3<NL>  -1081244*T**(-1)-123.07E23*T**(-9);   800.00 Y<NL>  -4351.959+131.35088*T-28.4512*T*LN(T)-123.07E23*T**(-9);  3000.00 N !
+FUNCTION SGTE_RHOMBOHEDRAL_A7_ELEM_SN    100.00<NL>  -5923.517+122.765451*T-25.858*T*LN(T)+0.51185E-3*T**2-3.192767E-6*T**3<NL> +18440*T**(-1);   250.00 Y<NL>  -3820.135+65.443315*T-15.961*T*LN(T)-18.8702E-3*T**2+3.121167E-6*T**3<NL> -61960*T**(-1);   505.08 Y<NL>  4559.724+4.005269*T-8.2590486*T*LN(T)-16.814429E-3*T**2+2.623131E-6*T**3<NL> -1081244*T**(-1)-123.07E23*T**(-9);   800.00 Y<NL> -6221.959+138.99688*T-28.4512*T*LN(T)-123.07E23*T**(-9);  3000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_SN    100.00<NL>  -3558.517+116.765451*T-25.858*T*LN(T)+0.51185E-3*T**2-3.192767E-6*T**3<NL> +18440*T**(-1);   250.00 Y<NL>  -1455.135+59.443315*T-15.961*T*LN(T)-18.8702E-3*T**2+3.121167E-6*T**3<NL> -61960*T**(-1);   505.08 Y<NL>  6924.724-1.994731*T-8.2590486*T*LN(T)-16.814429E-3*T**2+2.623131E-6*T**3<NL> -1081244*T**(-1)-123.07E23*T**(-9);   800.00 Y<NL> -3856.959+132.99688*T-28.4512*T*LN(T)-123.07E23*T**(-9);  3000.00 N !
+FUNCTION SGTE_TETRAGONAL_A6_ELEM_SN    298.15<NL>   -468.135+57.181195*T-15.961*T*LN(T)-18.8702E-3*T**2+3.121167E-6*T**3<NL>  -61960*T**(-1);   505.08 Y<NL>   7911.724-4.256851*T-8.2590486*T*LN(T)-16.814429E-3*T**2+2.623131E-6*T**3<NL>  -1081244*T**(-1)-123.07E23*T**(-9);   800.00 Y<NL>  -2869.959+130.73476*T-28.4512*T*LN(T)-123.07E23*T**(-9);  3000.00 N !
+FUNCTION SGTE_CBCC_A12_ELEM_SN    100.00<NL>  -5958.517+122.765451*T-25.858*T*LN(T)+0.51185E-3*T**2-3.192767E-6*T**3<NL> +18440*T**(-1);   250.00 Y<NL>  -3855.135+65.443315*T-15.961*T*LN(T)-18.8702E-3*T**2+3.121167E-6*T**3<NL> -61960*T**(-1);   505.08 Y<NL>  4524.724+4.005269*T-8.2590486*T*LN(T)-16.814429E-3*T**2+2.623131E-6*T**3<NL> -1081244*T**(-1)-123.07E23*T**(-9);   800.00 Y<NL> -6256.959+138.99688*T-28.4512*T*LN(T)-123.07E23*T**(-9);  3000.00 N !
+FUNCTION SGTE_CUB_A13_ELEM_SN    100.00<NL>  -5958.517+122.765451*T-25.858*T*LN(T)+0.51185E-3*T**2-3.192767E-6*T**3<NL> +18440*T**(-1);   250.00 Y<NL>  -3855.135+65.443315*T-15.961*T*LN(T)-18.8702E-3*T**2+3.121167E-6*T**3<NL> -61960*T**(-1);   505.08 Y<NL>  4524.724+4.005269*T-8.2590486*T*LN(T)-16.814429E-3*T**2+2.623131E-6*T**3<NL> -1081244*T**(-1)-123.07E23*T**(-9);   800.00 Y<NL> -6256.959+138.99688*T-28.4512*T*LN(T)-123.07E23*T**(-9);  3000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_SR    298.15<NL>  -7532.367+107.183879*T-23.905*T*LN(T)-4.61225E-3*T**2-0.167477E-6*T**3<NL> -2055*T**(-1);   820.00 Y<NL>  -13380.102+153.196104*T-30.0905432*T*LN(T)-3.251266E-3*T**2+0.184189E-6*T**3<NL> +850134*T**(-1);  3000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_SR    298.15<NL>  -6779.234+116.583654*T-25.6708365*T*LN(T)-3.126762E-3*T**2+0.22965E-6*T**3<NL> +27649*T**(-1);   820.00 Y<NL>  -6970.594+122.067301*T-26.57*T*LN(T)-1.9493E-3*T**2-0.017895E-6*T**3<NL> +16495*T**(-1);  1050.00 Y<NL>  8168.357+0.423037*T-9.7788593*T*LN(T)-9.539908E-3*T**2+0.520221E-6*T**3<NL> -2414794*T**(-1);  3000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_SR    298.15<NL>  2194.997-10.118994*T-5.0668978*T*LN(T)-31.840595E-3*T**2+4.981237E-6*T**3<NL> -265559*T**(-1);  1050.00 Y<NL> -10855.29+213.406219*T-39.463*T*LN(T);  3000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_SR    298.15<NL>  -7282.367+107.883879*T-23.905*T*LN(T)-4.61225E-3*T**2-0.167477E-6*T**3<NL> -2055*T**(-1);   820.00 Y<NL>  -13130.102+153.896104*T-30.0905432*T*LN(T)-3.251266E-3*T**2+0.184189E-6*T**3<NL> +850134*T**(-1);  3000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_TA    298.15<NL>  -7285.889+119.139857*T-23.7592624*T*LN(T)-2.623033E-3*T**2+0.170109E-6*T**3<NL> -3293*T**(-1);  1300.00 Y<NL>  -22389.955+243.88676*T-41.137088*T*LN(T)+6.167572E-3*T**2-0.655136E-6*T**3<NL> +2429586*T**(-1);  2500.00 Y<NL>  229382.886-722.59722*T+78.5244752*T*LN(T)-17.983376E-3*T**2+0.195033E-6*T**3<NL> -93813648*T**(-1);  3290.00 Y<NL>  -1042384.014+2985.491246*T-362.1591318*T*LN(T)+43.117795E-3*T**2<NL> -1.055148E-6*T**3+554714342*T**(-1);  6000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_TA    298.15<NL>  21875.086+111.561128*T-23.7592624*T*LN(T)-2.623033E-3*T**2+0.170109E-6*T**3<NL> -3293*T**(-1);  1000.00 Y<NL>  43884.339-61.981795*T+0.0279523*T*LN(T)-12.330066E-3*T**2+0.614599E-6*T**3<NL> -3523338*T**(-1);  3290.00 Y<NL> -6314.543+258.110873*T-41.84*T*LN(T);  6000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_TA    298.15<NL>  8714.111+120.839857*T-23.7592624*T*LN(T)-2.623033E-3*T**2+0.170109E-6*T**3<NL> -3293*T**(-1);  1300.00 Y<NL>  -6389.955+245.58676*T-41.137088*T*LN(T)+6.167572E-3*T**2-0.655136E-6*T**3<NL> +2429586*T**(-1);  2500.00 Y<NL>  245382.886-720.89722*T+78.5244752*T*LN(T)-17.983376E-3*T**2+0.195033E-6*T**3<NL> -93813648*T**(-1);  3290.00 Y<NL>  -1026384.014+2987.191246*T-362.1591318*T*LN(T)+43.117795E-3*T**2<NL> -1.055148E-6*T**3+554714342*T**(-1);  6000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_TA    298.15<NL>  4714.111+121.539857*T-23.7592624*T*LN(T)-2.623033E-3*T**2+0.170109E-6*T**3<NL> -3293*T**(-1);  1300.00 Y<NL>  -10389.955+246.28676*T-41.137088*T*LN(T)+6.167572E-3*T**2-0.655136E-6*T**3<NL> +2429586*T**(-1);  2500.00 Y<NL>  241382.886-720.19722*T+78.5244752*T*LN(T)-17.983376E-3*T**2+0.195033E-6*T**3<NL> -93813648*T**(-1);  3290.00 Y<NL>  -1030384.014+2987.891246*T-362.1591318*T*LN(T)+43.117795E-3*T**2<NL> -1.055148E-6*T**3+554714342*T**(-1);  6000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_TB    298.15<NL>  -20842.158+409.309555*T-77.5006*T*LN(T)+83.2265E-3*T**2-25.672833E-6*T**3<NL> +562430*T**(-1);   600.00 Y<NL>  -8772.606+102.61162*T-25.8659*T*LN(T)-2.757005E-3*T**2-0.805838E-6*T**3<NL> +172355*T**(-1);  1200.00 Y<NL> -7944.942+101.7776*T-25.9584*T*LN(T)-1.676335E-3*T**2-1.067632E-6*T**3;<NL>  1562.00 Y<NL>  -265240.309+1456.042685*T-200.2156949*T*LN(T)+41.615159E-3*T**2<NL> -2.044697E-6*T**3+65043790*T**(-1);  3000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_TB    298.15<NL>  -16674.323+406.656848*T-77.5006*T*LN(T)+83.2265E-3*T**2-25.672833E-6*T**3<NL> +562430*T**(-1);   600.00 Y<NL>  -4604.771+99.958913*T-25.8659*T*LN(T)-2.757005E-3*T**2-0.805838E-6*T**3<NL> +172355*T**(-1);  1200.00 Y<NL>  633060.245-5157.777795*T+706.5805957*T*LN(T)-373.763517E-3*T**2<NL> +34.100235E-6*T**3-103233571*T**(-1);  1562.00 Y<NL> -23398.029+257.388486*T-46.4842*T*LN(T);  3000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_TB    298.15<NL>  3945.831+29.867521*T-14.252646*T*LN(T)-20.466105E-3*T**2+2.17475E-6*T**3<NL> -160724*T**(-1);  1562.00 Y<NL> -13247.649+251.16889*T-46.4842*T*LN(T);  3000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_TC    298.15<NL> -7947.794+132.5101*T-24.3394*T*LN(T)-2.954747E-3*T**2+63855*T**(-1);  2430.00 Y<NL> -47759.99+318.286*T-47*T*LN(T)+663.829E30*T**(-9);  4000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_TC    298.15<NL> 2052.206+131.0101*T-24.3394*T*LN(T)-2.954747E-3*T**2+63855*T**(-1);  2430.00 Y<NL> -37759.99+316.786*T-47*T*LN(T)+663.829E30*T**(-9);  4000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_TC    298.15<NL> 10052.206+128.0101*T-24.3394*T*LN(T)-2.954747E-3*T**2+63855*T**(-1);  2430.00 Y<NL> -29759.99+313.786*T-47*T*LN(T)+663.829E30*T**(-9);  4000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_TC    298.15<NL>  22454.34+120.1971*T-24.3394*T*LN(T)-2.954747E-3*T**2+63855*T**(-1)<NL> -962.385E-24*T**7;  2430.00 Y<NL> -12221.9+303.7538*T-47*T*LN(T);  4000.00 N !
+FUNCTION SGTE_HEXAGONAL_A8_ELEM_TE    298.15<NL>  -10544.679+183.372894*T-35.6687*T*LN(T)+15.83435E-3*T**2-5.240417E-6*T**3<NL> +155015*T**(-1);   722.66 Y<NL>  9160.595-129.265373*T+13.004*T*LN(T)-36.2361E-3*T**2+5.006367E-6*T**3<NL> -1286810*T**(-1);  1150.00 Y<NL> -12781.349+174.901226*T-32.5596*T*LN(T);  1600.00 N !
+FUNCTION SGTE_LIQUID_ELEM_TE    298.15<NL>  -17554.731+685.8776386*T-126.318*T*LN(T)+221.9435E-3*T**2-94.2075E-6*T**3<NL> +827930*T**(-1);   626.49 Y<NL>  -3165763.484+46756.3570347*T-7196.41*T*LN(T)+7097.75E-3*T**2<NL> -1306.928333E-6*T**3+258051000*T**(-1);   722.66 Y<NL>  180326.959-1500.5790943*T+202.743*T*LN(T)-142.016E-3*T**2+16.129733E-6*T**3<NL> -24238450*T**(-1);  1150.00 Y<NL> 6328.687+148.7082987*T-32.5596*T*LN(T);  1600.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_TH    298.15<NL>  -7732.08+116.273975*T-24.841*T*LN(T)-2.36725E-3*T**2-0.52883E-6*T**3<NL> +13010*T**(-1);  1633.00 Y<NL>  -37352.871+236.906118*T-39.107*T*LN(T)-3.58025E-3*T**2+0.236893E-6*T**3<NL> +7981000*T**(-1);  2900.00 Y<NL> -33353.313+283.231045*T-46.024*T*LN(T);  4000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_TH    298.15<NL>  -2321.06+133.531195*T-28.244*T*LN(T)+0.43775E-3*T**2-0.53048E-6*T**3<NL> +91190*T**(-1);  1633.00 Y<NL>  -115978.348+800.909049*T-116.453*T*LN(T)+30.98E-3*T**2-2.536883E-6*T**3<NL> +27512600*T**(-1);  2023.00 Y<NL>  -33602.796+208.774709*T-35.813*T*LN(T)-3.46655E-3*T**2+0.166067E-6*T**3<NL> +11876950*T**(-1);  3600.00 Y<NL> -34333.615+283.181494*T-46.024*T*LN(T);  4000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_TH    298.15<NL>  5031.109+110.886346*T-24.987*T*LN(T)-1.68345E-3*T**2-0.909067E-6*T**3<NL> +10865*T**(-1);  1499.80 Y<NL>  -15602.847+127.657716*T-24.03*T*LN(T)-13.6421E-3*T**2+1.210117E-6*T**3<NL> +7111100*T**(-1);  2014.50 Y<NL> -17273.382+275.001274*T-46.024*T*LN(T);  4000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_TI    298.15<NL>  -8059.921+133.615208*T-23.9933*T*LN(T)-4.777975E-3*T**2+0.106716E-6*T**3<NL> +72636*T**(-1);   900.00 Y<NL>  -7811.815+132.988068*T-23.9887*T*LN(T)-4.2033E-3*T**2-0.090876E-6*T**3<NL> +42680*T**(-1);  1155.00 Y<NL>  908.837+66.976538*T-14.9466*T*LN(T)-8.1465E-3*T**2+0.202715E-6*T**3<NL> -1477660*T**(-1);  1941.00 Y<NL>  -124526.786+638.806871*T-87.2182461*T*LN(T)+8.204849E-3*T**2-0.304747E-6*T**3<NL> +36699805*T**(-1);  4000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_TI    298.15<NL>  -1272.064+134.71418*T-25.5768*T*LN(T)-0.663845E-3*T**2-0.278803E-6*T**3<NL> +7208*T**(-1);  1155.00 Y<NL>  6667.385+105.366379*T-22.3771*T*LN(T)+1.21707E-3*T**2-0.84534E-6*T**3<NL> -2002750*T**(-1);  1941.00 Y<NL>  26483.26-182.426471*T+19.0900905*T*LN(T)-22.00832E-3*T**2+1.228863E-6*T**3<NL> +1400501*T**(-1);  4000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_TI    298.15<NL>  4134.494+126.63427*T-23.9933*T*LN(T)-4.777975E-3*T**2+0.106716E-6*T**3<NL> +72636*T**(-1);   900.00 Y<NL>  4382.601+126.00713*T-23.9887*T*LN(T)-4.2033E-3*T**2-0.090876E-6*T**3<NL> +42680*T**(-1);  1155.00 Y<NL>  13103.253+59.9956*T-14.9466*T*LN(T)-8.1465E-3*T**2+0.202715E-6*T**3<NL> -1477660*T**(-1);  1300.00 Y<NL>  369519.198-2554.0225*T+342.059267*T*LN(T)-163.409355E-3*T**2+12.457117E-6*T**3<NL> -67034516*T**(-1);  1941.00 Y<NL> -19887.066+298.7367*T-46.29*T*LN(T);  4000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_TI    298.15<NL>  -2059.921+133.515208*T-23.9933*T*LN(T)-4.777975E-3*T**2+0.106716E-6*T**3<NL> +72636*T**(-1);   900.00 Y<NL>  -1811.815+132.888068*T-23.9887*T*LN(T)-4.2033E-3*T**2-0.090876E-6*T**3<NL> +42680*T**(-1);  1155.00 Y<NL>  6908.837+66.876538*T-14.9466*T*LN(T)-8.1465E-3*T**2+0.202715E-6*T**3<NL> -1477660*T**(-1);  1941.00 Y<NL>  -118526.786+638.706871*T-87.2182461*T*LN(T)+8.204849E-3*T**2-0.304747E-6*T**3<NL> +36699805*T**(-1);  4000.00 N !
+FUNCTION SGTE_CBCC_A12_ELEM_TI    298.15<NL>  -3457.721+133.615208*T-23.9933*T*LN(T)-4.777975E-3*T**2+0.106716E-6*T**3<NL> +72636*T**(-1);   900.00 Y<NL>  -3209.615+132.988068*T-23.9887*T*LN(T)-4.2033E-3*T**2-0.090876E-6*T**3<NL> +42680*T**(-1);  1155.00 Y<NL>  5511.037+66.976538*T-14.9466*T*LN(T)-8.1465E-3*T**2+0.202715E-6*T**3<NL> -1477660*T**(-1);  1941.00 Y<NL>  -119924.586+638.806871*T-87.2182461*T*LN(T)+8.204849E-3*T**2-0.304747E-6*T**3<NL> +36699805*T**(-1);  4000.00 N !
+FUNCTION SGTE_CUB_A13_ELEM_TI    298.15<NL>  -528.721+133.615208*T-23.9933*T*LN(T)-4.777975E-3*T**2+0.106716E-6*T**3<NL> +72636*T**(-1);   900.00 Y<NL>  -280.615+132.988068*T-23.9887*T*LN(T)-4.2033E-3*T**2-0.090876E-6*T**3<NL> +42680*T**(-1);  1155.00 Y<NL>  8440.037+66.976538*T-14.9466*T*LN(T)-8.1465E-3*T**2+0.202715E-6*T**3<NL> -1477660*T**(-1);  1941.00 Y<NL>  -116995.586+638.806871*T-87.2182461*T*LN(T)+8.204849E-3*T**2-0.304747E-6*T**3<NL> +36699805*T**(-1);  4000.00 N !
+FUNCTION SGTE_DIAMOND_A4_ELEM_TI    298.15<NL>  16940.079+133.615208*T-23.9933*T*LN(T)-4.777975E-3*T**2+0.106716E-6*T**3<NL> +72636*T**(-1);   900.00 Y<NL>  17188.185+132.988068*T-23.9887*T*LN(T)-4.2033E-3*T**2-0.090876E-6*T**3<NL> +42680*T**(-1);  1155.00 Y<NL>  25908.837+66.976538*T-14.9466*T*LN(T)-8.1465E-3*T**2+0.202715E-6*T**3<NL> -1477660*T**(-1);  1941.00 Y<NL>  -99526.786+638.806871*T-87.2182461*T*LN(T)+8.204849E-3*T**2-0.304747E-6*T**3<NL> +36699805*T**(-1);  4000.00 N !
+FUNCTION SGTE_BCT_A5_ELEM_TI    298.15<NL>  -3457.721+133.615208*T-23.9933*T*LN(T)-4.777975E-3*T**2+0.106716E-6*T**3<NL> +72636*T**(-1);   900.00 Y<NL>  -3209.615+132.988068*T-23.9887*T*LN(T)-4.2033E-3*T**2-0.090876E-6*T**3<NL> +42680*T**(-1);  1155.00 Y<NL>  5511.037+66.976538*T-14.9466*T*LN(T)-8.1465E-3*T**2+0.202715E-6*T**3<NL> -1477660*T**(-1);  1941.00 Y<NL>  -119924.586+638.806871*T-87.2182461*T*LN(T)+8.204849E-3*T**2-0.304747E-6*T**3<NL> +36699805*T**(-1);  3000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_TL    200.00<NL>  -8104.038+107.140405*T-25.2274*T*LN(T)-3.3063E-3*T**2-0.121807E-6*T**3<NL> +42058*T**(-1);   577.00 Y<NL>  -15406.859+196.771926*T-38.4130658*T*LN(T)+5.228106E-3*T**2-0.519136E-6*T**3<NL> +729665*T**(-1);  1800.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_TL    200.00<NL>  -9194.493+150.019517*T-33.0508*T*LN(T)+17.2318E-3*T**2-10.115933E-6*T**3<NL> +82153*T**(-1);   577.00 Y<NL>  -41836.403+482.633817*T-79.2926704*T*LN(T)+26.042993E-3*T**2-2.359101E-6*T**3<NL> +3507810*T**(-1);  1800.00 N !
+FUNCTION SGTE_LIQUID_ELEM_TL    200.00<NL>  -946.623+0.755649*T-7.44455*T*LN(T)-44.350292E-3*T**2+14.248046E-6*T**3<NL> -54228*T**(-1);   577.00 Y<NL>  -614.74+98.472609*T-25.8437*T*LN(T)-0.83662E-3*T**2+0.000009E-6*T**3<NL> -612570*T**(-1);  1800.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_TL    200.00<NL>  -7794.038+107.140405*T-25.2274*T*LN(T)-3.3063E-3*T**2-0.121807E-6*T**3<NL> +42058*T**(-1);   577.00 Y<NL>  -15096.859+196.771926*T-38.4130658*T*LN(T)+5.228106E-3*T**2-0.519136E-6*T**3<NL> +729665*T**(-1);  1800.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_TM    298.15<NL>  -10016.715+151.037648*T-34.3664974*T*LN(T)+12.110965E-3*T**2-3.831156E-6*T**3<NL> +95982*T**(-1);   700.00 Y<NL>  -14701.965+147.957496*T-32.1951269*T*LN(T)+0.444753E-3*T**2-0.396694E-6*T**3<NL> +1091664*T**(-1);  1600.00 Y<NL> -8669.227+97.98144*T-25.1816969*T*LN(T)-3.384563E-3*T**2;  1818.00 Y<NL>  727125.608-4147.400632*T+534.082763*T*LN(T)-190.93039E-3*T**2<NL> +11.689185E-6*T**3-180382220*T**(-1);  2300.00 N !
+FUNCTION SGTE_LIQUID_ELEM_TM    298.15<NL>  3182.534+144.479977*T-34.3664974*T*LN(T)+12.110965E-3*T**2-3.831156E-6*T**3<NL> +95982*T**(-1);   600.00 Y<NL>  22640.028-126.738485*T+6.8744933*T*LN(T)-25.487085E-3*T**2+2.288172E-6*T**3<NL> -1585412*T**(-1);  1818.00 Y<NL> -10090.305+214.184413*T-41.37976*T*LN(T);  2300.00 N !
+FUNCTION SGTE_ORTHORHOMBIC_A20_ELEM_U    298.15<NL>  -8407.734+130.955151*T-26.9182*T*LN(T)+1.25156E-3*T**2-4.42605E-6*T**3<NL> +38568*T**(-1);   955.00 Y<NL> -22521.8+292.121093*T-48.66*T*LN(T);  3000.00 N !
+FUNCTION SGTE_TETRAGONAL_U_ELEM_U    298.15<NL>  -5156.136+106.976316*T-22.841*T*LN(T)-10.84475E-3*T**2+0.027889E-6*T**3<NL> +81944*T**(-1);   941.50 Y<NL> -14327.309+244.16802*T-42.9278*T*LN(T);  3000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_U    298.15<NL>  -752.767+131.5381*T-27.5152*T*LN(T)-8.35595E-3*T**2+0.967907E-6*T**3<NL> +204611*T**(-1);  1049.00 Y<NL> -4698.365+202.685635*T-38.2836*T*LN(T);  3000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_U    298.15<NL>  3947.766+120.631251*T-26.9182*T*LN(T)+1.25156E-3*T**2-4.42605E-6*T**3<NL> +38568*T**(-1);   955.00 Y<NL> -10166.3+281.797193*T-48.66*T*LN(T);  3000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_U    298.15<NL>  -3407.734+130.955151*T-26.9182*T*LN(T)+1.25156E-3*T**2-4.42605E-6*T**3<NL> +38568*T**(-1);   955.00 Y<NL> -17521.8+292.121093*T-48.66*T*LN(T);  3000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_U   298.15<NL>  +4247.233+131.5301*T<NL> -27.5152*T*LN(T)-.00835595*T**2+9.67907E-07*T**3+204611*T**(-1);  <NL> 1049.00 Y<NL> +301.635+202.677635*T-38.2836*T*LN(T);  2500.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_V    298.15<NL>  -7930.43+133.346053*T-24.134*T*LN(T)-3.098E-3*T**2+0.12175E-6*T**3<NL> +69460*T**(-1);   790.00 Y<NL> -7967.842+143.291093*T-25.9*T*LN(T)+0.0625E-3*T**2-0.68E-6*T**3;  2183.00 Y<NL> -41689.864+321.140783*T-47.43*T*LN(T)+644.389E29*T**(-9);  4000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_V    298.15<NL>  12833.687+123.890501*T-24.134*T*LN(T)-3.098E-3*T**2+0.12175E-6*T**3<NL> +69460*T**(-1)-519.136E-24*T**7;   790.00 Y<NL>  12796.275+133.835541*T-25.9*T*LN(T)+0.0625E-3*T**2-0.68E-6*T**3<NL> -519.136E-24*T**7;  2183.00 Y<NL> -19617.51+311.055983*T-47.43*T*LN(T);  4000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_V    298.15<NL> -430.43+135.046053*T-24.134*T*LN(T)-3.098E-3*T**2+0.12175E-6*T**3+69460*T**(-1);<NL>   790.00 Y<NL> -467.842+144.991093*T-25.9*T*LN(T)+0.0625E-3*T**2-0.68E-6*T**3;  2183.00 Y<NL> -34189.864+322.840783*T-47.43*T*LN(T)+644.389E29*T**(-9);  4000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_V    298.15<NL>  -3930.43+135.746053*T-24.134*T*LN(T)-3.098E-3*T**2+0.12175E-6*T**3<NL> +69460*T**(-1);   790.00 Y<NL> -3967.842+145.691093*T-25.9*T*LN(T)+0.0625E-3*T**2-0.68E-6*T**3;  2183.00 Y<NL> -37689.864+323.540783*T-47.43*T*LN(T)+644.389E29*T**(-9);  4000.00 N !
+FUNCTION SGTE_CBCC_A12_ELEM_V    298.15<NL> 1069.57+133.346053*T-24.134*T*LN(T)-3.098E-3*T**2+0.12175E-6*T**3+69460*T**(-1);<NL>   790.00 Y<NL> 1032.158+143.291093*T-25.9*T*LN(T)+0.0625E-3*T**2-0.68E-6*T**3;  2183.00 Y<NL> -32689.864+321.140783*T-47.43*T*LN(T)+644.389E29*T**(-9);  4000.00 N !
+FUNCTION SGTE_CUB_A13_ELEM_V    298.15<NL> 2069.57+133.346053*T-24.134*T*LN(T)-3.098E-3*T**2+0.12175E-6*T**3+69460*T**(-1);<NL>   790.00 Y<NL> 2032.158+143.291093*T-25.9*T*LN(T)+0.0625E-3*T**2-0.68E-6*T**3;  2183.00 Y<NL> -31689.864+321.140783*T-47.43*T*LN(T)+644.389E29*T**(-9);  4000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_W    298.15<NL>  -7646.311+130.4*T-24.1*T*LN(T)-1.936E-3*T**2+0.207E-6*T**3+44500*T**(-1)<NL> -0.0533E-9*T**4;  3695.00 Y<NL> -82868.801+389.362335*T-54*T*LN(T)+1528.621E30*T**(-9);  6000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_W    298.15<NL>  44514.273+116.29001*T-24.1*T*LN(T)-1.936E-3*T**2+0.207E-6*T**3+44500*T**(-1)<NL> -0.0533E-9*T**4-2713.468E-27*T**7;  3695.00 Y<NL> -30436.051+375.175*T-54*T*LN(T);  6000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_W    298.15<NL>  11653.689+131.03*T-24.1*T*LN(T)-1.936E-3*T**2+0.207E-6*T**3+44500*T**(-1)<NL> -0.0533E-9*T**4;  3695.00 Y<NL> -63568.801+389.992335*T-54*T*LN(T)+1528.621E30*T**(-9);  6000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_W    298.15<NL>  7103.689+130.4*T-24.1*T*LN(T)-1.936E-3*T**2+0.207E-6*T**3+44500*T**(-1)<NL> -0.0533E-9*T**4;  3695.00 Y<NL> -68118.801+389.362335*T-54*T*LN(T)+1528.621E30*T**(-9);  6000.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_Y  100<NL> -8011.09379+128.572856*T-25.6656992*T*LN(T)<NL>          -1.75716414E-3*T**2-4.17561786E-7*T**3+26911.509*T**(-1); 1000 Y<NL>     -7179.74574+114.497104*T-23.4941827*T*LN(T)-3.8211802E-3*T**2<NL>          -8.2534534E-8*T**3; 1795.15 Y<NL>     -67480.7761+382.124727*T-56.9527111*T*LN(T)+2.31774379E-3*T**2<NL>          -7.22513088E-8*T**3+18077162.6*T**(-1); 3700 N !
+FUNCTION SGTE_BCC_A2_ELEM_Y  100<NL> -833.658863+123.667346*T-25.5832578*T*LN(T)<NL>          -2.37175965E-3*T**2+9.10372497E-9*T**3+27340.0687*T**(-1); 1000 Y<NL>     -1297.79829+134.528352*T-27.30384768*T*LN(T)-5.41757644E-4*T**2<NL>          -3.05012175E-7*T**3; 1795.15 Y<NL>     15389.4975+0.981325399*T-8.88296647*T*LN(T)-9.04576576E-3*T**2<NL>          +4.02944768E-7*T**3-2542575.96*T**(-1); 3700 N !
+FUNCTION SGTE_LIQUID_ELEM_Y  100<NL> 2098.50738+119.418730*T-24.6467508*T*LN(T)<NL>          -3.47023463E-3*T**2-8.12981167E-7*T**3+23713.7332*T**(-1); 1000 Y<NL>     7386.44846+19.4520171*T-9.06816270*T*LN(T)-1.89533369E-2*T**2<NL>          +1.75953270E-6*T**3; 1795.15 Y<NL>     -12976.5957+257.400783*T-43.0952000*T*LN(T); 3700 N !
+FUNCTION SGTE_FCC_A1_ELEM_Y  100<NL> -2011.09379+128.572856*T-25.6656992*T*LN(T)<NL>          -1.75716414E-3*T**2-4.17561786E-7*T**3+26911.509*T**(-1); 1000 Y<NL>     -1179.74574+114.497104*T-23.4941827*T*LN(T)-3.8211802E-3*T**2<NL>          -8.2534534E-8*T**3; 1795.15 Y<NL>     -61480.7761+382.124727*T-56.9527111*T*LN(T)+2.31774379E-3*T**2<NL>          -7.22513088E-8*T**3+18077162.6*T**(-1); 3700 N !
+FUNCTION SGTE_FCC_A1_ELEM_YB    298.15<NL> -9370.941+189.327664*T-40.0791*T*LN(T)+42.27115E-3*T**2-22.242E-6*T**3;<NL>   553.00 Y<NL> -8192.154+121.065655*T-26.7591*T*LN(T)-2.56065E-3*T**2;  1033.00 Y<NL>  16034.89-89.478241*T+2.7623966*T*LN(T)-17.961331E-3*T**2+1.421719E-6*T**3<NL> -3631462*T**(-1);  2000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_YB    298.15<NL>  -965.99-21.293677*T-3.8534432*T*LN(T)-30.009694E-3*T**2+4.743871E-6*T**3<NL> -334650*T**(-1);  1033.00 Y<NL> -13368.113+188.313864*T-36.1079*T*LN(T);  1097.00 Y<NL>  -3911.847+113.174165*T-25.7402233*T*LN(T)-4.743348E-3*T**2+0.363044E-6*T**3<NL> -1553668*T**(-1);  2000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_YB    298.15<NL>  7030.788-40.615571*T-1.8061816*T*LN(T)-32.50938E-3*T**2+5.136665E-6*T**3<NL> -370554*T**(-1);  1033.00 Y<NL> -6445.835+186.690398*T-36.7774*T*LN(T);  2000.00 N !
+FUNCTION SGTE_HCP_ZN_ELEM_ZN    298.15<NL> -7285.787+118.470069*T-23.701314*T*LN(T)-1.712034E-3*T**2-1.264963E-6*T**3;<NL>   692.68 Y<NL> -11070.559+172.34566*T-31.38*T*LN(T)+470.514E24*T**(-9);  1700.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_ZN    298.15<NL> -4315.967+116.900389*T-23.701314*T*LN(T)-1.712034E-3*T**2-1.264963E-6*T**3;<NL>   692.68 Y<NL> -8100.739+170.77598*T-31.38*T*LN(T)+470.514E24*T**(-9);  1700.00 N !
+FUNCTION SGTE_LIQUID_ELEM_ZN    298.15<NL>  -128.574+108.177079*T-23.701314*T*LN(T)-1.712034E-3*T**2-1.264963E-6*T**3<NL> -358.958E-21*T**7;   692.68 Y<NL> -3620.391+161.608594*T-31.38*T*LN(T);  1700.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_ZN    298.15<NL> -4315.967+116.900389*T-23.701314*T*LN(T)-1.712034E-3*T**2-1.264963E-6*T**3;<NL>   692.68 Y<NL> -8100.739+170.77598*T-31.38*T*LN(T)+470.514E24*T**(-9);  1700.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_ZN    298.15<NL> -4398.827+115.959669*T-23.701314*T*LN(T)-1.712034E-3*T**2-1.264963E-6*T**3;<NL>   692.68 Y<NL> -8183.599+169.83526*T-31.38*T*LN(T)+470.514E24*T**(-9);  1700.00 N !
+FUNCTION SGTE_BCT_A5_ELEM_ZN    298.15<NL> -4398.827+115.959669*T-23.701314*T*LN(T)-1.712034E-3*T**2-1.264963E-6*T**3;<NL>   692.68 Y<NL> -8183.599+169.83526*T-31.38*T*LN(T)+470.514E24*T**(-9);  1700.00 N !
+FUNCTION SGTE_DIAMOND_A4_ELEM_ZN    298.15<NL> -7285.787+148.470069*T-23.701314*T*LN(T)-1.712034E-3*T**2-1.264963E-6*T**3;<NL>   692.68 Y<NL> -11070.559+202.34566*T-31.38*T*LN(T)+470.514E24*T**(-9);  1700.00 N !
+FUNCTION SGTE_RHOMBOHEDRAL_A7_ELEM_ZN    298.15<NL>  -4985.787+129.970069*T-23.701314*T*LN(T)-1.712034E-3*T**2-1.264963E-6*T**3;<NL>   692.68 Y<NL>  -8770.559+183.84566*T-31.38*T*LN(T)+470.514E24*T**(-9);  1700.00 N !
+PARAMETER  G(TETRAGONAL_A6,ELEM_ZN;0)   298.15<NL> -3101.787+118.470069*T-23.701314*T*LN(T)-1.712034E-3*T**2-1.264963E-6*T**3;<NL>   692.68 Y<NL> -6886.559+172.34566*T-31.38*T*LN(T)+470.514E24*T**(-9);  1700.00 N !
+FUNCTION SGTE_CUB_A13_ELEM_ZN    298.15<NL> -5285.787+118.470069*T-23.701314*T*LN(T)-1.712034E-3*T**2-1.264963E-6*T**3;<NL>   692.68 Y<NL> -9070.559+172.34566*T-31.38*T*LN(T)+470.514E24*T**(-9);  1700.00 N !
+FUNCTION SGTE_CBCC_A12_ELEM_ZN    298.15<NL> -5285.787+118.470069*T-23.701314*T*LN(T)-1.712034E-3*T**2-1.264963E-6*T**3;<NL>   692.68 Y<NL> -9070.559+172.34566*T-31.38*T*LN(T)+470.514E24*T**(-9);  1700.00 N !
+FUNCTION SGTE_HCP_A3_ELEM_ZR    130.00<NL> -7827.595+125.64905*T-24.1618*T*LN(T)-4.37791E-3*T**2+34971*T**(-1);  2128.00 Y<NL> -26085.921+262.724183*T-42.144*T*LN(T)-1342.896E28*T**(-9);  6000.00 N !
+FUNCTION SGTE_BCC_A2_ELEM_ZR    298.15<NL>  -525.539+124.9457*T-25.607406*T*LN(T)-0.340084E-3*T**2-0.009729E-6*T**3<NL> +25233*T**(-1)-0.076143E-9*T**4;  2128.00 Y<NL> -30705.955+264.284163*T-42.144*T*LN(T)+1276.058E29*T**(-9);  6000.00 N !
+FUNCTION SGTE_OMEGA_ELEM_ZR    298.15<NL> -8878.082+144.432234*T-26.8556*T*LN(T)-2.799446E-3*T**2+38376*T**(-1);<NL>  2128.00 Y<NL> -29500.524+265.290858*T-42.144*T*LN(T)+717.445E29*T**(-9);  6000.00 N !
+FUNCTION SGTE_LIQUID_ELEM_ZR    298.15<NL>  10320.095+116.568238*T-24.1618*T*LN(T)-4.37791E-3*T**2+34971*T**(-1)<NL> +1627.5E-25*T**7;  2128.00 Y<NL> -8281.26+253.812609*T-42.144*T*LN(T);  6000.00 N !
+FUNCTION SGTE_FCC_A1_ELEM_ZR    298.15<NL> -227.595+124.74905*T-24.1618*T*LN(T)-4.37791E-3*T**2+34971*T**(-1);  2128.00 Y<NL> -18485.921+261.824183*T-42.144*T*LN(T)-1342.896E28*T**(-9);  6000.00 N !
+FUNCTION SGTE_CUB_A13_ELEM_ZR  298.15<NL> -296.395+125.64905*T-24.1618*T*LN(T)<NL> -4.37791E-3*T**2+34971*T**(-1);  2128.00 Y<NL> -18554.721+262.724183*T-42.144*T*LN(T)-1342.896E28*T**(-9);  6000.00 N !
+FUNCTION SGTE_CBCC_A12_ELEM_ZR  298.15<NL> -3225.395+125.64905*T<NL> -24.1618*T*LN(T)-4.37791E-3*T**2+34971*T**(-1);  2128.00 Y <NL> -21483.721+262.724183*T-42.144*T*LN(T)-1342.896E28*T**(-9);  6000.00 N !
+FUNCTION SGTE_ORTHORHOMBIC_A20_ELEM_ZR  298.15<NL>  +4474.461+124.9457*T<NL> -25.607406*T*LN(T)-3.40084E-04*T**2-9.729E-09*T**3+25233*T**(-1)<NL> -7.6143E-11*T**4;  2128.00 Y<NL> -25705.955+264.284163*T-42.144*T*LN(T);  2500.00 N !
+FUNCTION SGTE_TETRAGONAL_U_ELEM_ZR  298.15<NL> +4474.461+124.9457*T<NL> -25.607406*T*LN(T)-3.40084E-04*T**2-9.729E-09*T**3+25233*T**(-1)<NL> -7.6143E-11*T**4;  2128.00  Y<NL> -25705.955+264.284163*T-42.144*T*LN(T);  2500.00 N !
diff --git a/data/sgte_phases.tdb b/data/sgte_phases.tdb
new file mode 100644
index 0000000..1bb8cae
--- /dev/null
+++ b/data/sgte_phases.tdb
@@ -0,0 +1,33 @@
+PHASE ALPHA_PU I 1 1 !
+PHASE BCT_A5 I 1 1 !
+PHASE BETA_PU I 1 1 !
+PHASE BETA_RHOMBO_B I 1 1 !
+PHASE CBCC_A12 I 2 1 1 !
+PHASE CUB_A13 I 2 1 1 !
+PHASE BCC_A2 I 2 1 3 !
+PHASE BCT_AA I 1 1 !
+PHASE DHCP I 1 1 !
+PHASE DIAMOND_A4 I 1 1 !
+PHASE FCC_A1 I 2 1 1 !
+PHASE GAMMA_PU I 1 1 !
+PHASE GAS % 1 1 !
+PHASE GRAPHITE I 1 1 !
+PHASE HCP_A3 I 2 1 .5 !
+PHASE HCP_ZN % 2 1 .5 !
+PHASE HEXAGONAL_A8 I 1 1 !
+PHASE LIQUID I 1 1 !
+PHASE MONOCLINIC I 1 1 !
+PHASE OMEGA I 1 1 !
+PHASE ORTHORHOMBIC_GA I 1 1 !
+PHASE ORTHORHOMBIC_S I 1 1 !
+PHASE ORTHORHOMBIC_A20 I 1 1 !
+PHASE ORTHO_AC I 1 1 !
+PHASE RED_P I 1 1 !
+PHASE RHOMB_C19 I 1 1 !
+PHASE RHOMBOHEDRAL_A7 I 1 1 !
+PHASE RHOMBO_A10 I 1 1 !
+PHASE TETRAGONAL_U I 1 1 !
+PHASE TETRAGONAL_A6 I 1 1 !
+PHASE TETRAG_AD I 1 1 !
+PHASE TET_ALPHA1 I 1 1 !
+PHASE WHITE_P I 1 1 !
diff --git a/data/sgte_web.tdb b/data/sgte_web.tdb
new file mode 100644
index 0000000..ffe863a
--- /dev/null
+++ b/data/sgte_web.tdb
@@ -0,0 +1,3080 @@
+$ Version 4.4 of Unary database - 20 July 2001
+
+$TITLE=SGTE Unary Database version v4.4 - 20 July 2001
+
+$ General changes since version 3.0:
+
+$ Revised data for Ag CUB_A13
+$ New data for        BCT_A5
+$ New data for     Al HCP_ZN
+$ New data for     As RED_P
+$ New data for     B  BCC_A2
+$ Revised data for    GRAPHITE
+$ New data for     Bi BIIN_EPSILON
+$ New data for     Cd RHOMBO_A10, BCT_A5
+$ New data for     Ce HCP_A3, DHCP
+$ New data for     Cr HCP_ZN
+$ New data for     Cu HCP_ZN
+$ Revised data for    HCP_A3
+$ New data for     Er BCC_A2
+$ New data for     Fe ORTHORHOMBIC_A20, TETRAGONAL_U
+$ Revised data        FCC_A1, HCP_A3
+$ New data for     Gd FCC_A1
+$ New data for     Ge RHOMBOHEDRAL_A7, BCT_A5
+$ New data for     Hg TETRAGONAL_A6, HCP_A3
+$ Revised data for Ho BCC_A2, LIQUID
+$ New data for     In BCT_A5, RHOMBOHEDRAL_A7, BIIN_EPSILON, HCP_ZN
+$ Revised data for    FCC_A1, TET_ALPHA1
+$ New data for     Mg HCP_ZN
+$ Revised data for Mn CBCC_A12, CUB_A13, FCC_A1, BCC_A2, LIQUID, HCP_A3
+$ Remove              LAVES_C14
+$ New data for     Nd HCP_A3
+$ Revised data for Os BCC_A2
+$ New data for     P  RHOMBOHEDRAL_A7
+$ Revised data for Pb RHOMBOHEDRAL_A7, TETRAGONAL_A6, TET_ALPHA1
+$ Revised data for Re BCC_A2
+$ Revised data for Ru BCC_A2
+$ Revised data for S  ORTHORHOMBIC_S, MONOCLINIC, LIQUID
+$ New data for     Sc DHCP, FCC_A1
+$ New data for     Si HCP_ZN
+$ New data for     Sm HCP_A3
+$ Phase name change   RHOMB to RHOMB_C19
+$ New data for     Sn TETRAGONAL_A6, HCP_ZN, CBCC_A12, CUB_A13
+$ Revised data for    HCP_A3
+$ Revised data for Th FCC_A1, BCC_A2, LIQUID
+$ New data for     U  FCC_A1, HCP_A3
+$ New data for     Y  FCC_A1
+$ New data for     Zn RHOMBOHEDRAL_A7, HCP_ZN, CBCC_A12, CUB_A13
+$ Revised data for    HCP_A3, TETRAGONAL_A6
+$ New data for     Zr CUB_A13, CBCC_A12, ORTHORHOMBIC_A20, TETRAGONAL_U
+
+PHASE ALPHA_PU I 1 1 !
+PHASE BCT_A5 I 1 1 !
+PHASE BETA_PU I 1 1 !
+PHASE BETA_RHOMBO_B I 1 1 !
+PHASE CBCC_A12 I 2 1 1 !
+PHASE CUB_A13 I 2 1 1 !
+PHASE BCC_A2 I 2 1 3 !
+PHASE BCT_AA I 1 1 !
+PHASE DHCP I 1 1 !
+PHASE DIAMOND_A4 I 1 1 !
+PHASE FCC_A1 I 2 1 1 !
+PHASE GAMMA_PU I 1 1 !
+PHASE GAS % 1 1 !
+PHASE GRAPHITE I 1 1 !
+PHASE HCP_A3 I 2 1 .5 !
+PHASE HCP_ZN % 2 1 .5 !
+PHASE HEXAGONAL_A8 I 1 1 !
+PHASE LIQUID I 1 1 !
+PHASE MONOCLINIC I 1 1 !
+PHASE OMEGA I 1 1 !
+PHASE ORTHORHOMBIC_GA I 1 1 !
+PHASE ORTHORHOMBIC_S I 1 1 !
+PHASE ORTHORHOMBIC_A20 I 1 1 !
+PHASE ORTHO_AC I 1 1 !
+PHASE RED_P I 1 1 !
+PHASE RHOMB_C19 I 1 1 !
+PHASE RHOMBOHEDRAL_A7 I 1 1 !
+PHASE RHOMBO_A10 I 1 1 !
+PHASE TETRAGONAL_U I 1 1 !
+PHASE TETRAGONAL_A6 I 1 1 !
+PHASE TETRAG_AD I 1 1 !
+PHASE TET_ALPHA1 I 1 1 !
+PHASE WHITE_P I 1 1 !
+ 
+$ Ag
+$ -------------------------------------
+PARAMETER G(FCC_A1,AG:VA;0)   298.15
+ -7209.512+118.202013*T-23.8463314*T*LN(T)-1.790585E-3*T**2-0.398587E-6*T**3
+-12011*T**(-1);  1234.93 Y
+-15095.252+190.266404*T-33.472*T*LN(T)+1411.773E26*T**(-9);  3000.00 N !
+ 
+PARAMETER G(HCP_A3,AG:VA;0)   298.15
+ -6909.512+118.502013*T-23.8463314*T*LN(T)-1.790585E-3*T**2-0.398587E-6*T**3
+-12011*T**(-1);  1234.93 Y
+-14795.252+190.566404*T-33.472*T*LN(T)+1411.773E26*T**(-9);  3000.00 N !
+ 
+PARAMETER G(BCC_A2,AG:VA;0)   298.15
+ -3809.512+117.152013*T-23.8463314*T*LN(T)-1.790585E-3*T**2-0.398587E-6*T**3
+-12011*T**(-1);  1234.93 Y
+-11695.252+189.216404*T-33.472*T*LN(T)+1411.773E26*T**(-9);  3000.00 N !
+ 
+PARAMETER G(LIQUID,AG;0)   298.15
+ 3815.564+109.310993*T-23.8463314*T*LN(T)-1.790585E-3*T**2-0.398587E-6*T**3
+-12011*T**(-1)-1033.905E-23*T**7;  1234.93 Y
+-3587.111+180.964656*T-33.472*T*LN(T);  3000.00 N !
+
+$ Source of data: Assessment of the Ag-Al system
+$ S S Lim, P L Rossiter and J W Tibballs; CALPHAD, 1995, 19(2),
+$ 131-142. "Assessment of the Al-Ag binary phase diagram"
+PARAMETER  G(CUB_A13,AG:VA;0)   298.15
+  -3809.512+117.152013*T-23.8463314*T*LN(T)-1.790585E-3*T**2-0.398587E-6*T**3
+ -12011*T**(-1);  1234.93 Y
+ -11695.252+189.216404*T-33.472*T*LN(T)+1411.773E26*T**(-9);  3000.00 N !
+
+$ Oh, Shim, Lee and Lee
+$ J. Alloys Compounds, 1996, 238, 155-66
+$ A thermodynamic study on the Ag-Sb-Sn system
+PARAMETER G(BCT_A5,AG;0)   298.15
+ -3025.412+118.202013*T-23.8463314*T*LN(T)-1.790585E-3*T**2-0.398587E-6*T**3
+-12011*T**(-1);  1234.93 Y
+-10911.152+190.266404*T-33.472*T*LN(T)+1411.773E26*T**(-9);  3000.00 N !
+$ -------------------------------------
+ 
+$ Al
+$ -------------------------------------
+PARAMETER G(FCC_A1,AL:VA;0)   298.15
+ -7976.15+137.093038*T-24.3671976*T*LN(T)-1.884662E-3*T**2-0.877664E-6*T**3
++74092*T**(-1);   700.00 Y
+ -11276.24+223.048446*T-38.5844296*T*LN(T)+18.531982E-3*T**2-5.764227E-6*T**3
++74092*T**(-1);   933.47 Y
+-11278.378+188.684153*T-31.748192*T*LN(T)-1230.524E25*T**(-9);  2900.00 N !
+ 
+PARAMETER G(HCP_A3,AL:VA;0)   298.15
+ -2495.15+135.293038*T-24.3671976*T*LN(T)-1.884662E-3*T**2-0.877664E-6*T**3
++74092*T**(-1);   700.00 Y
+ -5795.24+221.248446*T-38.5844296*T*LN(T)+18.531982E-3*T**2-5.764227E-6*T**3
++74092*T**(-1);   933.47 Y
+-5797.378+186.884153*T-31.748192*T*LN(T)-1230.524E25*T**(-9);  2900.00 N !
+ 
+$ Introduced for version 4.1 of database
+PARAMETER G(HCP_ZN,AL:VA;0)   298.15
+ -2495.15+135.293038*T-24.3671976*T*LN(T)-1.884662E-3*T**2-0.877664E-6*T**3
++74092*T**(-1);   700.00 Y
+ -5795.24+221.248446*T-38.5844296*T*LN(T)+18.531982E-3*T**2-5.764227E-6*T**3
++74092*T**(-1);   933.47 Y
+-5797.378+186.884153*T-31.748192*T*LN(T)-1230.524E25*T**(-9);  2900.00 N !
+ 
+PARAMETER G(CBCC_A12,AL:VA;0)   298.15
+ 2107.25+132.280038*T-24.3671976*T*LN(T)-1.884662E-3*T**2-0.877664E-6*T**3
++74092*T**(-1);   700.00 Y
+ -1192.84+218.235446*T-38.5844296*T*LN(T)+18.531982E-3*T**2-5.764227E-6*T**3
++74092*T**(-1);   933.47 Y
+-1194.978+183.871153*T-31.748192*T*LN(T)-1230.524E25*T**(-9);  2900.00 N !
+ 
+PARAMETER G(BCC_A2,AL:VA;0)   298.15
+ 2106.85+132.280038*T-24.3671976*T*LN(T)-1.884662E-3*T**2-0.877664E-6*T**3
++74092*T**(-1);   700.00 Y
+ -1193.24+218.235446*T-38.5844296*T*LN(T)+18.531982E-3*T**2-5.764227E-6*T**3
++74092*T**(-1);   933.47 Y
+-1195.378+183.871153*T-31.748192*T*LN(T)-1230.524E25*T**(-9);  2900.00 N !
+ 
+PARAMETER G(CUB_A13,AL:VA;0)   298.15
+ 2944.29+132.281438*T-24.3671976*T*LN(T)-1.884662E-3*T**2-0.877664E-6*T**3
++74092*T**(-1);   700.00 Y
+ -355.8+218.236846*T-38.5844296*T*LN(T)+18.531982E-3*T**2-5.764227E-6*T**3
++74092*T**(-1);   933.47 Y
+-357.938+183.872553*T-31.748192*T*LN(T)-1230.524E25*T**(-9);  2900.00 N !
+ 
+PARAMETER G(LIQUID,AL;0)   298.15
+ 3028.879+125.251171*T-24.3671976*T*LN(T)-1.884662E-3*T**2-0.877664E-6*T**3
++74092*T**(-1)+79.337E-21*T**7;   700.00 Y
+ -271.21+211.206579*T-38.5844296*T*LN(T)+18.531982E-3*T**2-5.764227E-6*T**3
++74092*T**(-1)+79.337E-21*T**7;   933.47 Y
+-795.996+177.430178*T-31.748192*T*LN(T);  2900.00 N !
+
+$ From COST507 database
+PARAMETER G(BCT_A5,AL;0)   298.15
+ 2106.85+132.280038*T-24.3671976*T*LN(T)-1.884662E-3*T**2-0.877664E-6*T**3
++74092*T**(-1);   700.00 Y
+ -1193.24+218.235446*T-38.5844296*T*LN(T)+18.531982E-3*T**2-5.764227E-6*T**3
++74092*T**(-1);   933.47 Y
+-1195.378+183.871153*T-31.748192*T*LN(T)-1230.524E25*T**(-9);  2900.00 N !
+ 
+$ From COST507 database
+PARAMETER G(DIAMOND_A4,AL;0)   298.15
+ -7976.15+167.093038*T-24.3671976*T*LN(T)-1.884662E-3*T**2-0.877664E-6*T**3
++74092*T**(-1);   700.00 Y
+ -11276.24+253.048446*T-38.5844296*T*LN(T)+18.531982E-3*T**2-5.764227E-6*T**3
++74092*T**(-1);   933.47 Y
+-11278.378+218.684153*T-31.748192*T*LN(T)-1230.524E25*T**(-9);  2900.00 N !
+$ -------------------------------------
+ 
+$ Am
+$ -------------------------------------
+PARAMETER G(DHCP,AM;0)   298.15
+ -6639.201+89.645685*T-21.1868*T*LN(T)-5.59955E-3*T**2-0.541038E-6*T**3
+-30424*T**(-1);  1329.00 Y
+-21702.938+241.107269*T-41.84*T*LN(T);  3000.00 N !
+ 
+PARAMETER G(FCC_A1,AM:VA;0)   298.15
+ -5224.899+99.204329*T-23.1377*T*LN(T)-2.94694E-3*T**2-0.664773E-6*T**3
+-18507*T**(-1);  1018.00 Y
+ -2935.853+73.800069*T-19.4406*T*LN(T)-5.418E-3*T**2-0.375233E-6*T**3
+-260435*T**(-1);  1548.70 Y
+-22179.593+241.353807*T-41.84*T*LN(T);  3000.00 N !
+ 
+PARAMETER G(BCC_A2,AM:VA;0)   298.15
+ -665.396+85.114354*T-21.1868*T*LN(T)-5.5995E-3*T**2-0.541033E-6*T**3
+-30424*T**(-1);   999.00 Y
+ -7800.332+63.93115*T-15.8832*T*LN(T)-19.0671E-3*T**2+2.291117E-6*T**3
++2287195*T**(-1);  1339.00 Y
+-13153.887+219.600832*T-39.748*T*LN(T);  1449.00 Y
+ 70352.138-326.394464*T+33.413*T*LN(T)-27.36485E-3*T**2+1.801717E-6*T**3
+-17379450*T**(-1);  2183.60 Y
+-16925.244+237.367028*T-41.84*T*LN(T);  3000.00 N !
+ 
+PARAMETER G(LIQUID,AM;0)   298.15
+ 13271.499+75.525185*T-21.1868*T*LN(T)-5.59955E-3*T**2-0.541038E-6*T**3
+-30424*T**(-1);  1329.00 Y
+-1792.238+226.986769*T-41.84*T*LN(T);  3000.00 N !
+$ -------------------------------------
+ 
+$ As
+$ -------------------------------------
+PARAMETER G(RHOMBOHEDRAL_A7,AS;0)   298.15
+-7270.447+122.211069*T-23.3144*T*LN(T)-2.71613E-3*T**2+11600*T**(-1);  1090.00 Y
+-10454.913+163.457433*T-29.216037*T*LN(T);  1200.00 N !
+ 
+PARAMETER G(LIQUID,AS;0)   298.15
+17172.453+99.78639*T-23.3144*T*LN(T)-2.71613E-3*T**2+11600*T**(-1);  1090.00 Y
+13987.987+141.032754*T-29.216037*T*LN(T);  1200.00 N !
+ 
+PARAMETER G(FCC_A1,AS:VA;0)   298.15
+17603.553+107.471069*T-23.3144*T*LN(T)-2.71613E-3*T**2+11600*T**(-1);  1090.00 Y
+14419.087+148.717433*T-29.216037*T*LN(T);  1200.00 N !
+ 
+PARAMETER G(BCC_A2,AS:VA;0)   298.15
+17603.553+106.111069*T-23.3144*T*LN(T)-2.71613E-3*T**2+11600*T**(-1);  1090.00 Y
+14419.087+147.357433*T-29.216037*T*LN(T);  1200.00 N !
+ 
+PARAMETER G(HCP_A3,AS:VA;0)   298.15
+17603.553+108.211069*T-23.3144*T*LN(T)-2.71613E-3*T**2+11600*T**(-1);  1090.00 Y
+14419.087+149.457433*T-29.216037*T*LN(T);  1200.00 N !
+
+PARAMETER G(RED_P,AS;0) 298.15 
+-1488.447+118.356409*T-23.3144*T*LN(T)-2.71613E-3*T**2+11600*T**(-1);  1090.00 Y
+-4672.913+159.602773*T-29.216037*T*LN(T);  1200.00 N !
+
+$ -------------------------------------
+ 
+$ Au
+$ -------------------------------------
+PARAMETER G(FCC_A1,AU:VA;0)   298.15
+ -6938.856+106.830098*T-22.75455*T*LN(T)-3.85924E-3*T**2+0.379625E-6*T**3
+-25097*T**(-1);   929.40 Y
+ -93586.481+1021.69543*T-155.7067449*T*LN(T)+87.56015E-3*T**2
+-11.518713E-6*T**3+10637210*T**(-1);  1337.33 Y
+ 314067.829-2016.378254*T+263.2522592*T*LN(T)-118.216828E-3*T**2
++8.923844E-6*T**3-67999832*T**(-1);  1735.80 Y
+-12133.783+165.272524*T-30.9616*T*LN(T);  3200.00 N !
+ 
+PARAMETER G(HCP_A3,AU:VA;0)   298.15
+ -6698.106+108.430098*T-22.75455*T*LN(T)-3.85924E-3*T**2+0.379625E-6*T**3
+-25097*T**(-1);   929.40 Y
+ -93345.731+1023.29543*T-155.7067449*T*LN(T)+87.56015E-3*T**2
+-11.518713E-6*T**3+10637210*T**(-1);  1337.33 Y
+ 314308.579-2014.778254*T+263.2522592*T*LN(T)-118.216828E-3*T**2
++8.923844E-6*T**3-67999832*T**(-1);  1735.80 Y
+-11893.033+166.872524*T-30.9616*T*LN(T);  3200.00 N !
+ 
+PARAMETER G(BCC_A2,AU:VA;0)   298.15
+ -2688.856+105.730098*T-22.75455*T*LN(T)-3.85924E-3*T**2+0.379625E-6*T**3
+-25097*T**(-1);   929.40 Y
+ -89336.481+1020.59543*T-155.7067449*T*LN(T)+87.56015E-3*T**2
+-11.518713E-6*T**3+10637210*T**(-1);  1337.33 Y
+ 318317.829-2017.478254*T+263.2522592*T*LN(T)-118.216828E-3*T**2
++8.923844E-6*T**3-67999832*T**(-1);  1735.80 Y
+-7883.783+164.172524*T-30.9616*T*LN(T);  3200.00 N !
+ 
+PARAMETER G(LIQUID,AU;0)   298.15
+ 5613.144+97.444232*T-22.75455*T*LN(T)-3.85924E-3*T**2+0.379625E-6*T**3
+-25097*T**(-1);   929.40 Y
+ -81034.481+1012.309564*T-155.7067449*T*LN(T)+87.56015E-3*T**2
+-11.518713E-6*T**3+10637210*T**(-1);  1337.33 Y
+ 326619.829-2025.76412*T+263.2522592*T*LN(T)-118.216828E-3*T**2
++8.923844E-6*T**3-67999832*T**(-1);  1735.80 Y
+418.217+155.886658*T-30.9616*T*LN(T);  3200.00 N !
+$ -------------------------------------
+ 
+$ B
+$ -------------------------------------
+PARAMETER G(BETA_RHOMBO_B,B;0)   298.15
+ -7735.284+107.111864*T-15.6641*T*LN(T)-6.864515E-3*T**2+0.618878E-6*T**3
++370843*T**(-1);  1100.00 Y
+ -16649.474+184.801744*T-26.6047*T*LN(T)-0.79809E-3*T**2-0.02556E-6*T**3
++1748270*T**(-1);  2348.00 Y
+ -36667.582+231.336244*T-31.5957527*T*LN(T)-1.59488E-3*T**2+0.134719E-6*T**3
++11205883*T**(-1);  3000.00 Y
+-21530.653+222.396264*T-31.4*T*LN(T);  6000.00 N !
+ 
+PARAMETER G(LIQUID,B;0)   298.15
+ 40723.275+86.843839*T-15.6641*T*LN(T)-6.864515E-3*T**2+0.618878E-6*T**3
++370843*T**(-1);   500.00 Y
+ 41119.703+82.101722*T-14.9827763*T*LN(T)-7.095669E-3*T**2+0.507347E-6*T**3
++335484*T**(-1);  2348.00 Y
+28842.012+200.94731*T-31.4*T*LN(T);  6000.00 N !
+
+$ From COST507 database
+PARAMETER G(FCC_A1,B:VA;0)   298.15
+ 35778.716+94.894864*T-15.6641*T*LN(T)-6.864515E-3*T**2+0.618878E-6*T**3
++370843*T**(-1);  1100.00 Y
+ 26864.526+172.584744*T-26.6047*T*LN(T)-0.79809E-3*T**2-0.02556E-6*T**3
++1748270*T**(-1);  2348.00 Y
+ 6846.418+219.119244*T-31.5957527*T*LN(T)-1.59488E-3*T**2+0.134719E-6*T**3
++11205883*T**(-1);  3000.00 Y
+21983.347+210.179264*T-31.4*T*LN(T);  6000.00 N !
+ 
+$ From COST507 database - add 10 to data to make unstable relative to
+$ BETA_RHOMBO_B
+PARAMETER G(DIAMOND_A4,B;0)   298.15
+ -7725.284+107.111864*T-15.6641*T*LN(T)-6.864515E-3*T**2+0.618878E-6*T**3
++370843*T**(-1);  1100.00 Y
+ -16639.474+184.801744*T-26.6047*T*LN(T)-0.79809E-3*T**2-0.02556E-6*T**3
++1748270*T**(-1);  2348.00 Y
+ -36657.582+231.336244*T-31.5957527*T*LN(T)-1.59488E-3*T**2+0.134719E-6*T**3
++11205883*T**(-1);  3000.00 Y
+-21520.653+222.396264*T-31.4*T*LN(T);  6000.00 N !
+ 
+$ From COST507 database
+PARAMETER G(HCP_A3,B:VA;0)   298.15
+ 42472.716+97.405864*T-15.6641*T*LN(T)-6.864515E-3*T**2+0.618878E-6*T**3
++370843*T**(-1);  1100.00 Y
+ 33558.526+175.095744*T-26.6047*T*LN(T)-0.79809E-3*T**2-0.02556E-6*T**3
++1748270*T**(-1);  2348.00 Y
+ 13540.418+221.630244*T-31.5957527*T*LN(T)-1.59488E-3*T**2+0.134719E-6*T**3
++11205883*T**(-1);  3000.00 Y
+28677.347+212.690264*T-31.4*T*LN(T);  6000.00 N !
+ 
+$ From COST507 Round 2 database
+PARAMETER G(GRAPHITE,B;0)   298.15
+ 2264.716+105.111864*T-15.6641*T*LN(T)-6.864515E-3*T**2+0.618878E-6*T**3
++370843*T**(-1);  1100.00 Y
+ -6649.474+182.801744*T-26.6047*T*LN(T)-0.79809E-3*T**2-0.02556E-6*T**3
++1748270*T**(-1);  2348.00 Y
+ -26667.582+229.336244*T-31.5957527*T*LN(T)-1.59488E-3*T**2+0.134719E-6*T**3
++11205883*T**(-1);  3000.00 Y
+-11530.653+220.396264*T-31.4*T*LN(T);  6000.00 N !
+
+$ Source of data: Hallemans, Wollants and Roos
+$ JPE 1995, 16(2), 137-149
+$ Thermodynamic assessment of the Fe-Nb-B phase diagram
+PARAMETER  G(BCC_A2,B:VA;0)   298.15
+  35778.716+94.894864*T-15.6641*T*LN(T)-6.864515E-3*T**2+0.618878E-6*T**3
+ +370843*T**(-1);  1100.00 Y
+  26864.526+172.584744*T-26.6047*T*LN(T)-0.79809E-3*T**2-0.02556E-6*T**3
+ +1748270*T**(-1);  2348.00 Y
+  6846.418+219.119244*T-31.5957527*T*LN(T)-1.59488E-3*T**2+0.134719E-6*T**3
+ +11205883*T**(-1);  3000.00 N !
+
+$ -------------------------------------
+ 
+$ Ba
+$ -------------------------------------
+PARAMETER G(BCC_A2,BA:VA;0)   298.15
+ -17685.226+233.78606*T-42.889*T*LN(T)-1.8314E-3*T**2-0.000095E-6*T**3
++705880*T**(-1);  1000.00 Y
+ -64873.614+608.188389*T-94.2824199*T*LN(T)+19.504772E-3*T**2-1.051353E-6*T**3
++8220192*T**(-1);  2995.00 Y
+8083.889+136.780042*T-32.2*T*LN(T);  4000.00 N !
+ 
+PARAMETER G(LIQUID,BA;0)   298.15
+ -9738.988+229.540143*T-43.4961089*T*LN(T)-2.346416E-3*T**2+0.991223E-6*T**3
++723016*T**(-1);  1000.00 Y
+ -7381.093+235.49642*T-45.103*T*LN(T)+2.154E-3*T**2+0.000027E-6*T**3
+-365*T**(-1);  2995.00 Y
+11940.282+132.212*T-32.2*T*LN(T);  4000.00 N !
+ 
+PARAMETER G(HCP_A3,BA:VA;0)   298.15
+ -15685.226+235.08606*T-42.889*T*LN(T)-1.8314E-3*T**2-0.000095E-6*T**3
++705880*T**(-1);  1000.00 Y
+ -62873.614+609.488389*T-94.2824199*T*LN(T)+19.504772E-3*T**2-1.051353E-6*T**3
++8220192*T**(-1);  2995.00 Y
+10083.889+138.080042*T-32.2*T*LN(T);  4000.00 N !
+ 
+PARAMETER G(FCC_A1,BA:VA;0)   298.15
+ -15885.226+234.38606*T-42.889*T*LN(T)-1.8314E-3*T**2-0.000095E-6*T**3
++705880*T**(-1);  1000.00 Y
+ -63073.614+608.788389*T-94.2824199*T*LN(T)+19.504772E-3*T**2-1.051353E-6*T**3
++8220192*T**(-1);  2995.00 Y
+9883.889+137.380042*T-32.2*T*LN(T);  4000.00 N !
+$ -------------------------------------
+ 
+$ Be
+$ -------------------------------------
+PARAMETER G(HCP_A3,BE:VA;0)   298.15
+ -8553.651+137.560219*T-21.204*T*LN(T)-2.84715E-3*T**2-0.160413E-6*T**3
++293690*T**(-1);  1527.00 Y
+ -121305.858+772.405844*T-103.9842999*T*LN(T)+21.078651E-3*T**2
+-1.119065E-6*T**3+27251743*T**(-1);  3000.00 N !
+ 
+PARAMETER G(BCC_A2,BE:VA;0)   298.15
+ -1076.057+109.411712*T-17.1727841*T*LN(T)-8.672487E-3*T**2+0.961427E-6*T**3
++242309*T**(-1);  1527.00 Y
+-6970.378+196.411689*T-30*T*LN(T);  1560.00 Y
+ -2609.973+178.131722*T-27.7823769*T*LN(T)-0.103629E-3*T**2-0.059331E-6*T**3
+-1250847*T**(-1);  3000.00 N !
+ 
+PARAMETER G(LIQUID,BE;0)   298.15
+ 7511.838+120.362788*T-20.0497038*T*LN(T)-4.821347E-3*T**2+0.415958E-6*T**3
++281044*T**(-1);  1560.00 Y
+ 5364.713+156.961141*T-25.486*T*LN(T)-1.0572E-3*T**2-0.001117E-6*T**3
++15920*T**(-1);  3000.00 N !
+ 
+PARAMETER G(FCC_A1,BE:VA;0)   298.15
+ -2204.651+136.475219*T-21.204*T*LN(T)-2.84715E-3*T**2-0.160413E-6*T**3
++293690*T**(-1);  1527.00 Y
+ -114956.858+771.320844*T-103.9842999*T*LN(T)+21.078651E-3*T**2
+-1.119065E-6*T**3+27251743*T**(-1);  3000.00 N !
+$ -------------------------------------
+ 
+$ Bi
+$ -------------------------------------
+PARAMETER G(RHOMBOHEDRAL_A7,BI;0)   298.15
+-7817.776+128.418925*T-28.4096529*T*LN(T)+12.338888E-3*T**2-8.381598E-6*T**3;
+  544.55 Y
+ 30208.022-393.650351*T+51.8556592*T*LN(T)-75.311163E-3*T**2+13.499885E-6*T**3
+-3616168*T**(-1)+166.145E23*T**(-9);   800.00 Y
+ -11045.664+182.548971*T-35.9824*T*LN(T)+7.4266E-3*T**2-1.046E-6*T**3
++166.145E23*T**(-9);  1200.00 Y
+-7581.312+124.77144*T-27.196*T*LN(T)+166.145E23*T**(-9);  3000.00 N !
+ 
+PARAMETER G(LIQUID,BI;0)   298.15
+ 3428.29+107.782416*T-28.4096529*T*LN(T)+12.338888E-3*T**2-8.381598E-6*T**3
+-59.549E-20*T**7;   544.55 Y
+ 41544.282-414.460769*T+51.8556592*T*LN(T)-75.311163E-3*T**2+13.499885E-6*T**3
+-3616168*T**(-1);   800.00 Y
+290.595+161.738553*T-35.9824*T*LN(T)+7.4266E-3*T**2-1.046E-6*T**3;  1200.00 Y
+3754.947+103.961021*T-27.196*T*LN(T);  3000.00 N !
+ 
+PARAMETER G(TETRAGONAL_A6,BI;0)   298.15
+-3633.706+128.418925*T-28.4096529*T*LN(T)+12.338888E-3*T**2-8.381598E-6*T**3;
+  544.55 Y
+ 34392.092-393.650351*T+51.8556592*T*LN(T)-75.311163E-3*T**2+13.499885E-6*T**3
+-3616168*T**(-1)+166.145E23*T**(-9);   800.00 Y
+ -6861.594+182.548971*T-35.9824*T*LN(T)+7.4266E-3*T**2-1.046E-6*T**3
++166.145E23*T**(-9);  1200.00 Y
+-3397.242+124.77144*T-27.196*T*LN(T)+166.145E23*T**(-9);  3000.00 N !
+ 
+PARAMETER G(BCT_A5,BI;0)   298.15
+-3633.706+128.418925*T-28.4096529*T*LN(T)+12.338888E-3*T**2-8.381598E-6*T**3;
+  544.55 Y
+ 34392.092-393.650351*T+51.8556592*T*LN(T)-75.311163E-3*T**2+13.499885E-6*T**3
+-3616168*T**(-1)+166.145E23*T**(-9);   800.00 Y
+ -6861.594+182.548971*T-35.9824*T*LN(T)+7.4266E-3*T**2-1.046E-6*T**3
++166.145E23*T**(-9);  1200.00 Y
+-3397.242+124.77144*T-27.196*T*LN(T)+166.145E23*T**(-9);  3000.00 N !
+ 
+PARAMETER G(BCC_A2,BI:VA;0)   298.15
+3479.224+114.518925*T-28.4096529*T*LN(T)+12.338888E-3*T**2-8.381598E-6*T**3;
+  544.55 Y
+ 41505.022-407.550351*T+51.8556592*T*LN(T)-75.311163E-3*T**2+13.499885E-6*T**3
+-3616168*T**(-1)+166.145E23*T**(-9);   800.00 Y
+ 251.336+168.648971*T-35.9824*T*LN(T)+7.4266E-3*T**2-1.046E-6*T**3
++166.145E23*T**(-9);  1200.00 Y
+3715.688+110.87144*T-27.196*T*LN(T)+166.145E23*T**(-9);  3000.00 N !
+ 
+PARAMETER G(FCC_A1,BI:VA;0)   298.15
+2082.224+115.918925*T-28.4096529*T*LN(T)+12.338888E-3*T**2-8.381598E-6*T**3;
+  544.55 Y
+ 40108.022-406.150351*T+51.8556592*T*LN(T)-75.311163E-3*T**2+13.499885E-6*T**3
+-3616168*T**(-1)+166.145E23*T**(-9);   800.00 Y
+ -1145.664+170.048971*T-35.9824*T*LN(T)+7.4266E-3*T**2-1.046E-6*T**3
++166.145E23*T**(-9);  1200.00 Y
+2318.688+112.27144*T-27.196*T*LN(T)+166.145E23*T**(-9);  3000.00 N !
+ 
+PARAMETER G(HCP_A3,BI:VA;0)   298.15
+2082.224+116.618925*T-28.4096529*T*LN(T)+12.338888E-3*T**2-8.381598E-6*T**3;
+  544.55 Y
+ 40108.022-405.450351*T+51.8556592*T*LN(T)-75.311163E-3*T**2+13.499885E-6*T**3
+-3616168*T**(-1)+166.145E23*T**(-9);   800.00 Y
+ -1145.664+170.748971*T-35.9824*T*LN(T)+7.4266E-3*T**2-1.046E-6*T**3
++166.145E23*T**(-9);  1200.00 Y
+2318.688+112.97144*T-27.196*T*LN(T)+166.145E23*T**(-9);  3000.00 N !
+ 
+PARAMETER G(TET_ALPHA1,BI;0)   298.15
+-3583.776+128.418925*T-28.4096529*T*LN(T)+12.338888E-3*T**2-8.381598E-6*T**3;
+  544.55 Y
+ 34442.022-393.650351*T+51.8556592*T*LN(T)-75.311163E-3*T**2+13.499885E-6*T**3
+-3616168*T**(-1)+166.145E23*T**(-9);   800.00 Y
+ -6811.664+182.548971*T-35.9824*T*LN(T)+7.4266E-3*T**2-1.046E-6*T**3
++166.145E23*T**(-9);  1200.00 Y
+-3347.312+124.77144*T-27.196*T*LN(T)+166.145E23*T**(-9);  3000.00 N !
+
+$ -------------------------------------
+ 
+$ C
+$ -------------------------------------
+PARAMETER G(GRAPHITE,C;0)   298.15
+ -17368.441+170.73*T-24.3*T*LN(T)-0.4723E-3*T**2+2562600*T**(-1)
+-264300000*T**(-2)+1.2E10*T**(-3);  6000.00 N !
+ 
+PARAMETER G(DIAMOND_A4,C;0)   298.15
+ -16359.441+175.61*T-24.31*T*LN(T)-0.4723E-3*T**2+2698000*T**(-1)
+-261000000*T**(-2)+1.11E10*T**(-3);  6000.00 N !
+ 
+PARAMETER G(LIQUID,C;0)   298.15
+ 100000.559+146.1*T-24.3*T*LN(T)-0.4723E-3*T**2+2562600*T**(-1)
+-264300000*T**(-2)+1.2E10*T**(-3);  6000.00 N !
+$ -------------------------------------
+ 
+$ Ca
+$ -------------------------------------
+PARAMETER G(FCC_A1,CA:VA;0)   298.15
+-4955.062+72.794266*T-16.3138*T*LN(T)-11.10455E-3*T**2-133574*T**(-1);
+ 1115.00 Y
+ -107304.428+799.982066*T-114.2922467*T*LN(T)+23.733814E-3*T**2-1.2438E-6*T**3
++18245540*T**(-1);  3000.00 N !
+ 
+PARAMETER G(BCC_A2,CA:VA;0)   298.15
+ -7020.852+142.970155*T-28.2541*T*LN(T)+7.2326E-3*T**2-4.500217E-6*T**3
++60578*T**(-1);   716.00 Y
+1640.475+1.999694*T-6.276*T*LN(T)-16.1921E-3*T**2-523000*T**(-1);  1115.00 Y
+ -142331.096+1023.549046*T-143.8726979*T*LN(T)+32.543127E-3*T**2
+-1.704079E-6*T**3+25353771*T**(-1);  3000.00 N !
+ 
+PARAMETER G(LIQUID,CA;0)   298.15
+5844.846+62.4838*T-16.3138*T*LN(T)-11.10455E-3*T**2-133574*T**(-1);   500.00 Y
+ 7838.856+18.2979*T-8.9874787*T*LN(T)-22.66537E-3*T**2+3.338303E-6*T**3
+-230193*T**(-1);  1115.00 Y
+-2654.938+188.9223*T-35*T*LN(T);  3000.00 N !
+ 
+PARAMETER G(HCP_A3,CA:VA;0)   298.15
+-4455.062+73.494266*T-16.3138*T*LN(T)-11.10455E-3*T**2-133574*T**(-1);
+ 1115.00 Y
+ -106804.428+800.682066*T-114.2922467*T*LN(T)+23.733814E-3*T**2-1.2438E-6*T**3
++18245540*T**(-1);  3000.00 N !
+$ -------------------------------------
+ 
+$ Cd
+$ -------------------------------------
+PARAMETER G(HCP_A3,CD:VA;0)   298.15
+-7083.469+99.506198*T-22.0442408*T*LN(T)-6.273908E-3*T**2-6966*T**(-1);
+  594.22 Y
+ -20064.971+256.812233*T-45.1611543*T*LN(T)+8.832011E-3*T**2-0.899604E-6*T**3
++1241290*T**(-1);  1500.00 Y
+-9027.489+148.20548*T-29.7064*T*LN(T);  1600.00 N !
+ 
+PARAMETER G(LIQUID,CD;0)   298.15
+-955.025+89.209282*T-22.0442408*T*LN(T)-6.273908E-3*T**2-6966*T**(-1);
+  400.00 Y
+ 21716.884-371.046869*T+53.1313898*T*LN(T)-115.159917E-3*T**2+28.899781E-6*T**3
+-1271815*T**(-1);   594.22 Y
+-3252.303+138.251107*T-29.7064*T*LN(T);  1600.00 N !
+ 
+$From Zakulski, Moser, Rzyman et al. J. Phase Equil. 1993,14(2),184-196
+PARAMETER G(FCC_A1,CD:VA;0)   298.15
+-6191.169+98.586198*T-22.0442408*T*LN(T)-6.273908E-3*T**2-6966*T**(-1);
+  594.22 Y
+ -19172.671+255.892233*T-45.1611543*T*LN(T)+8.832011E-3*T**2-0.899604E-6*T**3
++1241290*T**(-1);  1500.00 Y
+-8135.189+147.28548*T-29.7064*T*LN(T);  1600.00 N !
+ 
+$From Zakulski, Moser, Rzyman et al. J. Phase Equil. 1993,14(2),184-196
+PARAMETER G(TETRAGONAL_A6,CD;0)   298.15
+-6191.169+98.586198*T-22.0442408*T*LN(T)-6.273908E-3*T**2-6966*T**(-1);
+  594.22 Y
+ -19172.671+255.892233*T-45.1611543*T*LN(T)+8.832011E-3*T**2-0.899604E-6*T**3
++1241290*T**(-1);  1500.00 Y
+-8135.189+147.28548*T-29.7064*T*LN(T);  1600.00 N !
+
+$ Source of data: Assessment of data the Cd-Hg system
+$ Jang, Silk, Watson, Bryant, Chart and Argent, CALPHAD, 1995, 19(3), 
+$ 415. "The thermodynamics and phase diagrams of the Cd-Hg and Cd-Hg-Te
+$ systems"
+PARAMETER G(RHOMBO_A10,CD;0)   298.15
+ -6283.469+98.886198*T-22.0442408*T*LN(T)-6.273908E-3*T**2-6966*T**(-1);
+  594.22 Y
+  -19264.971+256.192233*T-45.1611543*T*LN(T)+8.832011E-3*T**2-0.899604E-6*T**3
+ +1241290*T**(-1);  1500.00 Y
+ -8227.489+147.58548*T-29.7064*T*LN(T);  1600.00 N !
+
+$ Source of data: Assessment of data the Cd-Hg system
+$ Jang, Silk, Watson, Bryant, Chart and Argent, CALPHAD, 1995, 19(3), 
+$ 415. "The thermodynamics and phase diagrams of the Cd-Hg and Cd-Hg-Te
+$ systems"
+PARAMETER G(BCT_A5,CD;0)   298.15
+ -2083.469+99.506198*T-22.0442408*T*LN(T)-6.273908E-3*T**2-6966*T**(-1);
+  594.22 Y
+  -15064.971+256.812233*T-45.1611543*T*LN(T)+8.832011E-3*T**2-0.899604E-6*T**3
+ +1241290*T**(-1);  1500.00 Y
+ -4027.489+148.20548*T-29.7064*T*LN(T);  1600.00 N !
+$ -------------------------------------
+
+$ Ce
+$ -------------------------------------
+PARAMETER G(FCC_A1,CE:VA;0)   298.15
+ -7160.519+84.23022*T-22.3664*T*LN(T)-6.7103E-3*T**2-0.320773E-6*T**3
+-18117*T**(-1);  1000.00 Y
+ -79678.506+659.4604*T-101.3224803*T*LN(T)+26.046487E-3*T**2-1.930297E-6*T**3
++11531707*T**(-1);  2000.00 Y
+-14198.639+190.370192*T-37.6978*T*LN(T);  4000.00 N !
+ 
+PARAMETER G(BCC_A2,CE:VA;0)   298.15
+ -1354.69-5.21501*T-7.7305867*T*LN(T)-29.098402E-3*T**2+4.784299E-6*T**3
+-196303*T**(-1);  1000.00 Y
+-12101.106+187.449688*T-37.6142*T*LN(T);  1072.00 Y
+ -11950.375+186.333811*T-37.4627992*T*LN(T)-0.057145E-3*T**2+0.002348E-6*T**3
+-25897*T**(-1);  4000.00 N !
+ 
+PARAMETER G(LIQUID,CE;0)   298.15
+ 4117.865-11.423898*T-7.5383948*T*LN(T)-29.36407E-3*T**2+4.827734E-6*T**3
+-198834*T**(-1);  1000.00 Y
+-6730.605+183.023193*T-37.6978*T*LN(T);  4000.00 N !
+ 
+$ From Gschneider and Pecharsky, JPE 1999, 20(6), 612-4
+PARAMETER G(DHCP,CE;0)   298.15
+ -7283.058+84.66322*T-22.3664*T*LN(T)-6.7103E-3*T**2-0.320773E-6*T**3
+-18117*T**(-1);  1000.00 Y
+ -79801.045+659.8934*T-101.3224803*T*LN(T)+26.046487E-3*T**2-1.930297E-6*T**3
++11531707*T**(-1);  2000.00 Y
+-14321.178+190.803192*T-37.6978*T*LN(T);  4000.00 N !
+ 
+$ From Peter Franke - Private communication
+PARAMETER G(HCP_A3,CE:VA;0)   298.15
+ -6860.519+84.23022*T-22.3664*T*LN(T)-6.7103E-3*T**2-0.320773E-6*T**3
+-18117*T**(-1);  1000.00 Y
+ -79378.506+659.4604*T-101.3224803*T*LN(T)+26.046487E-3*T**2-1.930297E-6*T**3
++11531707*T**(-1);  2000.00 Y
+-13898.639+190.370192*T-37.6978*T*LN(T);  4000.00 N !
+$ -------------------------------------
+ 
+$ Co
+$ -------------------------------------
+PARAMETER G(HCP_A3,CO:VA;0)   298.15
+ 310.241+133.36601*T-25.0861*T*LN(T)-2.654739E-3*T**2-0.17348E-6*T**3
++72527*T**(-1);  1768.00 Y
+-17197.666+253.28374*T-40.5*T*LN(T)+934.88E28*T**(-9);  6000.00 N !
+PARAMETER  TC(HCP_A3,CO:VA;0)   298.15  1396.00;  6000.00 N !
+PARAMETER  BM(HCP_A3,CO:VA;0)   298.15     1.35;  6000.00 N !
+ 
+PARAMETER G(FCC_A1,CO:VA;0)   298.15
+ 737.832+132.750762*T-25.0861*T*LN(T)-2.654739E-3*T**2-0.17348E-6*T**3
++72527*T**(-1);  1768.00 Y
+-16770.075+252.668487*T-40.5*T*LN(T)+934.88E28*T**(-9);  6000.00 N !
+PARAMETER  TC(FCC_A1,CO:VA;0)   298.15  1396.00;  6000.00 N !
+PARAMETER  BM(FCC_A1,CO:VA;0)   298.15     1.35;  6000.00 N !
+ 
+PARAMETER G(LIQUID,CO;0)   298.15
+ 15395.278+124.434078*T-25.0861*T*LN(T)-2.654739E-3*T**2-0.17348E-6*T**3
++72527*T**(-1)-219.801E-23*T**7;  1768.00 Y
+-846.61+243.599944*T-40.5*T*LN(T);  6000.00 N !
+ 
+PARAMETER G(BCC_A2,CO:VA;0)   298.15
+ 3248.241+132.65221*T-25.0861*T*LN(T)-2.654739E-3*T**2-0.17348E-6*T**3
++72527*T**(-1);  1768.00 Y
+-14259.666+252.56994*T-40.5*T*LN(T)+934.88E28*T**(-9);  6000.00 N !
+PARAMETER  TC(BCC_A2,CO:VA;0)   298.15  1450.00;  6000.00 N !
+PARAMETER  BM(BCC_A2,CO:VA;0)   298.15     1.35;  6000.00 N !
+ 
+PARAMETER G(CBCC_A12,CO:VA;0)   298.15
+ 4465.241+133.36601*T-25.0861*T*LN(T)-2.654739E-3*T**2-0.17348E-6*T**3
++72527*T**(-1);  1768.00 Y
+-13042.666+253.28374*T-40.5*T*LN(T)+934.88E28*T**(-9);  6000.00 N !
+ 
+PARAMETER G(CUB_A13,CO:VA;0)   298.15
+ 3465.241+133.36601*T-25.0861*T*LN(T)-2.654739E-3*T**2-0.17348E-6*T**3
++72527*T**(-1);  1768.00 Y
+-14042.666+253.28374*T-40.5*T*LN(T)+934.88E28*T**(-9);  6000.00 N !
+$ -------------------------------------
+ 
+$ Cr
+$ -------------------------------------
+PARAMETER G(BCC_A2,CR:VA;0)   298.15
+-8856.94+157.48*T-26.908*T*LN(T)+1.89435E-3*T**2-1.47721E-6*T**3+139250*T**(-1);
+ 2180.00 Y
+-34869.344+344.18*T-50*T*LN(T)-2885.26E29*T**(-9);  6000.00 N !
+PARAMETER  TC(BCC_A2,CR:VA;0)   298.15  -311.50;  6000.00 N !
+PARAMETER  BM(BCC_A2,CR:VA;0)   298.15    -0.008;  6000.00 N !
+ 
+PARAMETER G(LIQUID,CR;0)   298.15
+ 15483.015+146.059775*T-26.908*T*LN(T)+1.89435E-3*T**2-1.47721E-6*T**3
++139250*T**(-1)+237.615E-23*T**7;  2180.00 Y
+-16459.984+335.616316*T-50*T*LN(T);  6000.00 N !
+ 
+PARAMETER G(FCC_A1,CR:VA;0)   298.15
+ -1572.94+157.643*T-26.908*T*LN(T)+1.89435E-3*T**2-1.47721E-6*T**3
++139250*T**(-1);  2180.00 Y
+-27585.344+344.343*T-50*T*LN(T)-2885.26E29*T**(-9);  6000.00 N !
+PARAMETER  TC(FCC_A1,CR:VA;0)   298.15 -1109.00;  6000.00 N !
+PARAMETER  BM(FCC_A1,CR:VA;0)   298.15    -2.46;  6000.00 N !
+ 
+PARAMETER G(HCP_A3,CR:VA;0)   298.15
+-4418.94+157.48*T-26.908*T*LN(T)+1.89435E-3*T**2-1.47721E-6*T**3+139250*T**(-1);
+ 2180.00 Y
+-30431.344+344.18*T-50*T*LN(T)-2885.26E29*T**(-9);  6000.00 N !
+PARAMETER  TC(HCP_A3,CR:VA;0)   298.15 -1109.00;  6000.00 N !
+PARAMETER  BM(HCP_A3,CR:VA;0)   298.15    -2.46;  6000.00 N !
+ 
+PARAMETER G(HCP_ZN,CR:VA;0)   298.15
+-4417.94+157.48*T-26.908*T*LN(T)+1.89435E-3*T**2-1.47721E-6*T**3+139250*T**(-1);
+ 2180.00 Y
+-30430.344+344.18*T-50*T*LN(T)-2885.26E29*T**(-9);  6000.00 N !
+
+PARAMETER G(CUB_A13,CR:VA;0)   298.15
+ 7042.06+158.1076*T-26.908*T*LN(T)+1.89435E-3*T**2-1.47721E-6*T**3
++139250*T**(-1);  2180.00 Y
+-18970.344+344.8076*T-50*T*LN(T)-2885.26E29*T**(-9);  6000.00 N !
+ 
+PARAMETER G(CBCC_A12,CR:VA;0)   298.15
+ 2230.06+160.1996*T-26.908*T*LN(T)+1.89435E-3*T**2-1.47721E-6*T**3
++139250*T**(-1);  2180.00 Y
+-23782.344+346.8996*T-50*T*LN(T)-2885.26E29*T**(-9);  6000.00 N !
+
+$ -------------------------------------
+ 
+$ Cs
+$ -------------------------------------
+PARAMETER G(BCC_A2,CS:VA;0)   200.00
+ -17373.82+436.899787*T-90.5212584*T*LN(T)+202.9422E-3*T**2-127.907669E-6*T**3
++245245*T**(-1);   301.59 Y
+ -13553.817+218.689955*T-46.7273304*T*LN(T)+20.43269E-3*T**2-4.074846E-6*T**3
++181528*T**(-1)+78.016E20*T**(-9);  2000.00 N !
+ 
+PARAMETER G(LIQUID,CS;0)   200.00
+ -15282.679+429.968752*T-90.5212584*T*LN(T)+202.9422E-3*T**2
+-127.907669E-6*T**3+245245*T**(-1)-356.867E-20*T**7;   301.59 Y
+ -11454.038+211.728844*T-46.7273304*T*LN(T)+20.43269E-3*T**2-4.074846E-6*T**3
++181528*T**(-1);  2000.00 N !
+ 
+PARAMETER G(HCP_A3,CS:VA;0)   200.00
+ -16873.82+438.899787*T-90.5212584*T*LN(T)+202.9422E-3*T**2-127.907669E-6*T**3
++245245*T**(-1);   301.59 Y
+ -13053.817+220.689955*T-46.7273304*T*LN(T)+20.43269E-3*T**2-4.074846E-6*T**3
++181528*T**(-1)+78.016E20*T**(-9);  2000.00 N !
+ 
+PARAMETER G(FCC_A1,CS:VA;0)   200.00
+ -16873.82+438.199787*T-90.5212584*T*LN(T)+202.9422E-3*T**2-127.907669E-6*T**3
++245245*T**(-1);   301.59 Y
+ -13053.817+219.989955*T-46.7273304*T*LN(T)+20.43269E-3*T**2-4.074846E-6*T**3
++181528*T**(-1)+78.016E20*T**(-9);  2000.00 N !
+$ -------------------------------------
+ 
+$ Cu
+$ -------------------------------------
+PARAMETER G(FCC_A1,CU:VA;0)   298.15
+ -7770.458+130.485235*T-24.112392*T*LN(T)-2.65684E-3*T**2+0.129223E-6*T**3
++52478*T**(-1);  1357.77 Y
+-13542.026+183.803828*T-31.38*T*LN(T)+364.167E27*T**(-9);  3200.00 N !
+ 
+PARAMETER G(BCC_A2,CU:VA;0)   298.15
+ -3753.458+129.230235*T-24.112392*T*LN(T)-2.65684E-3*T**2+0.129223E-6*T**3
++52478*T**(-1);  1357.77 Y
+-9525.026+182.548828*T-31.38*T*LN(T)+364.167E27*T**(-9);  3200.00 N !
+ 
+PARAMETER G(HCP_A3,CU:VA;0)   298.15
+ -7170.458+130.685235*T-24.112392*T*LN(T)-2.65684E-3*T**2+0.129223E-6*T**3
++52478*T**(-1);  1357.77 Y
+-12942.026+184.003828*T-31.38*T*LN(T)+364.167E27*T**(-9);  3200.00 N !
+ 
+PARAMETER G(HCP_ZN,CU:VA;0)   298.15
+ -7170.458+130.685235*T-24.112392*T*LN(T)-2.65684E-3*T**2+0.129223E-6*T**3
++52478*T**(-1);  1357.77 Y
+-12942.026+184.003828*T-31.38*T*LN(T)+364.167E27*T**(-9);  3200.00 N !
+ 
+PARAMETER G(LIQUID,CU;0)   298.15
+ 5194.277+120.973331*T-24.112392*T*LN(T)-2.65684E-3*T**2+0.129223E-6*T**3
++52478*T**(-1)-584.89E-23*T**7;  1357.77 Y
+-46.545+173.881484*T-31.38*T*LN(T);  3200.00 N !
+
+$ -------------------------------------
+ 
+$ Dy
+$ -------------------------------------
+$ Data from Huasen Shen, Weijing Zhang, Guoquan Liu, Run Wang and Zhenmin Du
+$ Report F-95-01, May 1995, University of Science and Technology, Beijing
+PARAMETER G(HCP_A3,DY:VA;0) 100 -7937.16586+102.307412*T-26.3917167*T*LN(T)
+         -7.61683657E-4*T**2-5.86914125E-7*T**3+4010.90565*T**(-1); 1000 Y
+    -13733.3280+214.012934*T-43.8283359*T*LN(T)+1.66909801E-2*T**2
+         -3.49702836E-6*T**3+1.73619874E-2*T**(-1); 1654.15 Y
+    -404681.371+2032.14150*T-272.123952*T*LN(T)+5.78301681E-2*T**2
+         -2.76169148E-6*T**3+109616238*T**(-1); 3000 N !
+PARAMETER TC(HCP_A3,DY:VA;0) 100 179; 3000 N !
+PARAMETER BMAGN(HCP_A3,DY:VA;0) 100 3.0; 3000 N !
+
+$ Data from Huasen Shen, Weijing Zhang, Guoquan Liu, Run Wang and Zhenmin Du
+$ Report F-95-01, May 1995, University of Science and Technology, Beijing
+PARAMETER G(BCC_A2,DY:VA;0) 100 -6428.98566+101.740795819*T
+         -26.3917167*T*LN(T)-7.61683657E-4*T**2-5.86914125E-7*T**3
+         +4010.90565*T**(-1); 1000 Y
+     327500.062-2868.04585*T+391.515418*T*LN(T)-2.24042148E-1*T**2
+         +2.04076075E-5*T**3-48652656.5*T**(-1); 1654.15 Y
+     -33708.7949+291.409631*T-50.208*T*LN(T); 1685.15 Y
+     -40775.4966+330.318068*T-55.2811171*T*LN(T)+1.5254673E-3*T**2
+         -7.74371160E-8*T**3+1776589.32*T**(-1); 3000 N !
+
+$ Data from Huasen Shen, Weijing Zhang, Guoquan Liu, Run Wang and Zhenmin Du
+$ Report F-95-01, May 1995, University of Science and Technology, Beijing
+PARAMETER G(LIQUID,DY;0) 100 5259.45264+94.7630477*T-26.3917167*T*LN(T)
+         -7.61683657E-4*T**2-5.86914125E-7*T**3+4010.90565*T**(-1); 1000 Y
+     300126.971-2519.78614*T+341.302578*T*LN(T)-1.96153225E-1*T**2
+         +1.76197799E-5*T**3-43071677.5*T**(-1); 1685.15 Y
+     -21864.7344+282.205014*T-49.9151*T*LN(T); 3000 N !
+$ -------------------------------------
+  
+$ Er
+$ -------------------------------------
+PARAMETER G(HCP_A3,ER:VA;0)   298.15
+ -8489.136+116.698964*T-28.3846744*T*LN(T)+0.995792E-3*T**2-0.952557E-6*T**3
++9581*T**(-1);  1802.00 Y
+ -445688.206+2233.102116*T-298.1351305*T*LN(T)+65.950553E-3*T**2
+-3.041405E-6*T**3+123973199*T**(-1);  3200.00 N !
+ 
+PARAMETER G(LIQUID,ER;0)   298.15
+ 10892.966+106.457118*T-28.3846744*T*LN(T)+0.995792E-3*T**2-0.952557E-6*T**3
++9581*T**(-1);   500.00 Y
+ 17912.678+0.355564*T-12.0761776*T*LN(T)-14.414687E-3*T**2+1.316517E-6*T**3
+-528122*T**(-1);  1802.00 Y
+747.131+187.623024*T-38.702*T*LN(T);  3200.00 N !
+
+$ New data - Susanne Norgren, J P E 2000, 21(2), 148-156
+PARAMETER G(BCC_A2,ER:VA;0)   298.15
+ -3889.136+114.204611*T-28.3846744*T*LN(T)+0.995792E-3*T**2-0.952557E-6*T**3
++9581*T**(-1);  1802.00 Y
+ -441088.206+2230.607763*T-298.1351305*T*LN(T)+65.950553E-3*T**2
+-3.041405E-6*T**3+123973199*T**(-1);  3200.00 N !
+$ -------------------------------------
+ 
+$ Eu
+$ -------------------------------------
+PARAMETER G(BCC_A2,EU:VA;0)   298.15
+ -9864.965+135.836737*T-32.8418896*T*LN(T)+9.31735E-3*T**2-4.006564E-6*T**3
++102717*T**(-1);  1095.00 Y
+ -287423.476+2174.733036*T-309.3571009*T*LN(T)+114.530917E-3*T**2
+-8.809866E-6*T**3+48455305*T**(-1);  1900.00 N !
+ 
+PARAMETER G(LIQUID,EU;0)   298.15
+ -1482.46+128.661522*T-32.8418896*T*LN(T)+9.31735E-3*T**2-4.006564E-6*T**3
++102717*T**(-1);   400.00 Y
+ 10972.726-103.688201*T+4.3501554*T*LN(T)-36.811218E-3*T**2+5.452934E-6*T**3
+-646908*T**(-1);  1095.00 Y
+-6890.641+175.517247*T-38.11624*T*LN(T);  1900.00 N !
+$ -------------------------------------
+ 
+$ Fe
+$ -------------------------------------
+PARAMETER G(BCC_A2,FE:VA;0)   298.15
+1225.7+124.134*T-23.5143*T*LN(T)-4.39752E-3*T**2-0.058927E-6*T**3+77359*T**(-1);
+ 1811.00 Y
+-25383.581+299.31255*T-46*T*LN(T)+2296.03E28*T**(-9);  6000.00 N !
+PARAMETER  TC(BCC_A2,FE:VA;0)   298.15  1043.00;  6000.00 N !
+PARAMETER  BM(BCC_A2,FE:VA;0)   298.15     2.22;  6000.00 N !
+ 
+$ Slight changes to data for high temperature range
+PARAMETER G(FCC_A1,FE:VA;0)   298.15
+-236.7+132.416*T-24.6643*T*LN(T)-3.75752E-3*T**2-0.058927E-6*T**3+77359*T**(-1);
+ 1811.00 Y
+-27097.3963+300.252559*T-46*T*LN(T)+2788.54E28*T**(-9);  6000.00 N !
+PARAMETER  TC(FCC_A1,FE:VA;0)   298.15  -201.00;  6000.00 N !
+PARAMETER  BM(FCC_A1,FE:VA;0)   298.15    -2.10;  6000.00 N !
+ 
+PARAMETER G(LIQUID,FE;0)   298.15
+ 13265.87+117.57557*T-23.5143*T*LN(T)-4.39752E-3*T**2-0.058927E-6*T**3
++77359*T**(-1)-367.516E-23*T**7;  1811.00 Y
+-10838.83+291.302*T-46*T*LN(T);  6000.00 N !
+ 
+PARAMETER G(CBCC_A12,FE:VA;0)   298.15
+5970.7+124.134*T-23.5143*T*LN(T)-4.39752E-3*T**2-0.058927E-6*T**3+77359*T**(-1);
+ 1811.00 Y
+-20638.581+299.31255*T-46*T*LN(T)+2296.03E28*T**(-9);  6000.00 N !
+ 
+PARAMETER G(CUB_A13,FE:VA;0)   298.15
+4970.7+124.134*T-23.5143*T*LN(T)-4.39752E-3*T**2-0.058927E-6*T**3+77359*T**(-1);
+ 1811.00 Y
+-21638.581+299.31255*T-46*T*LN(T)+2296.03E28*T**(-9);  6000.00 N !
+ 
+$ Small changes to data for high temperature range
+PARAMETER G(HCP_A3,FE:VA;0)   298.15
+ -2480.08+136.725*T-24.6643*T*LN(T)-3.75752E-3*T**2-0.058927E-6*T**3
++77359*T**(-1);  1811.00 Y
+-29340.776+304.561559*T-46*T*LN(T)+2788.54E28*T**(-9);  6000.00 N !
+
+PARAMETER G(ORTHORHOMBIC_A20,FE;0)   298.15
+6225.7+124.134*T-23.5143*T*LN(T)-4.39752E-3*T**2-0.058927E-6*T**3+77359*T**(-1);
+ 1811.00 Y
+-20383.581+299.31255*T-46*T*LN(T)+2296.03E28*T**(-9);  6000.00 N !
+
+PARAMETER G(TETRAGONAL_U,FE;0)   298.15
+6225.7+124.134*T-23.5143*T*LN(T)-4.39752E-3*T**2-0.058927E-6*T**3+77359*T**(-1);
+ 1811.00 Y
+-20383.581+299.31255*T-46*T*LN(T)+2296.03E28*T**(-9);  6000.00 N !
+$ -------------------------------------
+ 
+$ Ga
+$ -------------------------------------
+$ Changed for version 3.00: lower temperature limit now 200 K 
+PARAMETER G(ORTHORHOMBIC_GA,GA;0)   200.00
+ -21312.331+585.263691*T-108.2287832*T*LN(T)+227.155636E-3*T**2
+-118.575257E-6*T**3+439954*T**(-1);   302.91 Y
+ -7055.643+132.73019*T-26.0692906*T*LN(T)+0.1506E-3*T**2-0.040173E-6*T**3
+-118332*T**(-1)+164.547E21*T**(-9);  4000.00 N !
+ 
+$ Changed for version 3.00: lower temperature limit now 200 K 
+PARAMETER G(LIQUID,GA;0)   200.00
+ -15821.033+567.189696*T-108.2287832*T*LN(T)+227.155636E-3*T**2
+-118.575257E-6*T**3+439954*T**(-1)-70.171E-18*T**7;   302.91 Y
+ -1389.188+114.049043*T-26.0692906*T*LN(T)+0.1506E-3*T**2-0.040173E-6*T**3
+-118332*T**(-1);  4000.00 N !
+ 
+$ Changed for version 3.00: lower temperature limit now 200 K 
+PARAMETER G(HCP_A3,GA:VA;0)   200.00
+ -16812.331+575.763691*T-108.2287832*T*LN(T)+227.155636E-3*T**2
+-118.575257E-6*T**3+439954*T**(-1);   302.91 Y
+ -2555.643+123.23019*T-26.0692906*T*LN(T)+0.1506E-3*T**2-0.040173E-6*T**3
+-118332*T**(-1)+164.547E21*T**(-9);  4000.00 N !
+ 
+$ Changed for version 3.00: lower temperature limit now 200 K 
+PARAMETER G(FCC_A1,GA:VA;0)   200.00
+ -17512.331+575.063691*T-108.2287832*T*LN(T)+227.155636E-3*T**2
+-118.575257E-6*T**3+439954*T**(-1);   302.91 Y
+ -3255.643+122.53019*T-26.0692906*T*LN(T)+0.1506E-3*T**2-0.040173E-6*T**3
+-118332*T**(-1)+164.547E21*T**(-9);  4000.00 N !
+ 
+$ Changed for version 3.00: lower temperature limit now 200 K 
+PARAMETER G(BCC_A2,GA:VA;0)   200.00
+ -16812.331+573.563691*T-108.2287832*T*LN(T)+227.155636E-3*T**2
+-118.575257E-6*T**3+439954*T**(-1);   302.91 Y
+ -2555.643+121.03019*T-26.0692906*T*LN(T)+0.1506E-3*T**2-0.040173E-6*T**3
+-118332*T**(-1)+164.547E21*T**(-9);  4000.00 N !
+ 
+$ Changed for version 3.00: lower temperature limit now 200 K 
+PARAMETER G(TETRAGONAL_A6,GA;0)   200.00
+ -17812.331+575.263691*T-108.2287832*T*LN(T)+227.155636E-3*T**2
+-118.575257E-6*T**3+439954*T**(-1);   302.91 Y
+ -3555.643+122.73019*T-26.0692906*T*LN(T)+0.1506E-3*T**2-0.040173E-6*T**3
+-118332*T**(-1)+164.547E21*T**(-9);  4000.00 N !
+ 
+$ Changed for version 3.00: lower temperature limit now 200 K 
+PARAMETER G(BCT_A5,GA;0)   200.00
+ -17466.331+575.463691*T-108.2287832*T*LN(T)+227.155636E-3*T**2
+-118.575257E-6*T**3+439954*T**(-1);   302.91 Y
+ -3209.643+122.93019*T-26.0692906*T*LN(T)+0.1506E-3*T**2-0.040173E-6*T**3
+-118332*T**(-1)+164.547E21*T**(-9);  4000.00 N !
+$ -------------------------------------
+ 
+$ Gd
+$ -------------------------------------
+$ Data from Huasen Shen, Weijing Zhang, Guoquan Liu, Run Wang and Zhenmin Du
+$ Report F-95-02, May 1995, University of Science and Technology, Beijing
+PARAMETER G(HCP_A3,GD:VA;0) 200 -6834.58550+97.131010*T-24.7214131*T*LN(T)
+         -2.85240521E-3*T**2-3.14674076E-7*T**3-8665.73348*T**(-1); 1000 Y
+    -6483.25362+95.6919924*T-24.6598297*T*LN(T)-1.85225011E-3*T**2
+         -6.61211607E-7*T**3; 1508.15 Y
+    -123124.992+699.125537*T-101.800197*T*LN(T)+1.50644246E-2*T**2
+         -6.39165948E-7*T**3+29356890.3*T**(-1); 3600 N !
+PARAMETER TC(HCP_A3,GD:VA;0) 200 293.4; 3600 N !
+PARAMETER BMAGN(HCP_A3,GD:VA;0) 200 3.0; 3600 N !
+
+$ Data from Huasen Shen, Weijing Zhang, Guoquan Liu, Run Wang and Zhenmin Du
+$ Report F-95-02, May 1995, University of Science and Technology, Beijing
+PARAMETER G(BCC_A2,GD:VA;0) 100 -3600.77684+95.01916415*T-24.7214131*T*LN(T)
+         -2.85240521E-3*T**2-3.14674076E-7*T**3-8665.73348*T**(-1); 1000 Y
+    152792.743-1349.58873*T+180.097094*T*LN(T)-0.119550229*T**2
+         +1.17915728E-5*T**3-22038836*T**(-1); 1508.15 Y
+    -15783.7618+202.222057*T-38.9604250*T*LN(T); 1586.15 Y
+    -19850.5562+224.817909*T-41.9043330*T*LN(T)+8.58222759E-4*T**2
+         -3.77570269E-8*T**3+995428.573*T**(-1); 3600 N !
+
+$ Data from Huasen Shen, Weijing Zhang, Guoquan Liu, Run Wang and Zhenmin Du
+$ Report F-95-02, May 1995, University of Science and Technology, Beijing
+PARAMETER G(LIQUID,GD;0) 100 6225.4407+88.80921026*T-24.7214131*T*LN(T)
+         -2.85240521E-3*T**2-3.14674076E-7*T**3-8665.73348*T**(-1); 1000 Y
+    146262.037-1208.70685*T+159.352082*T*LN(T)-0.108247135*T**2
+         +1.06945505E-5*T**3-19678357*T**(-1); 1508.15 Y
+    -5397.31400+192.336215*T-38.5075000*T*LN(T); 3600 N !
+
+$ Data from M Zinkevich, N Mattern and H J Seiffert
+$ J P E 2000, 21(4), 385-394
+PARAMETER G(FCC_A1,GD:VA;0) 200 -6334.58550+97.131010*T-24.7214131*T*LN(T)
+         -2.85240521E-3*T**2-3.14674076E-7*T**3-8665.73348*T**(-1); 1000 Y
+    -5983.25362+95.6919924*T-24.6598297*T*LN(T)-1.85225011E-3*T**2
+         -6.61211607E-7*T**3; 1508.15 Y
+    -122624.992+699.125537*T-101.800197*T*LN(T)+1.50644246E-2*T**2
+         -6.39165948E-7*T**3+29356890.3*T**(-1); 3600 N !
+$ -------------------------------------
+ 
+$ Ge
+$ -------------------------------------
+PARAMETER G(DIAMOND_A4,GE;0)   298.15
+ -9486.153+165.635573*T-29.5337682*T*LN(T)+5.568297E-3*T**2-1.513694E-6*T**3
++163298*T**(-1);   900.00 Y
+-5689.239+102.86087*T-19.8536239*T*LN(T)-3.672527E-3*T**2;  1211.40 Y
+-9548.204+156.708024*T-27.6144*T*LN(T)-859.809E26*T**(-9);  3200.00 N !
+ 
+PARAMETER G(LIQUID,GE;0)   298.15
+ 27655.337+134.94853*T-29.5337682*T*LN(T)+5.568297E-3*T**2-1.513694E-6*T**3
++163298*T**(-1)+856.632E-23*T**7;   900.00 Y
+31452.25+72.173826*T-19.8536239*T*LN(T)-3.672527E-3*T**2+856.632E-23*T**7;
+ 1211.40 Y
+27243.473+126.324186*T-27.6144*T*LN(T);  3200.00 N !
+ 
+PARAMETER G(FCC_A1,GE:VA;0)   298.15
+ 26513.847+143.335573*T-29.5337682*T*LN(T)+5.568297E-3*T**2-1.513694E-6*T**3
++163298*T**(-1);   900.00 Y
+30310.761+80.56087*T-19.8536239*T*LN(T)-3.672527E-3*T**2;  1211.40 Y
+26451.796+134.408024*T-27.6144*T*LN(T)-859.809E26*T**(-9);  3200.00 N !
+ 
+PARAMETER G(BCC_A2,GE:VA;0)   298.15
+ 24613.847+142.135573*T-29.5337682*T*LN(T)+5.568297E-3*T**2-1.513694E-6*T**3
++163298*T**(-1);   900.00 Y
+28410.761+79.36087*T-19.8536239*T*LN(T)-3.672527E-3*T**2;  1211.40 Y
+24551.796+133.208024*T-27.6144*T*LN(T)-859.809E26*T**(-9);  3200.00 N !
+ 
+PARAMETER G(HCP_A3,GE:VA;0)   298.15
+ 25513.847+144.135573*T-29.5337682*T*LN(T)+5.568297E-3*T**2-1.513694E-6*T**3
++163298*T**(-1);   900.00 Y
+29310.761+81.36087*T-19.8536239*T*LN(T)-3.672527E-3*T**2;  1211.40 Y
+25451.796+135.208024*T-27.6144*T*LN(T)-859.809E26*T**(-9);  3200.00 N !
+
+$ Source of data: Unpublished work by Alan Dinsdale
+PARAMETER  G(BCT_A5,GE;0)   298.15
+  19313.847+149.135573*T-29.5337682*T*LN(T)+5.568297E-3*T**2-1.513694E-6*T**3
+ +163298*T**(-1);   900.00 Y
+ 23110.761+86.36087*T-19.8536239*T*LN(T)-3.672527E-3*T**2;  1211.40 Y
+ 19251.796+140.208024*T-27.6144*T*LN(T)-859.809E26*T**(-9);  3000.00 N !
+
+$ Source of data: Unpublished work by Alan Dinsdale
+PARAMETER G(RHOMBOHEDRAL_A7,GE;0)   298.15
+  20313.847+149.135573*T-29.5337682*T*LN(T)+5.568297E-3*T**2-1.513694E-6*T**3
+ +163298*T**(-1);   900.00 Y
+ 24110.761+86.36087*T-19.8536239*T*LN(T)-3.672527E-3*T**2;  1211.40 Y
+ 20251.796+140.208024*T-27.6144*T*LN(T)-859.809E26*T**(-9);  3000.00 N !
+$ -------------------------------------
+ 
+$ Hf
+$ -------------------------------------
+PARAMETER G(HCP_A3,HF:VA;0)   298.15
+ -6987.297+110.744026*T-22.7075*T*LN(T)-4.146145E-3*T**2-0.000477E-6*T**3
+-22590*T**(-1);  2506.00 Y
+ -1446776.329+6193.609991*T-787.5363829*T*LN(T)+173.5215E-3*T**2
+-7.575759E-6*T**3+501742495*T**(-1);  3000.00 N !
+ 
+PARAMETER G(BCC_A2,HF:VA;0)   298.15
+ 5370.703+103.836026*T-22.8995*T*LN(T)-4.206605E-3*T**2+0.871923E-6*T**3
+-22590*T**(-1)-0.1446E-9*T**4;  2506.00 Y
+ 1912456.771-8624.20573*T+1087.6141247*T*LN(T)-286.857065E-3*T**2
++13.427829E-6*T**3-610085091*T**(-1);  3000.00 N !
+ 
+PARAMETER G(LIQUID,HF;0)   298.15
+ 20414.959+99.790933*T-22.7075*T*LN(T)-4.146145E-3*T**2-0.000477E-6*T**3
+-22590*T**(-1);  1000.00 Y
+ 49731.499-149.91739*T+12.116812*T*LN(T)-21.262021E-3*T**2+1.376466E-6*T**3
+-4449699*T**(-1);  2506.00 Y
+-4247.217+265.470523*T-44*T*LN(T);  3000.00 N !
+ 
+PARAMETER G(FCC_A1,HF:VA;0)   298.15
+ 3012.703+108.544026*T-22.7075*T*LN(T)-4.146145E-3*T**2-0.000477E-6*T**3
+-22590*T**(-1);  2506.00 Y
+ -1436776.329+6191.409991*T-787.5363829*T*LN(T)+173.5215E-3*T**2
+-7.575759E-6*T**3+501742495*T**(-1);  3000.00 N !
+$ -------------------------------------
+ 
+$ Hg
+$ -------------------------------------
+PARAMETER G(LIQUID,HG;0)   200.00
+ 82356.855-3348.194658*T+618.1933082*T*LN(T)-2028.2337E-3*T**2
++1183.982129E-6*T**3-2366612*T**(-1);   234.32 Y
+ -8961.207+135.232291*T-32.257*T*LN(T)+9.7977E-3*T**2-3.20695E-6*T**3
++6670*T**(-1);   400.00 Y
+ -7970.627+112.33345*T-28.414*T*LN(T)+3.18535E-3*T**2-1.077802E-6*T**3
+-41095*T**(-1);   700.00 Y
+ -7161.338+90.797305*T-24.87*T*LN(T)-1.66775E-3*T**2+0.008737E-6*T**3
+-27495*T**(-1);  2000.00 N !
+ 
+PARAMETER G(RHOMBO_A10,HG;0)   200.00
+ -10668.401+123.274598*T-28.847*T*LN(T)+16.99705E-3*T**2-24.555667E-6*T**3
++13330*T**(-1);   234.32 Y
+ -11425.394+135.928158*T-30.2091*T*LN(T)+1.07555E-3*T**2-0.228298E-6*T**3
++35545*T**(-1);  2000.00 N !
+
+$ Source of data: Assessment of data the Cd-Hg system
+$ Jang, Silk, Watson, Bryant, Chart and Argent, CALPHAD, 1995, 19(3), 
+$ 415. "The thermodynamics and phase diagrams of the Cd-Hg and Cd-Hg-Te
+$ systems"
+PARAMETER G(TETRAGONAL_A6,HG;0) 200 -10459.721+125.04019*T-28.847*T*LN(T)
+ +16.99705E-3*T**2-24.555667E-6*T**3+13330*T**(-1); 234.32 Y
+ -11216.714+137.69375*T-30.2091*T*LN(T)+1.07555E-3*T**2-0.228298E-6*T**3
+ +35545*T**(-1); 2000 N !
+
+$ Source of data: Assessment of data the Cd-Hg system
+$ Jang, Silk, Watson, Bryant, Chart and Argent, CALPHAD, 1995, 19(3), 
+$ 415. "The thermodynamics and phase diagrams of the Cd-Hg and Cd-Hg-Te
+$ systems"
+PARAMETER G(HCP_A3,HG:VA;0) 200 -10468.401+123.974598*T-28.847*T*LN(T)
+ +16.99705E-3*T**2-24.555667E-6*T**3+13330*T**(-1); 234.32 Y
+ -11225.394+136.628158*T-30.2091*T*LN(T)+1.07555E-3*T**2-0.228298E-6*T**3
+ +35545*T**(-1); 2000 N !
+
+ 
+$ -------------------------------------
+ 
+$ Ho
+$ -------------------------------------
+PARAMETER G(HCP_A3,HO:VA;0)   298.15
+-7612.429+86.593171*T-23.4879*T*LN(T)-8.27315E-3*T**2+2.375467E-6*T**3;
+  600.00 Y
+-10917.688+182.475691*T-39.6932*T*LN(T)+18.20065E-3*T**2-4.829733E-6*T**3;
+  900.00 Y
+ 46646.188-421.474473*T+48.0595*T*LN(T)-42.4634E-3*T**2+3.233133E-6*T**3
+-7185900*T**(-1);  1200.00 Y
+ 27786.061-156.162846*T+8.28608*T*LN(T)-10.82725E-3*T**2-1.112352E-6*T**3
+-6183850*T**(-1);  1703.00 Y
+ -825364.662+4248.379056*T-558.9506818*T*LN(T)+139.111904E-3*T**2
+-6.824652E-6*T**3+219952973*T**(-1);  3000.00 N !
+ 
+$ New data derived from Susanne Norgren, JPE 2000, 21(2), 148-156
+PARAMETER G(BCC_A2,HO:VA;0)   298.15
+-3773.06+84.546902*T-23.4879*T*LN(T)-8.27315E-3*T**2+2.375467E-6*T**3; 600.00 Y
+-7078.318+180.429422*T-39.6932*T*LN(T)+18.20065E-3*T**2-4.829733E-6*T**3;
+  900.00 Y
+ 50485.557-423.520743*T+48.0595*T*LN(T)-42.4634E-3*T**2+3.233133E-6*T**3
+-7185900*T**(-1);  1000.00 Y
+ 185620.196-1635.726622*T+218.9372486*T*LN(T)-135.16576E-3*T**2
++12.168911E-6*T**3-26729747*T**(-1);  1703.00 Y
+-28759.761+272.961035*T-48.116*T*LN(T);  1745.00 Y
+ -152646.008+939.778244*T-134.7930638*T*LN(T)+25.544089E-3*T**2
+-1.287517E-6*T**3+32050889*T**(-1);  3000.00 N !
+$-3881.2+84.532855*T-23.4879*T*LN(T)-8.27315E-3*T**2+2.375467E-6*T**3; 600.00 Y
+$-7186.458+180.415375*T-39.6932*T*LN(T)+18.20065E-3*T**2-4.829733E-6*T**3;
+$  900.00 Y
+$ 50377.417-423.53479*T+48.0595*T*LN(T)-42.4634E-3*T**2+3.233133E-6*T**3
+$-7185900*T**(-1);  1000.00 Y
+$ 185512.056-1635.740669*T+218.9372486*T*LN(T)-135.16576E-3*T**2
+$+12.168911E-6*T**3-26729747*T**(-1);  1703.00 Y
+$-28867.901+272.946988*T-48.116*T*LN(T);  1745.00 Y
+$ -152754.148+939.764197*T-134.7930638*T*LN(T)+25.544089E-3*T**2
+$-1.287517E-6*T**3+32050889*T**(-1);  3000.00 N !
+ 
+$ New data derived from Susanne Norgren, JPE 2000, 21(2), 148-156
+PARAMETER G(LIQUID,HO;0)   298.15
+9770.9926+76.600977*T-23.4879*T*LN(T)-8.27315E-3*T**2+2.375467E-6*T**3;
+  600.00 Y
+6465.7336+172.483497*T-39.6932*T*LN(T)+18.20065E-3*T**2-4.829733E-6*T**3;
+  900.00 Y
+64029.2496-431.466667*T+48.0595*T*LN(T)-42.4634E-3*T**2+3.233133E-6*T**3
+-7185900*T**(-1);  1000.00 Y
+124827.5326-994.683024*T+127.9577778*T*LN(T)-88.196514E-3*T**2+8.008222E-6*T**3
+-15727191*T**(-1);  1703.00 Y
+-9688.5314+230.793918*T-43.932*T*LN(T);  3000.00 N !
+$PARAMETER G(LIQUID,HO;0)   298.15
+$9649.743+76.600977*T-23.4879*T*LN(T)-8.27315E-3*T**2+2.375467E-6*T**3;
+$  600.00 Y
+$6344.484+172.483497*T-39.6932*T*LN(T)+18.20065E-3*T**2-4.829733E-6*T**3;
+$  900.00 Y
+$ 63908.36-431.466667*T+48.0595*T*LN(T)-42.4634E-3*T**2+3.233133E-6*T**3
+$-7185900*T**(-1);  1000.00 Y
+$ 124706.283-994.683024*T+127.9577778*T*LN(T)-88.196514E-3*T**2+8.008222E-6*T**3
+$-15727191*T**(-1);  1703.00 Y
+$-9809.781+230.793918*T-43.932*T*LN(T);  3000.00 N !
+$ -------------------------------------
+ 
+$ In
+$ -------------------------------------
+PARAMETER G(TETRAGONAL_A6,IN;0)   298.15
+ -6978.89+92.338115*T-21.8386*T*LN(T)-5.72566E-3*T**2-2.120321E-6*T**3
+-22906*T**(-1);   429.75 Y
+ -7033.516+124.476588*T-27.4562*T*LN(T)+0.54607E-3*T**2-0.08367E-6*T**3
+-211708*T**(-1)+353.116E20*T**(-9);  3800.00 N !
+
+PARAMETER G(LIQUID,IN;0)   298.15
+ -3696.798+84.701255*T-21.8386*T*LN(T)-5.72566E-3*T**2-2.120321E-6*T**3
+-22906*T**(-1)-559.058E-22*T**7;   429.75 Y
+ -3749.81+116.835784*T-27.4562*T*LN(T)+0.54607E-3*T**2-0.08367E-6*T**3
+-211708*T**(-1);  3800.00 N !
+ 
+PARAMETER G(HCP_A3,IN:VA;0)   298.15
+ -6445.89+91.651315*T-21.8386*T*LN(T)-5.72566E-3*T**2-2.120321E-6*T**3
+-22906*T**(-1);   429.75 Y
+ -6500.516+123.789788*T-27.4562*T*LN(T)+0.54607E-3*T**2-0.08367E-6*T**3
+-211708*T**(-1)+353.116E20*T**(-9);  3800.00 N !
+ 
+PARAMETER G(HCP_ZN,IN:VA;0)   298.15
+ -6445.89+91.651315*T-21.8386*T*LN(T)-5.72566E-3*T**2-2.120321E-6*T**3
+-22906*T**(-1);   429.75 Y
+ -6500.516+123.789788*T-27.4562*T*LN(T)+0.54607E-3*T**2-0.08367E-6*T**3
+-211708*T**(-1)+353.116E20*T**(-9);  3800.00 N !
+
+$ Data from Boa and Ansara; Thermochimica Acta 1998, 314, 79-86
+PARAMETER G(FCC_A1,IN:VA;0)   298.15
+  -6816.829+92.338115*T-21.8386*T*LN(T)-5.72566E-3*T**2-2.120321E-6*T**3
+ -22906*T**(-1);   429.75 Y
+  -6871.455+124.476588*T-27.4562*T*LN(T)+0.54607E-3*T**2-0.08367E-6*T**3
+ -211708*T**(-1)+353.116E20*T**(-9);  3800.00 N !
+ 
+PARAMETER G(BCC_A2,IN:VA;0)   298.15
+ -6178.89+91.538115*T-21.8386*T*LN(T)-5.72566E-3*T**2-2.120321E-6*T**3
+-22906*T**(-1);   429.75 Y
+ -6233.516+123.676588*T-27.4562*T*LN(T)+0.54607E-3*T**2-0.08367E-6*T**3
+-211708*T**(-1)+353.116E20*T**(-9);  3800.00 N !
+ 
+$ Data from Boa and Ansara; Thermochimica Acta 1998, 314, 79-86
+PARAMETER G(TET_ALPHA1,IN;0)   298.15
+  -6978.89+92.648115*T-21.8386*T*LN(T)-5.72566E-3*T**2-2.120321E-6*T**3
+ -22906*T**(-1);   429.75 Y
+  -7033.516+124.786588*T-27.4562*T*LN(T)+0.54607E-3*T**2-0.08367E-6*T**3
+ -211708*T**(-1)+353.116E20*T**(-9);  3800.00 N !
+
+$ Source of data: Unpublished assessment of the In-Sn system by
+$ Himo Ansara 
+PARAMETER G(BCT_A5,IN;0)   298.15
+  -1938.02+88.998425*T-21.8386*T*LN(T)-5.72566E-3*T**2-2.120321E-6*T**3
+ -22906*T**(-1);   429.75 Y
+  -1992.646+121.136898*T-27.4562*T*LN(T)+0.54607E-3*T**2-0.08367E-6*T**3
+ -211708*T**(-1)+353.116E20*T**(-9);  3000.00 N !
+
+$ Data from Boa and Ansara; Thermochimica Acta 1998, 314, 79-86
+PARAMETER G(RHOMBOHEDRAL_A7,IN;0)   298.15
+  -2794.89+92.338115*T-21.8386*T*LN(T)-5.72566E-3*T**2-2.120321E-6*T**3
+ -22906*T**(-1);   429.75 Y
+  -2849.516+124.476588*T-27.4562*T*LN(T)+0.54607E-3*T**2-0.08367E-6*T**3
+ -211708*T**(-1)+353.116E20*T**(-9);  3000.00 N !
+
+$ -------------------------------------
+ 
+$ Ir
+$ -------------------------------------
+PARAMETER G(FCC_A1,IR:VA;0)   298.15
+-6936.288+118.780119*T-22.7944*T*LN(T)-3.091976E-3*T**2-20083*T**(-1);
+ 1215.00 Y
+-8123.73+140.066697*T-26.085*T*LN(T)-0.47969E-6*T**3;  2719.00 Y
+ 290529.037-1258.352965*T+152.4988737*T*LN(T)-47.176402E-3*T**2
++1.844977E-6*T**3-92987250*T**(-1);  4000.00 N !
+ 
+PARAMETER G(LIQUID,IR;0)   298.15
+16518.956+112.46806*T-22.7944*T*LN(T)-3.091976E-3*T**2-20083*T**(-1);  1000.00 Y
+ 102217.789-587.632815*T+73.9517579*T*LN(T)-46.38802E-3*T**2+2.761831E-6*T**3
+-13382612*T**(-1);  2719.00 Y
+-38347.217+411.234043*T-59.418*T*LN(T);  4000.00 N !
+ 
+PARAMETER G(BCC_A2,IR:VA;0)   298.15
+25063.712+111.880119*T-22.7944*T*LN(T)-3.091976E-3*T**2-20083*T**(-1);
+ 1215.00 Y
+23876.27+133.166697*T-26.085*T*LN(T)-0.47969E-6*T**3;  2719.00 Y
+ 322529.037-1265.252965*T+152.4988737*T*LN(T)-47.176402E-3*T**2
++1.844977E-6*T**3-92987250*T**(-1);  4000.00 N !
+ 
+PARAMETER G(HCP_A3,IR:VA;0)   298.15
+-2936.288+118.180119*T-22.7944*T*LN(T)-3.091976E-3*T**2-20083*T**(-1);
+ 1215.00 Y
+-4123.73+139.466697*T-26.085*T*LN(T)-0.47969E-6*T**3;  2719.00 Y
+ 294529.037-1258.952965*T+152.4988737*T*LN(T)-47.176402E-3*T**2
++1.844977E-6*T**3-92987250*T**(-1);  4000.00 N !
+$ -------------------------------------
+ 
+$ K
+PARAMETER G(BCC_A2,K:VA;0)   200.00
+ -16112.929+389.624197*T-77.0571464*T*LN(T)+146.211135E-3*T**2
+-84.949147E-6*T**3+243385*T**(-1);   336.53 Y
+ -11122.441+192.586544*T-39.2885968*T*LN(T)+12.167386E-3*T**2-2.64387E-6*T**3
++43251*T**(-1)+119.223E20*T**(-9);  2200.00 N !
+ 
+PARAMETER G(LIQUID,K;0)   200.00
+ -13794.833+382.737338*T-77.0571464*T*LN(T)+146.211135E-3*T**2
+-84.949147E-6*T**3+243385*T**(-1)-94.4E-20*T**7;   336.53 Y
+ -8799.422+185.684327*T-39.2885968*T*LN(T)+12.167386E-3*T**2-2.64387E-6*T**3
++43251*T**(-1);  2200.00 N !
+ 
+PARAMETER G(HCP_A3,K:VA;0)   200.00
+ -16062.929+391.624197*T-77.0571464*T*LN(T)+146.211135E-3*T**2
+-84.949147E-6*T**3+243385*T**(-1);   336.53 Y
+ -11072.441+194.586544*T-39.2885968*T*LN(T)+12.167386E-3*T**2-2.64387E-6*T**3
++43251*T**(-1)+119.223E20*T**(-9);  2200.00 N !
+ 
+PARAMETER G(FCC_A1,K:VA;0)   200.00
+ -16062.929+390.924197*T-77.0571464*T*LN(T)+146.211135E-3*T**2
+-84.949147E-6*T**3+243385*T**(-1);   336.53 Y
+ -11072.441+193.886544*T-39.2885968*T*LN(T)+12.167386E-3*T**2-2.64387E-6*T**3
++43251*T**(-1)+119.223E20*T**(-9);  2200.00 N !
+$ -------------------------------------
+ 
+$ La
+$ -------------------------------------
+PARAMETER G(DHCP,LA;0)   298.15
+-7968.403+120.284604*T-26.34*T*LN(T)-1.295165E-3*T**2;   550.00 Y
+ -3381.413+59.06113*T-17.1659411*T*LN(T)-8.371705E-3*T**2+0.68932E-6*T**3
+-399448*T**(-1);  2000.00 Y
+-15608.882+181.390071*T-34.3088*T*LN(T);  4000.00 N !
+ 
+PARAMETER G(FCC_A1,LA:VA;0)   298.15
+-6109.797+89.878761*T-21.7919*T*LN(T)-4.045175E-3*T**2-0.525865E-6*T**3;
+ 1134.00 Y
+ -124598.976+955.878375*T-139.3467411*T*LN(T)+42.032405E-3*T**2
+-3.066199E-6*T**3+20994153*T**(-1);  2000.00 Y
+-12599.386+178.54399*T-34.3088*T*LN(T);  4000.00 N !
+ 
+PARAMETER G(BCC_A2,LA:VA;0)   298.15
+-3952.161+88.072353*T-21.7919*T*LN(T)-4.045175E-3*T**2-0.525865E-6*T**3;
+  800.00 Y
+ 321682.673-3565.082518*T+513.4407077*T*LN(T)-387.295093E-3*T**2
++49.547989E-6*T**3-36581228*T**(-1);  1134.00 Y
+-16377.894+218.492988*T-39.5388*T*LN(T);  1193.00 Y
+ -136609.91+1123.343974*T-163.4130738*T*LN(T)+53.968535E-3*T**2
+-4.056395E-6*T**3+21167204*T**(-1);  2000.00 Y
+-8205.988+174.836315*T-34.3088*T*LN(T);  4000.00 N !
+ 
+PARAMETER G(LIQUID,LA;0)   298.15
+ 5332.653+18.23012*T-11.0188191*T*LN(T)-20.171603E-3*T**2+2.93775E-6*T**3
+-133541*T**(-1);  1134.00 Y
+-3942.004+171.018431*T-34.3088*T*LN(T);  4000.00 N !
+$ -------------------------------------
+ 
+$ Li
+$ -------------------------------------
+PARAMETER G(BCC_A2,LI:VA;0)   200.00
+ -10583.817+217.637482*T-38.940488*T*LN(T)+35.466931E-3*T**2-19.869816E-6*T**3
++159994*T**(-1);   453.60 Y
+ -559579.123+10547.879893*T-1702.8886493*T*LN(T)+2258.329444E-3*T**2
+-571.066077E-6*T**3+33885874*T**(-1);   500.00 Y
+ -9062.994+179.278285*T-31.2283718*T*LN(T)+2.633221E-3*T**2-0.438058E-6*T**3
+-102387*T**(-1);  3000.00 N !
+ 
+PARAMETER G(LIQUID,LI;0)   200.00
+ -7883.612+211.841861*T-38.940488*T*LN(T)+35.466931E-3*T**2-19.869816E-6*T**3
++159994*T**(-1);   250.00 Y
+ 12015.027-362.187078*T+61.6104424*T*LN(T)-182.426463E-3*T**2+63.955671E-6*T**3
+-559968*T**(-1);   453.60 Y
+ -6057.31+172.652183*T-31.2283718*T*LN(T)+2.633221E-3*T**2-0.438058E-6*T**3
+-102387*T**(-1);  3000.00 N !
+ 
+PARAMETER G(FCC_A1,LI:VA;0)   200.00
+ -10691.817+218.937482*T-38.940488*T*LN(T)+35.466931E-3*T**2-19.869816E-6*T**3
++159994*T**(-1);   453.60 Y
+ -559687.123+10549.179893*T-1702.8886493*T*LN(T)+2258.329444E-3*T**2
+-571.066077E-6*T**3+33885874*T**(-1);   500.00 Y
+ -9170.994+180.578285*T-31.2283718*T*LN(T)+2.633221E-3*T**2-0.438058E-6*T**3
+-102387*T**(-1);  3000.00 N !
+ 
+PARAMETER G(HCP_A3,LI:VA;0)   200.00
+ -10737.817+219.637482*T-38.940488*T*LN(T)+35.466931E-3*T**2-19.869816E-6*T**3
++159994*T**(-1);   453.60 Y
+ -559733.123+10549.879893*T-1702.8886493*T*LN(T)+2258.329444E-3*T**2
+-571.066077E-6*T**3+33885874*T**(-1);   500.00 Y
+ -9216.994+181.278285*T-31.2283718*T*LN(T)+2.633221E-3*T**2-0.438058E-6*T**3
+-102387*T**(-1);  3000.00 N !
+$ -------------------------------------
+ 
+$ Lu
+$ -------------------------------------
+PARAMETER G(HCP_A3,LU:VA;0)   298.15
+ -8788.329+146.536283*T-29.812*T*LN(T)+5.19165E-3*T**2-1.790717E-6*T**3
++39723*T**(-1);   700.00 Y
+ -9043.057+142.327643*T-29.0095*T*LN(T)+3.71416E-3*T**2-1.50147E-6*T**3
++141549*T**(-1);  1700.00 Y
+6940.092-46.91844*T-1.83986*T*LN(T)-11.9001E-3*T**2;  1936.00 Y
+ -404023.691+1829.379425*T-239.019502*T*LN(T)+41.800748E-3*T**2
+-1.661174E-6*T**3+124825465*T**(-1);  3700.00 N !
+ 
+PARAMETER G(LIQUID,LU;0)   298.15
+ 3983.791+141.5374*T-29.812*T*LN(T)+5.19165E-3*T**2-1.790717E-6*T**3
++39723*T**(-1);   600.00 Y
+ 30389.863-198.378793*T+20.9392663*T*LN(T)-34.238743E-3*T**2+2.890636E-6*T**3
+-2398650*T**(-1);  1936.00 Y
+-18994.687+292.091104*T-47.9068*T*LN(T);  3700.00 N !
+$ -------------------------------------
+ 
+$ Mg
+$ -------------------------------------
+PARAMETER G(HCP_A3,MG:VA;0)   298.15
+ -8367.34+143.675547*T-26.1849782*T*LN(T)+0.4858E-3*T**2-1.393669E-6*T**3
++78950*T**(-1);   923.00 Y
+-14130.185+204.716215*T-34.3088*T*LN(T)+1038.192E25*T**(-9);  3000.00 N !
+ 
+PARAMETER G(HCP_ZN,MG:VA;0)   298.15
+ -8267.34+143.675547*T-26.1849782*T*LN(T)+0.4858E-3*T**2-1.393669E-6*T**3
++78950*T**(-1);   923.00 Y
+-14030.185+204.716215*T-34.3088*T*LN(T)+1038.192E25*T**(-9);  3000.00 N !
+ 
+PARAMETER G(LIQUID,MG;0)   298.15
+ -165.097+134.838617*T-26.1849782*T*LN(T)+0.4858E-3*T**2-1.393669E-6*T**3
++78950*T**(-1)-80.176E-21*T**7;   923.00 Y
+-5439.869+195.324057*T-34.3088*T*LN(T);  3000.00 N !
+ 
+PARAMETER G(FCC_A1,MG:VA;0)   298.15
+ -5767.34+142.775547*T-26.1849782*T*LN(T)+0.4858E-3*T**2-1.393669E-6*T**3
++78950*T**(-1);   923.00 Y
+-11530.185+203.816215*T-34.3088*T*LN(T)+1038.192E25*T**(-9);  3000.00 N !
+ 
+PARAMETER G(BCC_A2,MG:VA;0)   298.15
+ -5267.34+141.575547*T-26.1849782*T*LN(T)+0.4858E-3*T**2-1.393669E-6*T**3
++78950*T**(-1);   923.00 Y
+-11030.185+202.616215*T-34.3088*T*LN(T)+1038.192E25*T**(-9);  3000.00 N !
+ 
+PARAMETER G(CBCC_A12,MG:VA;0)   298.15
+ -3764.94+140.664547*T-26.1849782*T*LN(T)+0.4858E-3*T**2-1.393669E-6*T**3
++78950*T**(-1);   923.00 Y
+-9527.785+201.705215*T-34.3088*T*LN(T)+1038.192E25*T**(-9);  3000.00 N !
+ 
+PARAMETER G(CUB_A13,MG:VA;0)   298.15
+ -3367.34+140.675547*T-26.1849782*T*LN(T)+0.4858E-3*T**2-1.393669E-6*T**3
++78950*T**(-1);   923.00 Y
+-9130.185+201.716215*T-34.3088*T*LN(T)+1038.192E25*T**(-9);  3000.00 N !
+
+$ -------------------------------------
+ 
+$ Mn
+$ Incorporation of Volumetric information from Caian Qiu and Sybrand van der
+$ Zwaag, J. Phys. Chem. Solids, 1998, 59(2), 167-174
+$ HCP volumetric data assumed to be the same as those for FCC
+$ -------------------------------------
+PARAMETER G(CBCC_A12,MN:VA;0)   298.15
+-8115.28+130.059*T-23.4582*T*LN(T)-7.34768E-3*T**2+69827*T**(-1);  1519.00 Y
+-28733.41+312.2648*T-48*T*LN(T)+1656.847E27*T**(-9);  2000.00 N !
+PARAMETER  TC(CBCC_A12,MN:VA;0)   298.15  -285.00;  2000.00 N !
+PARAMETER  BM(CBCC_A12,MN:VA;0)   298.15    -0.66;  2000.00 N !
+$PARAMETER V0(CBCC_A12,MN:VA;0) 298.15  7.258892E-06; 2000 N !
+$PARAMETER ALPHA(CBCC_A12,MN:VA;0) 298.15 28.13687E-06+11.82448E-8*T;
+$   2000 N !
+$PARAMETER KAPPA(CBCC_A12,MN:VA;0) 298.15 5.24E-12+1.99523E-15*T;
+$   2000 N !
+$PARAMETER N(CBCC_A12,MN:VA;0) 298.15  5.0; 2000 N !
+ 
+PARAMETER G(CUB_A13,MN:VA;0)   298.15
+-5800.4+135.995*T-24.8785*T*LN(T)-5.83359E-3*T**2+70269*T**(-1);  1519.00 Y
+-28290.76+311.2933*T-48*T*LN(T)+396.757E28*T**(-9);  2000.00 N !
+$PARAMETER V0(CUB_A13,MN:VA;0) 298.15  7.367796E-06; 2000 N !
+$PARAMETER ALPHA(CUB_A13,MN:VA;0) 298.15 93.65662E-06+31.47284E-9*T;
+$   2000 N !
+$PARAMETER KAPPA(CUB_A13,MN:VA;0) 298.15 5.24E-12+1.99523E-15*T;
+$   2000 N !
+$PARAMETER N(CUB_A13,MN:VA;0) 298.15  5.0; 2000 N !
+ 
+PARAMETER G(FCC_A1,MN:VA;0)   298.15
+-3439.3+131.884*T-24.5177*T*LN(T)-6E-3*T**2+69600*T**(-1);  1519.00 Y
+-26070.1+309.6664*T-48*T*LN(T)+386.196E28*T**(-9);  2000.00 N !
+PARAMETER  TC(FCC_A1,MN:VA;0)   298.15 -1620.00;  2000.00 N !
+PARAMETER  BM(FCC_A1,MN:VA;0)   298.15    -1.86;  2000.00 N !
+$PARAMETER V0(FCC_A1,MN:VA;0) 298.15 7.201547E-06; 2000 N !
+$PARAMETER ALPHA(FCC_A1,MN:VA;0) 298.15 128.1572E-06+1.199968E-8*T;
+$   2000 N !
+$PARAMETER KAPPA(FCC_A1,MN:VA;0) 298.15 5.24E-12+1.99523E-15*T;
+$   2000 N !
+$PARAMETER N(FCC_A1,MN:VA;0) 298.15  5.0; 2000 N !
+ 
+PARAMETER G(BCC_A2,MN:VA;0)   298.15
+-3235.3+127.85*T-23.7*T*LN(T)-7.44271E-3*T**2+60000*T**(-1);  1519.00 Y
+-23188.83+307.7043*T-48*T*LN(T)+1265.152E27*T**(-9);  2000.00 N !
+PARAMETER  TC(BCC_A2,MN:VA;0)   298.15  -580.00;  2000.00 N !
+PARAMETER  BM(BCC_A2,MN:VA;0)   298.15    -0.27;  2000.00 N !
+$PARAMETER V0(BCC_A2,MN:VA;0) 298.15 7.313314E-06; 2000 N !
+$PARAMETER ALPHA(BCC_A2,MN:VA;0) 298.15 131.5987E-06;
+$   2000 N !
+$PARAMETER KAPPA(BCC_A2,MN:VA;0) 298.15 5.24E-12+1.99523E-15*T;
+$   2000 N !
+$PARAMETER N(BCC_A2,MN:VA;0) 298.15  5.0; 2000 N !
+ 
+PARAMETER G(LIQUID,MN;0)   298.15
+ 9744.63+117.4382*T-23.4582*T*LN(T)-7.34768E-3*T**2+69827*T**(-1)
+-441.929E-23*T**7;  1519.00 Y
+-9993.9+299.036*T-48*T*LN(T);  2000.00 N !
+$PARAMETER V0(LIQUID,MN;0) 298.15 8.176651E-06; 2000 N !
+$PARAMETER ALPHA(LIQUID,MN;0) 298.15 87.10223E-06;
+$   2000 N !
+$PARAMETER KAPPA(LIQUID,MN;0) 298.15 5.24E-12+1.99523E-15*T;
+$   2000 N !
+$PARAMETER N(LIQUID,MN;0) 298.15  5.0; 2000 N !
+ 
+PARAMETER G(HCP_A3,MN:VA;0)   298.15
+-4439.3+133.007*T-24.5177*T*LN(T)-6E-3*T**2+69600*T**(-1);  1519.00 Y
+-27070.1+310.7894*T-48*T*LN(T)+386.196E28*T**(-9);  2000.00 N !
+PARAMETER  TC(HCP_A3,MN:VA;0)   298.15 -1620.00;  2000.00 N !
+PARAMETER  BM(HCP_A3,MN:VA;0)   298.15    -1.86;  2000.00 N !
+$PARAMETER V0(HCP_A3,MN:VA;0) 298.15 7.201547E-06; 2000 N !
+$PARAMETER ALPHA(HCP_A3,MN:VA;0) 298.15 128.1572E-06+1.199968E-8*T;
+$   2000 N !
+$PARAMETER KAPPA(HCP_A3,MN:VA;0) 298.15 5.24E-12+1.99523E-15*T;
+$   2000 N !
+$PARAMETER N(HCP_A3,MN:VA;0) 298.15  5.0; 2000 N !
+
+$ -------------------------------------
+  
+$ Mo
+$ -------------------------------------
+PARAMETER G(BCC_A2,MO:VA;0)   298.15
+ -7746.302+131.9197*T-23.56414*T*LN(T)-3.443396E-3*T**2+0.566283E-6*T**3
++65812*T**(-1)-0.130927E-9*T**4;  2896.00 Y
+-30556.41+283.559746*T-42.63829*T*LN(T)-4849.315E30*T**(-9);  5000.00 N !
+ 
+PARAMETER G(LIQUID,MO;0)   298.15
+ 34085.045+117.224788*T-23.56414*T*LN(T)-3.443396E-3*T**2+0.566283E-6*T**3
++65812*T**(-1)-0.130927E-9*T**4+424.519E-24*T**7;  2896.00 Y
+3538.963+271.6697*T-42.63829*T*LN(T);  5000.00 N !
+ 
+PARAMETER G(FCC_A1,MO:VA;0)   298.15
+ 7453.698+132.5497*T-23.56414*T*LN(T)-3.443396E-3*T**2+0.566283E-6*T**3
++65812*T**(-1)-0.130927E-9*T**4;  2896.00 Y
+-15356.41+284.189746*T-42.63829*T*LN(T)-4849.315E30*T**(-9);  5000.00 N !
+ 
+PARAMETER G(HCP_A3,MO:VA;0)   298.15
+ 3803.698+131.9197*T-23.56414*T*LN(T)-3.443396E-3*T**2+0.566283E-6*T**3
++65812*T**(-1)-0.130927E-9*T**4;  2896.00 Y
+-19006.41+283.559746*T-42.63829*T*LN(T)-4849.315E30*T**(-9);  5000.00 N !
+$ -------------------------------------
+ 
+$ N
+$ -------------------------------------
+$ DATA FOR 1/2N2<GAS>
+FUNCTION GHSERNN   298.15
+ -3750.675-9.45425*T-12.7819*T*LN(T)-1.76686E-3*T**2+0.002681E-6*T**3
+-32374*T**(-1);   950.00 Y
+ -7358.85+17.2003*T-16.3699*T*LN(T)-0.65107E-3*T**2+0.030097E-6*T**3
++563070*T**(-1);  3350.00 Y
+ -16392.8+50.26*T-20.4695*T*LN(T)+0.239754E-3*T**2-0.008333E-6*T**3
++4596375*T**(-1);  6000.00 N !
+
+PARAMETER G(GAS,N2;0) 298.15 2*GHSERNN; 6000 N !
+ 
+PARAMETER G(LIQUID,N;0)   298.15
+ 26199.325+49.56575*T-12.7819*T*LN(T)-1.76686E-3*T**2+0.002681E-6*T**3
+-32374*T**(-1);   950.00 Y
+ 22591.15+76.2203*T-16.3699*T*LN(T)-0.65107E-3*T**2+0.030097E-6*T**3
++563070*T**(-1);  3350.00 Y
+ 13557.2+109.28*T-20.4695*T*LN(T)+0.239754E-3*T**2-0.008333E-6*T**3
++4596375*T**(-1);  6000.00 N !
+$ -------------------------------------
+ 
+$ Na
+$ -------------------------------------
+PARAMETER G(BCC_A2,NA:VA;0)   200.00
+ -11989.434+260.548732*T-51.0393608*T*LN(T)+72.306633E-3*T**2
+-43.638283E-6*T**3+132154*T**(-1);   370.87 Y
+ -11009.884+199.619999*T-38.1198801*T*LN(T)+9.745854E-3*T**2-1.70664E-6*T**3
++34342*T**(-1)+165.071E21*T**(-9);  2300.00 N !
+ 
+PARAMETER G(LIQUID,NA;0)   200.00
+ -9408.414+253.596552*T-51.0393608*T*LN(T)+72.306633E-3*T**2-43.638283E-6*T**3
++132154*T**(-1)-276.132E-20*T**7;   370.87 Y
+ -8400.44+192.587343*T-38.1198801*T*LN(T)+9.745854E-3*T**2-1.70664E-6*T**3
++34342*T**(-1);  2300.00 N !
+ 
+PARAMETER G(HCP_A3,NA:VA;0)   200.00
+ -12093.434+262.548732*T-51.0393608*T*LN(T)+72.306633E-3*T**2
+-43.638283E-6*T**3+132154*T**(-1);   370.87 Y
+ -11113.884+201.619999*T-38.1198801*T*LN(T)+9.745854E-3*T**2-1.70664E-6*T**3
++34342*T**(-1)+165.071E21*T**(-9);  2300.00 N !
+ 
+PARAMETER G(FCC_A1,NA:VA;0)   200.00
+ -12039.434+261.848732*T-51.0393608*T*LN(T)+72.306633E-3*T**2
+-43.638283E-6*T**3+132154*T**(-1);   370.87 Y
+ -11059.884+200.919999*T-38.1198801*T*LN(T)+9.745854E-3*T**2-1.70664E-6*T**3
++34342*T**(-1)+165.071E21*T**(-9);  2300.00 N !
+$ -------------------------------------
+ 
+$ Nb
+$ -------------------------------------
+PARAMETER G(BCC_A2,NB:VA;0)   298.15
+ -8519.353+142.045475*T-26.4711*T*LN(T)+0.203475E-3*T**2-0.35012E-6*T**3
++93399*T**(-1);  2750.00 Y
+-37669.3+271.720843*T-41.77*T*LN(T)+1528.238E29*T**(-9);  6000.00 N !
+ 
+PARAMETER G(LIQUID,NB;0)   298.15
+ 21262.202+131.229057*T-26.4711*T*LN(T)+0.203475E-3*T**2-0.35012E-6*T**3
++93399*T**(-1)-306.098E-25*T**7;  2750.00 Y
+-7499.398+260.756148*T-41.77*T*LN(T);  6000.00 N !
+ 
+PARAMETER G(FCC_A1,NB:VA;0)   298.15
+ 4980.647+143.745475*T-26.4711*T*LN(T)+0.203475E-3*T**2-0.35012E-6*T**3
++93399*T**(-1);  2750.00 Y
+-24169.3+273.420843*T-41.77*T*LN(T)+1528.238E29*T**(-9);  6000.00 N !
+ 
+PARAMETER G(HCP_A3,NB:VA;0)   298.15
+ 1480.647+144.445475*T-26.4711*T*LN(T)+0.203475E-3*T**2-0.35012E-6*T**3
++93399*T**(-1);  2750.00 Y
+-27669.3+274.120843*T-41.77*T*LN(T)+1528.238E29*T**(-9);  6000.00 N !
+$ -------------------------------------
+ 
+$ Nd
+$ -------------------------------------
+PARAMETER G(DHCP,ND;0)   298.15
+ -8402.93+111.10239*T-27.0858*T*LN(T)+0.556125E-3*T**2-2.6923E-6*T**3
++34887*T**(-1);   900.00 Y
+-6984.083+83.662617*T-22.7536*T*LN(T)-4.20402E-3*T**2-1.802E-6*T**3;  1128.00 Y
+ -225610.846+1673.040749*T-238.1828733*T*LN(T)+78.615997E-3*T**2
+-6.048207E-6*T**3+38810350*T**(-1);  1799.00 Y
+-25742.331+276.257088*T-48.7854*T*LN(T);  1800.00 N !
+ 
+PARAMETER G(BCC_A2,ND:VA;0)   298.15
+ -6965.635+110.556109*T-27.0858*T*LN(T)+0.556125E-3*T**2-2.6923E-6*T**3
++34887*T**(-1);   400.00 Y
+ 7312.2-153.033976*T+14.9956777*T*LN(T)-50.479E-3*T**2+7.287217E-6*T**3
+-831810*T**(-1);  1128.00 Y
+-18030.266+239.677322*T-44.5596*T*LN(T);  1289.00 Y
+ 334513.017-2363.919899*T+311.409193*T*LN(T)-156.030778E-3*T**2
++12.408421E-6*T**3-64319604*T**(-1);  1800.00 N !
+ 
+PARAMETER G(LIQUID,ND;0)   298.15
+ -3351.187+109.517314*T-27.0858*T*LN(T)+0.556125E-3*T**2-2.6923E-6*T**3
++34887*T**(-1);   300.00 Y
+ 5350.01-86.593963*T+5.357301*T*LN(T)-46.955463E-3*T**2+6.860782E-6*T**3
+-374380*T**(-1);  1128.00 Y
+-16335.232+268.625903*T-48.7854*T*LN(T);  1800.00 N !
+
+$ From COST507 database
+PARAMETER G(FCC_A1,ND:VA;0)   298.15
+ -7902.93+111.10239*T-27.0858*T*LN(T)+0.556125E-3*T**2-2.6923E-6*T**3
++34887*T**(-1);   900.00 Y
+-6484.083+83.662617*T-22.7536*T*LN(T)-4.20402E-3*T**2-1.802E-6*T**3;  1128.00 Y
+ -225110.846+1673.04075*T-238.182873*T*LN(T)+78.615997E-3*T**2-6.048207E-6*T**3
++38810350*T**(-1);  1799.00 Y
+-25242.331+276.257088*T-48.7854*T*LN(T);  1800.00 N !
+
+$ From Susanne Norgren, Thesis, KTH 2000
+PARAMETER G(HCP_A3,ND:VA;0)   298.15
+ -6902.93+110.6866645*T-27.0858*T*LN(T)+0.556125E-3*T**2-2.6923E-6*T**3
++34887*T**(-1);   900.00 Y
+-5484.083+83.2468915*T-22.7536*T*LN(T)-4.20402E-3*T**2-1.802E-6*T**3;  1128.00 Y
+-224110.846+1672.625024*T-238.1828733*T*LN(T)+78.615997E-3*T**2
+-6.048207E-6*T**3+38810350*T**(-1);  1799.00 Y
+-24242.331+275.8413625*T-48.7854*T*LN(T);  1800.00 N !
+$ -------------------------------------
+ 
+$ Ni
+$ -------------------------------------
+PARAMETER G(FCC_A1,NI:VA;0)   298.15
+-5179.159+117.854*T-22.096*T*LN(T)-4.8407E-3*T**2;  1728.00 Y
+-27840.655+279.135*T-43.1*T*LN(T)+1127.54E28*T**(-9);  3000.00 N !
+PARAMETER  TC(FCC_A1,NI:VA;0)   298.15   633.00;  3000.00 N !
+PARAMETER  BM(FCC_A1,NI:VA;0)   298.15     0.52;  3000.00 N !
+ 
+PARAMETER G(LIQUID,NI;0)   298.15
+11235.527+108.457*T-22.096*T*LN(T)-4.8407E-3*T**2-382.318E-23*T**7;  1728.00 Y
+-9549.775+268.598*T-43.1*T*LN(T);  3000.00 N !
+ 
+PARAMETER G(BCC_A2,NI:VA;0)   298.15
+3535.925+114.298*T-22.096*T*LN(T)-4.8407E-3*T**2;  1728.00 Y
+-19125.571+275.579*T-43.1*T*LN(T)+1127.54E28*T**(-9);  3000.00 N !
+PARAMETER  TC(BCC_A2,NI:VA;0)   298.15   575.00;  3000.00 N !
+PARAMETER  BM(BCC_A2,NI:VA;0)   298.15     0.85;  3000.00 N !
+ 
+PARAMETER G(HCP_A3,NI:VA;0)   298.15
+-4133.159+119.109*T-22.096*T*LN(T)-4.8407E-3*T**2;  1728.00 Y
+-26794.655+280.39*T-43.1*T*LN(T)+1127.54E28*T**(-9);  3000.00 N !
+ 
+PARAMETER G(CUB_A13,NI:VA;0)   298.15
+-3087.159+117.854*T-22.096*T*LN(T)-4.8407E-3*T**2;  1728.00 Y
+-25748.655+279.135*T-43.1*T*LN(T)+1127.54E28*T**(-9);  3000.00 N !
+ 
+PARAMETER G(CBCC_A12,NI:VA;0)   298.15
+-1623.159+117.854*T-22.096*T*LN(T)-4.8407E-3*T**2;  1728.00 Y
+-24284.655+279.135*T-43.1*T*LN(T)+1127.54E28*T**(-9);  3000.00 N !
+$ -------------------------------------
+ 
+$ Np
+$ -------------------------------------
+PARAMETER G(ORTHO_AC,NP;0)   298.15
+241.888-57.531347*T+4.0543*T*LN(T)-41.27725E-3*T**2-402857*T**(-1);   553.00 Y
+ -57015.112+664.27337*T-102.523*T*LN(T)+28.4592E-3*T**2-2.483917E-6*T**3
++4796910*T**(-1);  1799.00 Y
+-12092.736+255.780866*T-45.3964*T*LN(T);  4000.00 N !
+ 
+PARAMETER G(TETRAG_AD,NP;0)   298.15
+ -10157.32+183.829213*T-34.11*T*LN(T)-16.1186E-3*T**2+4.98465E-6*T**3
++532825*T**(-1);   555.00 Y
+-7873.688+207.01896*T-39.33*T*LN(T);   856.00 Y
+ 19027.98-46.64846*T-3.4265*T*LN(T)-19.21045E-3*T**2+1.52726E-6*T**3
+-3564640*T**(-1);  1999.00 Y
+-16070.82+256.707037*T-45.3964*T*LN(T);  4000.00 N !
+ 
+PARAMETER G(BCC_A2,NP:VA;0)   298.15
+ -3224.664+174.911817*T-35.177*T*LN(T)-2.51865E-3*T**2+0.514743E-6*T**3
++302225*T**(-1);   856.00 Y
+-2366.486+180.807719*T-36.401*T*LN(T);   917.00 Y
+ 50882.281-297.324358*T+30.7734*T*LN(T)-34.3483E-3*T**2+2.707217E-6*T**3
+-7500100*T**(-1);  1999.00 Y
+-14879.686+254.773087*T-45.3964*T*LN(T);  4000.00 N !
+ 
+PARAMETER G(LIQUID,NP;0)   298.15
+ -4627.18+160.024959*T-31.229*T*LN(T)-16.3885E-3*T**2+2.941883E-6*T**3
++439915*T**(-1);   917.00 Y
+-7415.255+247.671446*T-45.3964*T*LN(T);  4000.00 N !
+$ -------------------------------------
+ 
+$ O
+$ -------------------------------------
+$ DATA FOR 1/2O2<GAS>
+$ Changed for version 3.00: addition of significant figures
+FUNCTION GHSEROO   298.15
+ -3480.87-25.503038*T-11.1355*T*LN(T)-5.098875E-3*T**2+0.661845833E-6*T**3
+-38365*T**(-1);  1000.00 Y
+ -6568.763+12.659879*T-16.8138*T*LN(T)-0.5957975E-3*T**2+0.006781E-6*T**3
++262905*T**(-1);  3300.00 Y
+ -13986.728+31.259624*T-18.9536*T*LN(T)-0.425243E-3*T**2+0.010721E-6*T**3
++4383200*T**(-1);  6000.00 N !
+
+PARAMETER G(GAS,O2;0) 298.15 2*GHSEROO; 6000 N !
+
+$ Changed for version 3.00: addition of significant figures
+PARAMETER G(LIQUID,O;0)   298.15
+ -6129.77+5.936962*T-11.1355*T*LN(T)-5.098875E-3*T**2+0.661845833E-6*T**3
+-38365*T**(-1);  1000.00 Y
+ -9217.663+44.099879*T-16.8138*T*LN(T)-0.5957975E-3*T**2+0.006781E-6*T**3
++262905*T**(-1);  3300.00 Y
+ -16635.628+62.699624*T-18.9536*T*LN(T)-0.425243E-3*T**2+0.010721E-6*T**3
++4383200*T**(-1);  6000.00 N !
+
+$ Changed for version 3.00: addition of significant figures
+PARAMETER G(BCC_A2,O:VA;0)   298.15
+ 26519.13-25.503038*T-11.1355*T*LN(T)-5.098875E-3*T**2+0.661845833E-6*T**3
+-38365*T**(-1);  1000.00 Y
+ 23431.237+12.659879*T-16.8138*T*LN(T)-0.5957975E-3*T**2+0.006781E-6*T**3
++262905*T**(-1);  3300.00 Y
+ 16013.272+31.259624*T-18.9536*T*LN(T)-0.425243E-3*T**2+0.010721E-6*T**3
++4383200*T**(-1);  6000.00 N !
+
+$ Changed for version 3.00: addition of significant figures
+PARAMETER G(FCC_A1,O:VA;0)   298.15
+ 26519.13-25.503038*T-11.1355*T*LN(T)-5.098875E-3*T**2+0.661845833E-6*T**3
+-38365*T**(-1);  1000.00 Y
+ 23431.237+12.659879*T-16.8138*T*LN(T)-0.5957975E-3*T**2+0.006781E-6*T**3
++262905*T**(-1);  3300.00 Y
+ 16013.272+31.259624*T-18.9536*T*LN(T)-0.425243E-3*T**2+0.010721E-6*T**3
++4383200*T**(-1);  6000.00 N !
+$ -------------------------------------
+ 
+$ Os
+$ -------------------------------------
+PARAMETER G(HCP_A3,OS:VA;0)   298.15
+-7196.978+126.369531*T-23.5710242*T*LN(T)-1.90427E-3*T**2;  3306.00 Y
+ 644910.07-1935.213696*T+224.9980343*T*LN(T)-42.489827E-3*T**2+1.173861E-6*T**3
+-312569031*T**(-1);  5500.00 N !
+ 
+PARAMETER G(LIQUID,OS;0)   298.15
+29263.192+117.895788*T-23.5710242*T*LN(T)-1.90427E-3*T**2;  1000.00 Y
+ 68715.318-198.324341*T+19.9382156*T*LN(T)-20.464464E-3*T**2+1.014279E-6*T**3
+-6237261*T**(-1);  3306.00 Y
+-15903.192+336.874526*T-50*T*LN(T);  5500.00 N !
+ 
+PARAMETER G(FCC_A1,OS:VA;0)   298.15
+5803.022+123.869531*T-23.5710242*T*LN(T)-1.90427E-3*T**2;  3306.00 Y
+ 657910.07-1937.713696*T+224.9980343*T*LN(T)-42.489827E-3*T**2+1.173861E-6*T**3
+-312569031*T**(-1);  5500.00 N !
+ 
+$ BCC parameter changed 22/5/2000 to make mpt of bcc about 2000 K
+$ PARAMETER G(BCC_A2,OS:VA;0) 298.15 GHSEROS+27500-4.4*T; 5500 N !
+PARAMETER G(BCC_A2,OS:VA;0) 298.15
+ 20303.022+121.969531*T-23.5710242*T*LN(T)-1.90427E-3*T**2;  3306.00 Y
+  672410.07-1939.613696*T+224.9980343*T*LN(T)-42.489827E-3*T**2+1.173861E-6*T**3
+ -312569031*T**(-1);  5500.00 N !
+
+$ -------------------------------------
+ 
+$ P
+$ -------------------------------------
+PARAMETER G(WHITE_P,P;0)   250.00
+ -43821.799+1026.693886*T-178.426*T*LN(T)+290.708E-3*T**2-104.022667E-6*T**3
++1632695*T**(-1);   317.30 Y
+ -9587.448+152.341487*T-28.7335301*T*LN(T)+1.715669E-3*T**2-0.22829E-6*T**3
++172966*T**(-1);  1000.00 Y
+-8093.075+135.876831*T-26.326*T*LN(T);  3000.00 N !
+ 
+PARAMETER G(LIQUID,P;0)   250.00
+ -26316.111+434.930931*T-70.7440584*T*LN(T)-2.898936E-3*T**2+39.049371E-6*T**3
++1141147*T**(-1);   317.30 Y
+-7232.449+133.291873*T-26.326*T*LN(T);  3000.00 N !
+ 
+PARAMETER G(RED_P,P;0)   250.00
+ -25976.559+148.672002*T-25.55*T*LN(T)+3.4121E-3*T**2-2.418867E-6*T**3
++160095*T**(-1);   500.00 Y
+ -21723.721+77.671737*T-14.368*T*LN(T)-9.57685E-3*T**2+0.393917E-6*T**3
+-141375*T**(-1);   852.35 Y
+ -119408.413+1026.02962*T-149.4495562*T*LN(T)+67.272364E-3*T**2
+-6.651929E-6*T**3+12495943*T**(-1);  1500.00 Y
+-24524.119+153.839181*T-26.326*T*LN(T);  3000.00 N !
+ 
+PARAMETER G(BCC_A2,P:VA;0)   250.00
+ 18792.241+135.412002*T-25.55*T*LN(T)+3.4121E-3*T**2-2.418867E-6*T**3
++160095*T**(-1);   500.00 Y
+ 23045.079+64.411737*T-14.368*T*LN(T)-9.57685E-3*T**2+0.393917E-6*T**3
+-141375*T**(-1);   852.35 Y
+ -74639.613+1012.76962*T-149.4495562*T*LN(T)+67.272364E-3*T**2
+-6.651929E-6*T**3+12495943*T**(-1);  1500.00 Y
+20244.681+140.579181*T-26.326*T*LN(T);  3000.00 N !
+ 
+PARAMETER G(FCC_A1,P:VA;0)   250.00
+ 10842.441+135.534002*T-25.55*T*LN(T)+3.4121E-3*T**2-2.418867E-6*T**3
++160095*T**(-1);   500.00 Y
+ 15095.279+64.533737*T-14.368*T*LN(T)-9.57685E-3*T**2+0.393917E-6*T**3
+-141375*T**(-1);   852.35 Y
+ -82589.413+1012.89162*T-149.4495562*T*LN(T)+67.272364E-3*T**2
+-6.651929E-6*T**3+12495943*T**(-1);  1500.00 Y
+12294.881+140.701181*T-26.326*T*LN(T);  3000.00 N !
+
+PARAMETER G(RHOMBOHEDRAL_A7,P;0) 250.00
+ -44009.799+1026.819156*T-178.426*T*LN(T)+290.708E-3*T**2-104.022667E-6*T**3
++1632695*T**(-1);   317.30 Y
+ -9775.448+152.466757*T-28.7335301*T*LN(T)+1.715669E-3*T**2-0.22829E-6*T**3
++172966*T**(-1);  1000.00 Y
+-8281.075+136.002101*T-26.326*T*LN(T);  3000.00 N !
+
+$ -------------------------------------
+ 
+$ Pa
+$ -------------------------------------
+PARAMETER G(BCT_AA,PA;0)   298.15
+-7681.561+111.973215*T-23.9116*T*LN(T)-6.21325E-3*T**2;  1443.00 Y
+ 27955.763-177.320253*T+16.305*T*LN(T)-26.3416E-3*T**2+1.884933E-6*T**3
+-5908900*T**(-1);  2176.00 Y
+-29949.683+288.308639*T-47.2792*T*LN(T);  4000.00 N !
+ 
+PARAMETER G(BCC_A2,PA:VA;0)   298.15
+ 781.847+71.957409*T-18.203*T*LN(T)-13.22095E-3*T**2+1.337387E-6*T**3
+-101600*T**(-1);  1443.00 Y
+-10955.948+220.478519*T-39.748*T*LN(T);  1845.00 Y
+ 284495.194-1397.150521*T+171.108*T*LN(T)-63.7105E-3*T**2+3.343867E-6*T**3
+-74992000*T**(-1);  2710.00 Y
+-27885.171+286.096187*T-47.2792*T*LN(T);  4000.00 N !
+ 
+PARAMETER G(LIQUID,PA;0)   298.15
+8499.539+102.429215*T-23.9116*T*LN(T)-6.21325E-3*T**2;  1088.00 Y
+ 48013.96-278.789916*T+30.336*T*LN(T)-37.2478E-3*T**2+3.075017E-6*T**3
+-5064250*T**(-1);  1845.00 Y
+-12508.174+277.955437*T-47.2792*T*LN(T);  4000.00 N !
+$ -------------------------------------
+ 
+$ Pb
+$ -------------------------------------
+PARAMETER G(FCC_A1,PB:VA;0)   298.15
+-7650.085+101.700244*T-24.5242231*T*LN(T)-3.65895E-3*T**2-0.24395E-6*T**3;
+  600.61 Y
+-10531.095+154.243182*T-32.4913959*T*LN(T)+1.54613E-3*T**2+805.448E23*T**(-9);
+ 1200.00 Y
+ 4157.616+53.139072*T-18.9640637*T*LN(T)-2.882943E-3*T**2+0.098144E-6*T**3
+-2696755*T**(-1)+805.448E23*T**(-9);  2100.00 N !
+ 
+PARAMETER G(LIQUID,PB;0)   298.15
+ -2977.961+93.949561*T-24.5242231*T*LN(T)-3.65895E-3*T**2-0.24395E-6*T**3
+-60.19E-20*T**7;   600.61 Y
+-5677.958+146.176046*T-32.4913959*T*LN(T)+1.54613E-3*T**2;  1200.00 Y
+ 9010.753+45.071937*T-18.9640637*T*LN(T)-2.882943E-3*T**2+0.098144E-6*T**3
+-2696755*T**(-1);  2100.00 N !
+ 
+PARAMETER G(BCT_A5,PB;0)   298.15
+-7161.085+105.220244*T-24.5242231*T*LN(T)-3.65895E-3*T**2-0.24395E-6*T**3;
+  600.61 Y
+-10042.095+157.763182*T-32.4913959*T*LN(T)+1.54613E-3*T**2+805.448E23*T**(-9);
+ 1200.00 Y
+ 4646.616+56.659072*T-18.9640637*T*LN(T)-2.882943E-3*T**2+0.098144E-6*T**3
+-2696755*T**(-1)+805.448E23*T**(-9);  2100.00 N !
+ 
+PARAMETER G(HCP_A3,PB:VA;0)   298.15
+-7350.085+102.700244*T-24.5242231*T*LN(T)-3.65895E-3*T**2-0.24395E-6*T**3;
+  600.61 Y
+-10231.095+155.243182*T-32.4913959*T*LN(T)+1.54613E-3*T**2+805.448E23*T**(-9);
+ 1200.00 Y
+ 4457.616+54.139072*T-18.9640637*T*LN(T)-2.882943E-3*T**2+0.098144E-6*T**3
+-2696755*T**(-1)+805.448E23*T**(-9);  2100.00 N !
+ 
+PARAMETER G(BCC_A2,PB:VA;0)   298.15
+-5250.085+100.600244*T-24.5242231*T*LN(T)-3.65895E-3*T**2-0.24395E-6*T**3;
+  600.61 Y
+-8131.095+153.143182*T-32.4913959*T*LN(T)+1.54613E-3*T**2+805.448E23*T**(-9);
+ 1200.00 Y
+ 6557.616+52.039072*T-18.9640637*T*LN(T)-2.882943E-3*T**2+0.098144E-6*T**3
+-2696755*T**(-1)+805.448E23*T**(-9);  2100.00 N !
+ 
+$ Data from Boa and Ansara; Thermochimica Acta 1998, 314, 79-86
+PARAMETER G(TET_ALPHA1,PB;0)   298.15
+ -5746.785+99.640044*T-24.5242231*T*LN(T)-3.65895E-3*T**2-0.24395E-6*T**3;
+  600.61 Y
+ -8627.795+152.182982*T-32.4913959*T*LN(T)+1.54613E-3*T**2+805.448E23*T**(-9);
+ 1200.00 Y
+  6060.916+51.078872*T-18.9640637*T*LN(T)-2.882943E-3*T**2+0.098144E-6*T**3
+ -2696755*T**(-1)+805.448E23*T**(-9);  2100.00 N !
+
+$ Data from Boa and Ansara; Thermochimica Acta 1998, 314, 79-86
+PARAMETER G(RHOMBOHEDRAL_A7,PB;0)   298.15
+ -7350.085+102.700244*T-24.5242231*T*LN(T)-3.65895E-3*T**2-0.24395E-6*T**3;
+  600.61 Y
+ -10231.095+155.243182*T-32.4913959*T*LN(T)+1.54613E-3*T**2+805.448E23*T**(-9);
+ 1200.00 Y
+  4457.616+54.139072*T-18.9640637*T*LN(T)-2.882943E-3*T**2+0.098144E-6*T**3
+ -2696755*T**(-1)+805.448E23*T**(-9);  2100.00 N !
+ 
+$ Data from Boa and Ansara; Thermochimica Acta 1998, 314, 79-86
+PARAMETER G(TETRAGONAL_A6,PB;0)   298.15
+ -3156.85+101.700244*T-24.5242231*T*LN(T)-3.65895E-3*T**2-0.24395E-6*T**3;
+  600.61 Y
+ -6037.86+154.243182*T-32.4913959*T*LN(T)+1.54613E-3*T**2+805.448E23*T**(-9);
+ 1200.00 Y
+  8650.851+53.139072*T-18.9640637*T*LN(T)-2.882943E-3*T**2+0.098144E-6*T**3
+ -2696755*T**(-1)+805.448E23*T**(-9);  2100.00 N !
+$ -------------------------------------
+ 
+$ Pd
+$ -------------------------------------
+PARAMETER G(FCC_A1,PD:VA;0)   298.15
+ -10204.027+176.076315*T-32.211*T*LN(T)+7.120975E-3*T**2-1.919875E-6*T**3
++168687*T**(-1);   900.00 Y
+ 917.062+49.659892*T-13.5708*T*LN(T)-7.17522E-3*T**2+0.191115E-6*T**3
+-1112465*T**(-1);  1828.00 Y
+ -67161.018+370.102147*T-54.2067086*T*LN(T)+2.091396E-3*T**2-0.062811E-6*T**3
++18683526*T**(-1);  4000.00 N !
+ 
+PARAMETER G(LIQUID,PD;0)   298.15
+ 1302.731+170.964153*T-32.211*T*LN(T)+7.120975E-3*T**2-1.919875E-6*T**3
++168687*T**(-1);   600.00 Y
+ 23405.778-116.918419*T+10.8922031*T*LN(T)-27.266568E-3*T**2+2.430675E-6*T**3
+-1853674*T**(-1);  1828.00 Y
+-12373.637+251.416903*T-41.17*T*LN(T);  4000.00 N !
+ 
+PARAMETER G(BCC_A2,PD:VA;0)   298.15
+ 295.973+174.276315*T-32.211*T*LN(T)+7.120975E-3*T**2-1.919875E-6*T**3
++168687*T**(-1);   900.00 Y
+ 11417.062+47.859892*T-13.5708*T*LN(T)-7.17522E-3*T**2+0.191115E-6*T**3
+-1112465*T**(-1);  1828.00 Y
+ -56661.018+368.302147*T-54.2067086*T*LN(T)+2.091396E-3*T**2-0.062811E-6*T**3
++18683526*T**(-1);  4000.00 N !
+ 
+PARAMETER G(HCP_A3,PD:VA;0)   298.15
+ -8204.027+176.176315*T-32.211*T*LN(T)+7.120975E-3*T**2-1.919875E-6*T**3
++168687*T**(-1);   900.00 Y
+ 2917.062+49.759892*T-13.5708*T*LN(T)-7.17522E-3*T**2+0.191115E-6*T**3
+-1112465*T**(-1);  1828.00 Y
+ -65161.018+370.202147*T-54.2067086*T*LN(T)+2.091396E-3*T**2-0.062811E-6*T**3
++18683526*T**(-1);  4000.00 N !
+$ -------------------------------------
+ 
+$ Pr
+$ -------------------------------------
+PARAMETER G(DHCP,PR;0)   298.15
+ -18803.379+356.587384*T-68.9176*T*LN(T)+72.929E-3*T**2-25.184333E-6*T**3
++507385*T**(-1);   500.00 Y
+-7246.848+82.427384*T-22.8909*T*LN(T)-4.97126E-3*T**2-1.22951E-6*T**3;
+  800.00 Y
+ 95411.023-1073.551114*T+146.764*T*LN(T)-128.8205E-3*T**2+15.592233E-6*T**3
+-11588800*T**(-1);  1068.00 Y
+ -481663.131+4234.333112*T-606.1203107*T*LN(T)+305.181506E-3*T**2
+-30.994702E-6*T**3+70926840*T**(-1);  1204.00 Y
+-20014.678+227.685155*T-42.9697*T*LN(T);  3800.00 N !
+ 
+PARAMETER G(BCC_A2,PR:VA;0)   298.15
+ -2863.651+28.274853*T-13.7470527*T*LN(T)-22.84377E-3*T**2+3.542468E-6*T**3
+-87486*T**(-1);  1068.00 Y
+-11985.919+188.657121*T-38.451*T*LN(T);  1204.00 Y
+ 953.224+100.826281*T-26.6824313*T*LN(T)-4.106833E-3*T**2+0.176214E-6*T**3
+-2473024*T**(-1);  3800.00 N !
+ 
+PARAMETER G(LIQUID,PR;0)   298.15
+ 3848.961-29.099465*T-4.7344931*T*LN(T)-35.119723E-3*T**2+5.427467E-6*T**3
+-207406*T**(-1);  1068.00 Y
+-10539.574+219.508805*T-42.9697*T*LN(T);  3800.00 N !
+$ -------------------------------------
+ 
+$ Pt
+$ -------------------------------------
+PARAMETER G(FCC_A1,PT:VA;0)   298.15
+ -7595.631+124.388275*T-24.5526*T*LN(T)-2.48297E-3*T**2-0.020138E-6*T**3
++7974*T**(-1);  1300.00 Y
+ -9253.174+161.529615*T-30.2527*T*LN(T)+2.321665E-3*T**2-0.656946E-6*T**3
+-272106*T**(-1);  2041.50 Y
+ -222048.216+1019.358919*T-136.192996*T*LN(T)+20.454938E-3*T**2
+-0.759259E-6*T**3+71539020*T**(-1);  4000.00 N !
+ 
+PARAMETER G(LIQUID,PT;0)   298.15
+ 12518.385+115.113092*T-24.5526*T*LN(T)-2.48297E-3*T**2-0.020138E-6*T**3
++7974*T**(-1);   600.00 Y
+ 19023.491+32.94182*T-12.3403769*T*LN(T)-11.551507E-3*T**2+0.931516E-6*T**3
+-601426*T**(-1);  2041.50 Y
+1404.468+205.858962*T-36.5*T*LN(T);  4000.00 N !
+ 
+PARAMETER G(BCC_A2,PT:VA;0)   298.15
+ 7404.369+121.988275*T-24.5526*T*LN(T)-2.48297E-3*T**2-0.020138E-6*T**3
++7974*T**(-1);  1300.00 Y
+ 5746.826+159.129615*T-30.2527*T*LN(T)+2.321665E-3*T**2-0.656946E-6*T**3
+-272106*T**(-1);  2041.50 Y
+ -207048.216+1016.958919*T-136.192996*T*LN(T)+20.454938E-3*T**2
+-0.759259E-6*T**3+71539020*T**(-1);  4000.00 N !
+ 
+PARAMETER G(HCP_A3,PT:VA;0)   298.15
+ -5095.631+124.488275*T-24.5526*T*LN(T)-2.48297E-3*T**2-0.020138E-6*T**3
++7974*T**(-1);  1300.00 Y
+ -6753.174+161.629615*T-30.2527*T*LN(T)+2.321665E-3*T**2-0.656946E-6*T**3
+-272106*T**(-1);  2041.50 Y
+ -219548.216+1019.458919*T-136.192996*T*LN(T)+20.454938E-3*T**2
+-0.759259E-6*T**3+71539020*T**(-1);  4000.00 N !
+$ -------------------------------------
+ 
+$ Pu
+$ -------------------------------------
+PARAMETER G(ALPHA_PU,PU;0)   298.15
+-7396.309+80.301382*T-18.1258*T*LN(T)-22.41E-3*T**2;   400.00 Y
+ -16605.962+236.786603*T-42.4187*T*LN(T)-1.34493E-3*T**2+0.263443E-6*T**3
++579325*T**(-1);   944.00 Y
+-14462.156+232.961553*T-42.248*T*LN(T);  3000.00 N !
+ 
+PARAMETER G(BCC_A2,PU:VA;0)   298.15
+ -1358.984+116.603882*T-27.094*T*LN(T)-9.105E-3*T**2+2.061667E-6*T**3
++20863*T**(-1);   745.00 Y
+-2890.817+156.878957*T-33.72*T*LN(T);   956.00 Y
+ 29313.619-132.788248*T+6.921*T*LN(T)-20.23305E-3*T**2+1.426922E-6*T**3
+-4469245*T**(-1);  2071.00 Y
+-15400.585+227.421855*T-42.248*T*LN(T);  3000.00 N !
+ 
+PARAMETER G(BETA_PU,PU;0)   298.15
+-4873.654+123.249151*T-27.416*T*LN(T)-6.53E-3*T**2;   679.50 Y
+ 2435.094+43.566585*T-15.7351*T*LN(T)-15.4772E-3*T**2+1.524942E-6*T**3
+-864940*T**(-1);  1464.00 Y
+-13959.062+228.221615*T-42.248*T*LN(T);  3000.00 N !
+ 
+PARAMETER G(FCC_A1,PU:VA;0)   298.15
+-3920.781+127.586536*T-28.4781*T*LN(T)-5.4035E-3*T**2;   990.00 Y
+ 3528.208+41.52572*T-15.7351*T*LN(T)-15.4772E-3*T**2+1.524942E-6*T**3
+-864940*T**(-1);  1464.00 Y
+-12865.948+226.18075*T-42.248*T*LN(T);  3000.00 N !
+ 
+PARAMETER G(GAMMA_PU,PU;0)   298.15
+ -16766.303+419.402655*T-77.5802*T*LN(T)+81.6415E-3*T**2-28.103833E-6*T**3
++574825*T**(-1);   487.90 Y
+-2942.77+88.325069*T-22.0233*T*LN(T)-11.4795E-3*T**2;   593.90 Y
+ -9336.967+160.314641*T-32.3405*T*LN(T)-7.0383E-3*T**2+0.692887E-6*T**3
++630600*T**(-1);  1179.00 Y
+-12435.75+226.131617*T-42.248*T*LN(T);  3000.00 N !
+ 
+PARAMETER G(LIQUID,PU;0)   298.15
+-788.209+67.788082*T-18.1258*T*LN(T)-22.41E-3*T**2;   400.00 Y
+ -9997.862+224.273303*T-42.4187*T*LN(T)-1.34493E-3*T**2+0.263443E-6*T**3
++579325*T**(-1);   944.00 Y
+-7854.056+220.448253*T-42.248*T*LN(T);  3000.00 N !
+ 
+PARAMETER G(TETRAGONAL_A6,PU;0)   298.15
+ -496.178+54.586547*T-16.43*T*LN(T)-24.006E-3*T**2+5.166667E-6*T**3
+-158470*T**(-1);   736.00 Y
+-6122.307+173.35008*T-35.56*T*LN(T);   757.00 Y
+ 3982.078+63.890352*T-19.756*T*LN(T)-9.37295E-3*T**2+0.659882E-6*T**3
+-1112565*T**(-1);  2157.00 Y
+-15200.539+228.05641*T-42.248*T*LN(T);  3000.00 N !
+$ -------------------------------------
+ 
+$ Rb
+$ -------------------------------------
+PARAMETER G(BCC_A2,RB:VA;0)   200.00
+ -21669.733+583.580988*T-115.2825888*T*LN(T)+262.77612E-3*T**2
+-152.236932E-6*T**3+385754*T**(-1);   312.46 Y
+ -7823.397+117.050578*T-29.1775424*T*LN(T)+0.412369E-3*T**2-0.46822E-6*T**3
+-126310*T**(-1)-555.029E20*T**(-9);   900.00 Y
+ -39488.142+450.974149*T-77.7006456*T*LN(T)+33.795632E-3*T**2-4.829082E-6*T**3
++3778006*T**(-1)-555.029E20*T**(-9);  1600.00 Y
+ -159742.511+1287.789466*T-191.2627736*T*LN(T)+81.61687E-3*T**2
+-8.61653E-6*T**3+27738456*T**(-1)-555.029E20*T**(-9);  2100.00 N !
+ 
+PARAMETER G(LIQUID,RB;0)   200.00
+ -19452.181+576.470502*T-115.2825888*T*LN(T)+262.77612E-3*T**2
+-152.236932E-6*T**3+385754*T**(-1)+144.078E-19*T**7;   312.46 Y
+ -5650.532+110.090262*T-29.1775424*T*LN(T)+0.412369E-3*T**2-0.46822E-6*T**3
+-126310*T**(-1);   900.00 Y
+ -37315.276+444.013833*T-77.7006456*T*LN(T)+33.795632E-3*T**2-4.829082E-6*T**3
++3778006*T**(-1);  1600.00 Y
+ -157569.646+1280.829151*T-191.2627736*T*LN(T)+81.61687E-3*T**2
+-8.61653E-6*T**3+27738456*T**(-1);  2100.00 N !
+ 
+PARAMETER G(HCP_A3,RB:VA;0)   200.00
+ -21469.733+585.580988*T-115.2825888*T*LN(T)+262.77612E-3*T**2
+-152.236932E-6*T**3+385754*T**(-1);   312.46 Y
+ -7623.397+119.050578*T-29.1775424*T*LN(T)+0.412369E-3*T**2-0.46822E-6*T**3
+-126310*T**(-1)-555.029E20*T**(-9);   900.00 Y
+ -39288.142+452.974149*T-77.7006456*T*LN(T)+33.795632E-3*T**2-4.829082E-6*T**3
++3778006*T**(-1)-555.029E20*T**(-9);  1600.00 Y
+ -159542.511+1289.789466*T-191.2627736*T*LN(T)+81.61687E-3*T**2
+-8.61653E-6*T**3+27738456*T**(-1)-555.029E20*T**(-9);  2100.00 N !
+ 
+PARAMETER G(FCC_A1,RB:VA;0)   200.00
+ -21469.733+584.880988*T-115.2825888*T*LN(T)+262.77612E-3*T**2
+-152.236932E-6*T**3+385754*T**(-1);   312.46 Y
+ -7623.397+118.350578*T-29.1775424*T*LN(T)+0.412369E-3*T**2-0.46822E-6*T**3
+-126310*T**(-1)-555.029E20*T**(-9);   900.00 Y
+ -39288.142+452.274149*T-77.7006456*T*LN(T)+33.795632E-3*T**2-4.829082E-6*T**3
++3778006*T**(-1)-555.029E20*T**(-9);  1600.00 Y
+ -159542.511+1289.089466*T-191.2627736*T*LN(T)+81.61687E-3*T**2
+-8.61653E-6*T**3+27738456*T**(-1)-555.029E20*T**(-9);  2100.00 N !
+$ -------------------------------------
+
+$ Re
+$ -------------------------------------
+$ Data from John Arblaster, To be published, CALPHAD, 1996, 20(3)
+PARAMETER G(HCP_A3,RE:VA;0) 298.15 -7695.279+128.421589*T-24.348*T*LN(T)
+ -2.53505E-3*T**2+0.192818E-6*T**3+32915*T**(-1); 1200 Y
+-15775.998+194.667426*T-33.586*T*LN(T)+2.24565E-3*T**2-0.281835E-6*T**3
++1376270*T**(-1); 2400 Y
+-70882.739+462.110749*T-67.956*T*LN(T)+11.84945E-3*T**2-0.788955E-6*T**3
++18075200*T**(-1); 3458 Y
+346325.888-1211.371859*T+140.8316548*T*LN(T)-33.764567E-3*T**2
++1.053726E-6*T**3-134548866*T**(-1); 5000 Y
+-78564.296+346.997842*T-49.519*T*LN(T); 6000 N !
+
+$ Data from John Arblaster, To be published, CALPHAD, 1996, 20(3)
+PARAMETER G(LIQUID,RE;0) 298.15 16125.604+122.076209*T-24.348*T*LN(T)
+ -2.53505E-3*T**2+0.192818E-6*T**3+32915*T**(-1); 1200 Y
+8044.885+188.322047*T-33.586*T*LN(T)+2.24565E-3*T**2-0.281835E-6*T**3
++1376270*T**(-1); 2000 Y
+568842.665-2527.838455*T+314.1788975*T*LN(T)-89.39817E-3*T**2
++3.92854E-6*T**3-163100987*T**(-1); 3458 Y
+-39044.888+335.723691*T-49.519*T*LN(T); 6000 N !
+
+PARAMETER G(BCC_A2,RE:VA;0) 298.15 9304.721+124.721589*T-24.348*T*LN(T)
+ -2.53505E-3*T**2+0.192818E-6*T**3+32915*T**(-1); 1200 Y
+1224.002+190.967426*T-33.586*T*LN(T)+2.24565E-3*T**2-0.281835E-6*T**3
++1376270*T**(-1); 2400 Y
+-53882.739+458.410749*T-67.956*T*LN(T)+11.84945E-3*T**2-0.788955E-6*T**3
++18075200*T**(-1); 3458 Y
+363325.888-1215.071859*T+140.8316548*T*LN(T)-33.764567E-3*T**2
++1.053726E-6*T**3-134548866*T**(-1); 5000 Y
+-61564.296+343.297842*T-49.519*T*LN(T); 6000 N !
+ 
+PARAMETER G(FCC_A1,RE:VA;0)   298.15
+ 3304.721+126.921589*T-24.348*T*LN(T)-2.53505E-3*T**2+0.192818E-6*T**3
++32915*T**(-1);  1200.00 Y
+ -4775.998+193.167426*T-33.586*T*LN(T)+2.24565E-3*T**2-0.281835E-6*T**3
++1376270*T**(-1);  2400.00 Y
+ -59882.739+460.610749*T-67.956*T*LN(T)+11.84945E-3*T**2-0.788955E-6*T**3
++18075200*T**(-1);  3458.00 Y
+ 357325.888-1212.871859*T+140.8316548*T*LN(T)-33.764567E-3*T**2+1.053726E-6*T**3
+-134548866*T**(-1);  5000.00 Y
+-67564.296+345.497842*T-49.519*T*LN(T);  6000.00 N !
+$ -------------------------------------
+ 
+$ Rh
+$ -------------------------------------
+PARAMETER G(FCC_A1,RH:VA;0)   298.15
+ -7848.828+132.020923*T-24.0178336*T*LN(T)-3.424186E-3*T**2-0.168032E-6*T**3
++55846*T**(-1);  1200.00 Y
+ -28367.852+305.771019*T-48.3766632*T*LN(T)+9.66345E-3*T**2-1.512774E-6*T**3
++3348162*T**(-1);  2237.00 Y
+ -6237470.481+30151.634226*T-3874.2105805*T*LN(T)+1049.213607E-3*T**2
+-53.978814E-6*T**3+1880362184*T**(-1);  2450.00 Y
+-44863.489+344.889895*T-50.58456*T*LN(T);  2500.00 N !
+ 
+PARAMETER G(BCC_A2,RH:VA;0)   298.15
+ 11151.172+127.320923*T-24.0178336*T*LN(T)-3.424186E-3*T**2-0.168032E-6*T**3
++55846*T**(-1);  1200.00 Y
+ -9367.852+301.071019*T-48.3766632*T*LN(T)+9.66345E-3*T**2-1.512774E-6*T**3
++3348162*T**(-1);  2237.00 Y
+ -6218470.481+30146.934226*T-3874.2105805*T*LN(T)+1049.213607E-3*T**2
+-53.978814E-6*T**3+1880362184*T**(-1);  2450.00 Y
+-25863.489+340.189895*T-50.58456*T*LN(T);  2500.00 N !
+ 
+PARAMETER G(HCP_A3,RH:VA;0)   298.15
+ -4848.828+131.520923*T-24.0178336*T*LN(T)-3.424186E-3*T**2-0.168032E-6*T**3
++55846*T**(-1);  1200.00 Y
+ -25367.852+305.271019*T-48.3766632*T*LN(T)+9.66345E-3*T**2-1.512774E-6*T**3
++3348162*T**(-1);  2237.00 Y
+ -6234470.481+30151.134226*T-3874.2105805*T*LN(T)+1049.213607E-3*T**2
+-53.978814E-6*T**3+1880362184*T**(-1);  2450.00 Y
+-41863.489+344.389895*T-50.58456*T*LN(T);  2500.00 N !
+ 
+PARAMETER G(LIQUID,RH;0)   298.15
+ 11244.082+125.099593*T-24.0178336*T*LN(T)-3.424186E-3*T**2-0.168032E-6*T**3
++55846*T**(-1);   700.00 Y
+ 35898.508-147.926418*T+15.6492377*T*LN(T)-28.665357E-3*T**2+2.100572E-6*T**3
+-2638940*T**(-1);  2237.00 Y
+-18208.54+332.974832*T-50.58456*T*LN(T);  2500.00 N !
+$ -------------------------------------
+ 
+$ Ru
+$ -------------------------------------
+PARAMETER G(HCP_A3,RU:VA;0)   298.15
+ -7561.873+127.866233*T-22.9143287*T*LN(T)-4.062566E-3*T**2+0.17641E-6*T**3
++56377*T**(-1);  1500.00 Y
+ -59448.103+489.516214*T-72.3241219*T*LN(T)+18.726245E-3*T**2-1.952433E-6*T**3
++11063885*T**(-1);  2607.00 Y
+ -38588773.031+168610.517401*T-21329.7050475*T*LN(T)+5221.638997E-3*T**2
+-240.245985E-6*T**3+1308.2992629E7*T**(-1);  2740.00 Y
+-55768.304+364.482314*T-51.8816*T*LN(T);  4500.00 N !
+ 
+$ Parameter revised 22/5/2000 to make mpt of BCC_A2 about 1600 K
+$ PARAMETER G(BCC_A2,RU:VA;0) 298.15 GHSERRU+21500-5.05*T; 4500 N !
+PARAMETER G(BCC_A2,RU:VA;0) 298.15
+  13938.127+122.816233*T-22.9143287*T*LN(T)-4.062566E-3*T**2+0.17641E-6*T**3
+ +56377*T**(-1);  1500.00 Y
+  -37948.103+484.466214*T-72.3241219*T*LN(T)+18.726245E-3*T**2-1.952433E-6*T**3
+ +11063885*T**(-1);  2607.00 Y
+  -38567273.031+168605.467401*T-21329.7050475*T*LN(T)+5221.638997E-3*T**2
+ -240.245985E-6*T**3+1308.2992629E7*T**(-1);  2740.00 Y
+ -34268.304+359.432314*T-51.8816*T*LN(T);  4500.00 N !
+ 
+PARAMETER G(FCC_A1,RU:VA;0)   298.15
+ 4938.127+125.466233*T-22.9143287*T*LN(T)-4.062566E-3*T**2+0.17641E-6*T**3
++56377*T**(-1);  1500.00 Y
+ -46948.103+487.116214*T-72.3241219*T*LN(T)+18.726245E-3*T**2-1.952433E-6*T**3
++11063885*T**(-1);  2607.00 Y
+ -38576273.031+168608.117401*T-21329.7050475*T*LN(T)+5221.638997E-3*T**2
+-240.245985E-6*T**3+1308.2992629E7*T**(-1);  2740.00 Y
+-43268.304+362.082314*T-51.8816*T*LN(T);  4500.00 N !
+ 
+PARAMETER G(LIQUID,RU;0)   298.15
+ 19918.743+119.467485*T-22.9143287*T*LN(T)-4.062566E-3*T**2+0.17641E-6*T**3
++56377*T**(-1);   800.00 Y
+ 50827.232-179.818561*T+19.539341*T*LN(T)-26.524167E-3*T**2+1.667839E-6*T**3
+-3861125*T**(-1);  2607.00 Y
+-17161.807+349.673561*T-51.8816*T*LN(T);  4500.00 N !
+$ -------------------------------------
+ 
+$ S
+$ -------------------------------------
+$ Phase name changed for version 3.00 of database to ORTHORHOMBIC_S
+PARAMETER G(ORTHORHOMBIC_S,S;0) 298.15 -5198.294+53.913855*T-10.726*T*LN(T)
+ -27.3801E-3*T**2+8.179537E-6*T**3; 368.3 Y
+ -6475.706+94.182332*T-17.8693298*T*LN(T)-10.936877E-3*T**2+1.406467E-6*T**3
+ +36871*T**(-1); 1300 Y
+ -12485.546+188.304687*T-32*T*LN(T); 1301 N !
+ 
+PARAMETER G(MONOCLINIC,S;0) 298.15 -5725.422+89.544275*T-17.413*T*LN(T)
+ -9.93935E-3*T**2-0.070062E-6*T**3+1250*T**(-1); 388.36 Y
+ -7455.008+114.782945*T-21.1531404*T*LN(T)-8.566163E-3*T**2+1.112484E-6*T**3
+ +122167*T**(-1); 1300 Y
+ -11779.415+186.699065*T-32*T*LN(T); 1301 N !
+ 
+PARAMETER G(LIQUID,S;0) 298.15 -4196.575+85.63027*T-17.413*T*LN(T)
+ -9.93935E-3*T**2-0.070062E-6*T**3+1250*T**(-1); 335 Y
+ 1790361.982-44195.451432*T+7511.6194258*T*LN(T)-13985.517511E-3*T**2
+ +4838.738601E-6*T**3-79880891*T**(-1); 388.36 Y
+ -876313.954+23366.872986*T-4028.756*T*LN(T)+7954.595E-3*T**2
+ -2908.513333E-6*T**3+33980035*T**(-1); 432.25 Y
+ 454088.687-7814.670231*T+1237.001*T*LN(T)-1560.7295E-3*T**2+359.883667E-6*T**3
+ -31765395*T**(-1); 500 Y
+ 18554.561-144.895285*T+16.535*T*LN(T)-45.4119E-3*T**2+8.327402E-6*T**3
+ -2705030*T**(-1); 700 Y
+ 21243.126-113.298877*T+9.944*T*LN(T)-28.8384E-3*T**2+3.791365E-6*T**3
+ -3507570*T**(-1); 900 Y
+ 16117.849-32.79523*T-2.425*T*LN(T)-17.12545E-3*T**2+1.84974E-6*T**3
+ -3215170*T**(-1); 1300 Y
+ -6461.814+175.590536*T-32*T*LN(T); 1301 N !
+
+$ Recommended by Bosse Sundman
+PARAMETER G(BCC_A2,S:VA;0) 298.15 99801.706+53.913855*T-10.726*T*LN(T)
+ -27.3801E-3*T**2+8.179537E-6*T**3; 368.3 Y
+ 98524.294+94.182332*T-17.8693298*T*LN(T)-10.936877E-3*T**2+1.406467E-6*T**3
+ +36871*T**(-1); 1300 Y
+ 92514.454+188.304687*T-32*T*LN(T); 1301 N !
+ 
+$ Recommended by Bosse Sundman
+PARAMETER G(FCC_A1,S:VA;0) 298.15 99801.706+53.913855*T-10.726*T*LN(T)
+ -27.3801E-3*T**2+8.179537E-6*T**3; 368.3 Y
+ 98524.294+94.182332*T-17.8693298*T*LN(T)-10.936877E-3*T**2+1.406467E-6*T**3
+ +36871*T**(-1); 1300 Y
+ 92514.454+188.304687*T-32*T*LN(T); 1301 N !
+$ -------------------------------------
+ 
+$ Sb
+$ -------------------------------------
+PARAMETER G(RHOMBOHEDRAL_A7,SB;0)   298.15
+ -9242.858+156.154689*T-30.5130752*T*LN(T)+7.748768E-3*T**2-3.003415E-6*T**3
++100625*T**(-1);   903.78 Y
+-11738.83+169.485872*T-31.38*T*LN(T)+1616.849E24*T**(-9);  2000.00 N !
+ 
+PARAMETER G(LIQUID,SB;0)   298.15
+ 10579.47+134.231525*T-30.5130752*T*LN(T)+7.748768E-3*T**2-3.003415E-6*T**3
++100625*T**(-1)-174.847E-22*T**7;   903.78 Y
+8175.359+147.455986*T-31.38*T*LN(T);  2000.00 N !
+ 
+$ Revised data for Sb bct_a5 from A T Dinsdale for version 3.00 of database
+PARAMETER G(BCT_A5,SB;0)   298.15
+ 3757.142+148.154689*T-30.5130752*T*LN(T)+7.748768E-3*T**2-3.003415E-6*T**3
++100625*T**(-1);   903.78 Y
+1261.17+161.485872*T-31.38*T*LN(T)+1616.849E24*T**(-9);  2000.00 N !
+ 
+PARAMETER G(FCC_A1,SB:VA;0)   298.15
+ 10631.142+142.454689*T-30.5130752*T*LN(T)+7.748768E-3*T**2-3.003415E-6*T**3
++100625*T**(-1);   903.78 Y
+8135.17+155.785872*T-31.38*T*LN(T)+1616.849E24*T**(-9);  2000.00 N !
+ 
+PARAMETER G(BCC_A2,SB:VA;0)   298.15
+ 10631.142+141.054689*T-30.5130752*T*LN(T)+7.748768E-3*T**2-3.003415E-6*T**3
++100625*T**(-1);   903.78 Y
+8135.17+154.385872*T-31.38*T*LN(T)+1616.849E24*T**(-9);  2000.00 N !
+ 
+PARAMETER G(HCP_A3,SB:VA;0)   298.15
+ 10631.142+143.154689*T-30.5130752*T*LN(T)+7.748768E-3*T**2-3.003415E-6*T**3
++100625*T**(-1);   903.78 Y
+8135.17+156.485872*T-31.38*T*LN(T)+1616.849E24*T**(-9);  2000.00 N !
+$ -------------------------------------
+ 
+$ Sc
+$ -------------------------------------
+PARAMETER G(HCP_A3,SC:VA;0)   298.15
+ -8689.547+153.48097*T-28.1882*T*LN(T)+3.21892E-3*T**2-1.64531E-6*T**3
++72177*T**(-1);   800.00 Y
+-7511.295+132.759582*T-24.9132*T*LN(T)-0.573295E-3*T**2-0.859345E-6*T**3;
+ 1608.00 Y
+ 261143.04-1817.922454*T+241.4410508*T*LN(T)-117.529396E-3*T**2+8.7398E-6*T**3
+-50607159*T**(-1);  2000.00 Y
+-30515.246+286.474338*T-44.2249*T*LN(T);  3200.00 N !
+ 
+PARAMETER G(BCC_A2,SC:VA;0)   298.15
+ -6709.819+152.456835*T-28.1882*T*LN(T)+3.21892E-3*T**2-1.64531E-6*T**3
++72177*T**(-1);   800.00 Y
+-5531.567+131.735447*T-24.9132*T*LN(T)-0.573295E-3*T**2-0.859345E-6*T**3;
+ 1000.00 Y
+ 230161.408-2004.054685*T+276.7666402*T*LN(T)-167.120107E-3*T**2
++15.637371E-6*T**3-33783257*T**(-1);  1608.00 Y
+-25928.011+283.642312*T-44.2249*T*LN(T);  3200.00 N !
+ 
+PARAMETER G(LIQUID,SC;0)   298.15
+ 6478.66+45.427539*T-10.7967803*T*LN(T)-20.636524E-3*T**2+2.13106E-6*T**3
+-158106*T**(-1);  1608.00 Y
+-11832.111+275.871695*T-44.2249*T*LN(T);  3200.00 N !
+
+$ Cacciamani G; Riani P; Borzone G; Parodi N; Saccone A; Ferro R;
+$ Pisch A; Schmid-Fetzer R;
+$ Intermetallics, 7 (1), 101-108 (1999).
+$ "Thermodynamic measurements and assessment of the al-sc system"
+PARAMETER G(FCC_A1,SC:VA;0)   298.15
+ -3689.547+153.48097*T-28.1882*T*LN(T)+3.21892E-3*T**2-1.64531E-6*T**3
++72177*T**(-1);   800.00 Y
+-2511.295+132.759582*T-24.9132*T*LN(T)-0.573295E-3*T**2-0.859345E-6*T**3;
+ 1608.00 Y
+ 266143.04-1817.922454*T+241.4410508*T*LN(T)-117.529396E-3*T**2+8.7398E-6*T**3
+-50607159*T**(-1);  2000.00 Y
+-25515.246+286.474338*T-44.2249*T*LN(T);  3200.00 N !
+
+$ From Susanne Norgren, Thesis, KTH 2000
+PARAMETER G(DHCP,SC;0)   298.15
+ -7489.547+153.8966955*T-28.1882*T*LN(T)+3.21892E-3*T**2-1.64531E-6*T**3
++72177*T**(-1);   800.00 Y
+-6311.295+133.1753075*T-24.9132*T*LN(T)-0.573295E-3*T**2-0.859345E-6*T**3;
+ 1608.00 Y
+ 262343.04-1817.506729*T+241.4410508*T*LN(T)-117.529396E-3*T**2+8.7398E-6*T**3
+-50607159*T**(-1);  2000.00 Y
+-29315.246+286.8900635*T-44.2249*T*LN(T);  3200.00 N !
+$ -------------------------------------
+ 
+$ Se
+$ -------------------------------------
+PARAMETER G(HEXAGONAL_A8,SE;0)   298.15
+ -9376.371+174.205877*T-33.6527*T*LN(T)+24.24314E-3*T**2-15.318461E-6*T**3
++102249*T**(-1);   494.00 Y
+ -37546.134+507.111538*T-81.2006585*T*LN(T)+37.144892E-3*T**2-5.611026E-6*T**3
++2614263*T**(-1);   800.00 Y
+-12193.47+197.770166*T-35.1456*T*LN(T);  1000.00 N !
+ 
+PARAMETER G(LIQUID,SE;0)   298.15
+ 50533.347-1178.288242*T+194.1074389*T*LN(T)-390.268991E-3*T**2
++119.219297E-6*T**3-2224398*T**(-1);   494.00 Y
+-5228.304+183.72559*T-35.1456*T*LN(T);  1000.00 N !
+$ -------------------------------------
+ 
+$ Si
+$ -------------------------------------
+PARAMETER G(DIAMOND_A4,SI;0)   298.15
+ -8162.609+137.236859*T-22.8317533*T*LN(T)-1.912904E-3*T**2-0.003552E-6*T**3
++176667*T**(-1);  1687.00 Y
+-9457.642+167.281367*T-27.196*T*LN(T)-420.369E28*T**(-9);  3600.00 N !
+ 
+PARAMETER G(LIQUID,SI;0)   298.15
+ 42533.751+107.13742*T-22.8317533*T*LN(T)-1.912904E-3*T**2-0.003552E-6*T**3
++176667*T**(-1)+209.307E-23*T**7;  1687.00 Y
+40370.523+137.722298*T-27.196*T*LN(T);  3600.00 N !
+ 
+PARAMETER G(BCC_A2,SI:VA;0)   298.15
+ 38837.391+114.736859*T-22.8317533*T*LN(T)-1.912904E-3*T**2-0.003552E-6*T**3
++176667*T**(-1);  1687.00 Y
+37542.358+144.781367*T-27.196*T*LN(T)-420.369E28*T**(-9);  3600.00 N !
+ 
+PARAMETER G(FCC_A1,SI:VA;0)   298.15
+ 42837.391+115.436859*T-22.8317533*T*LN(T)-1.912904E-3*T**2-0.003552E-6*T**3
++176667*T**(-1);  1687.00 Y
+41542.358+145.481367*T-27.196*T*LN(T)-420.369E28*T**(-9);  3600.00 N !
+ 
+PARAMETER G(CBCC_A12,SI:VA;0)   298.15
+ 42045.391+116.859859*T-22.8317533*T*LN(T)-1.912904E-3*T**2-0.003552E-6*T**3
++176667*T**(-1);  1687.00 Y
+40750.358+146.904367*T-27.196*T*LN(T)-420.369E28*T**(-9);  3600.00 N !
+ 
+PARAMETER G(CUB_A13,SI:VA;0)   298.15
+ 39116.391+116.859859*T-22.8317533*T*LN(T)-1.912904E-3*T**2-0.003552E-6*T**3
++176667*T**(-1);  1687.00 Y
+37821.358+146.904367*T-27.196*T*LN(T)-420.369E28*T**(-9);  3600.00 N !
+ 
+PARAMETER G(HCP_A3,SI:VA;0)   298.15
+ 41037.391+116.436859*T-22.8317533*T*LN(T)-1.912904E-3*T**2-0.003552E-6*T**3
++176667*T**(-1);  1687.00 Y
+39742.358+146.481367*T-27.196*T*LN(T)-420.369E28*T**(-9);  3600.00 N !
+
+PARAMETER G(HCP_ZN,SI:VA;0)   298.15
+ 41038.391+116.436859*T-22.8317533*T*LN(T)-1.912904E-3*T**2-0.003552E-6*T**3
++176667*T**(-1);  1687.00 Y
+39743.358+146.481367*T-27.196*T*LN(T)-420.369E28*T**(-9);  3600.00 N !
+$ -------------------------------------
+ 
+$ Sm
+$ -------------------------------------
+PARAMETER G(RHOMB_C19,SM;0)   298.15
+ -3872.013-32.10748*T-1.6485*T*LN(T)-50.254E-3*T**2+10.10345E-6*T**3
+-82168*T**(-1);   700.00 Y
+ -50078.215+627.869894*T-102.665*T*LN(T)+47.4522E-3*T**2-7.538383E-6*T**3
++3861770*T**(-1);  1190.00 Y
+ 289719.819-2744.509764*T+381.4198202*T*LN(T)-254.986338E-3*T**2
++27.512152E-6*T**3-40102102*T**(-1);  1345.00 Y
+-23056.079+282.194375*T-50.208*T*LN(T);  2100.00 N !
+ 
+$ Xuping Su, Weijing Zhang and Zhenmin Du
+$ J. Alloys and Compounds 1998, 278, 182-4
+PARAMETER G(HCP_A3,SM:VA;0)   298.15
+ -3802.0356-32.176971*T-1.6485*T*LN(T)-50.254E-3*T**2+10.10345E-6*T**3
+-82168*T**(-1);   700.00 Y
+ -50008.2376+627.800403*T-102.665*T*LN(T)+47.4522E-3*T**2-7.538383E-6*T**3
++3861770*T**(-1);  1190.00 Y
+ 289789.7964-2744.579255*T+381.4198202*T*LN(T)-254.986338E-3*T**2
++27.512152E-6*T**3-40102102*T**(-1);  1345.00 Y
+-22986.1016+282.124884*T-50.208*T*LN(T);  2100.00 N !
+ 
+PARAMETER G(BCC_A2,SM:VA;0)   298.15
+ -4368.72+55.972523*T-16.9298494*T*LN(T)-25.446016E-3*T**2+3.579527E-6*T**3
++94209*T**(-1);  1190.00 Y
+-15957.862+253.121044*T-46.9445*T*LN(T);  1345.00 Y
+ 111191.653-624.680805*T+71.6856914*T*LN(T)-47.314968E-3*T**2+3.329865E-6*T**3
+-24870276*T**(-1);  2100.00 N !
+ 
+PARAMETER G(LIQUID,SM;0)   298.15
+ 3468.783+20.117456*T-11.6968284*T*LN(T)-32.418177E-3*T**2+4.544272E-6*T**3
++23528*T**(-1);  1190.00 Y
+-11728.229+273.487076*T-50.208*T*LN(T);  2100.00 N !
+$ -------------------------------------
+ 
+$ Sn
+$ -------------------------------------
+PARAMETER G(BCT_A5,SN;0)   100.00
+ -7958.517+122.765451*T-25.858*T*LN(T)+0.51185E-3*T**2-3.192767E-6*T**3
++18440*T**(-1);   250.00 Y
+ -5855.135+65.443315*T-15.961*T*LN(T)-18.8702E-3*T**2+3.121167E-6*T**3
+-61960*T**(-1);   505.08 Y
+ 2524.724+4.005269*T-8.2590486*T*LN(T)-16.814429E-3*T**2+2.623131E-6*T**3
+-1081244*T**(-1)-123.07E23*T**(-9);   800.00 Y
+-8256.959+138.99688*T-28.4512*T*LN(T)-123.07E23*T**(-9);  3000.00 N !
+ 
+PARAMETER G(DIAMOND_A4,SN;0)   100.00
+ -9579.608+114.007785*T-22.972*T*LN(T)-8.13975E-3*T**2+2.7288E-6*T**3
++25615*T**(-1);   298.15 Y
+ -9063.001+104.84654*T-21.5750771*T*LN(T)-8.575282E-3*T**2+1.784447E-6*T**3
+-2544*T**(-1);   800.00 Y
+-10909.351+147.396535*T-28.4512*T*LN(T);  3000.00 N !
+ 
+PARAMETER G(LIQUID,SN;0)   100.00
+ -855.425+108.677684*T-25.858*T*LN(T)+0.51185E-3*T**2-3.192767E-6*T**3
++18440*T**(-1)+147.031E-20*T**7;   250.00 Y
+ 1247.957+51.355548*T-15.961*T*LN(T)-18.8702E-3*T**2+3.121167E-6*T**3
+-61960*T**(-1)+147.031E-20*T**7;   505.08 Y
+ 9496.31-9.809114*T-8.2590486*T*LN(T)-16.814429E-3*T**2+2.623131E-6*T**3
+-1081244*T**(-1);   800.00 Y
+-1285.372+125.182498*T-28.4512*T*LN(T);  3000.00 N !
+ 
+$ Data from Fecht et al. Metall. Trans. A, 1989, 20A, 795-803
+$ Data changed in version 3.00 of database
+PARAMETER G(FCC_A1,SN:VA;0)   298.15
+ -345.135+56.983315*T-15.961*T*LN(T)-18.8702E-3*T**2+3.121167E-6*T**3
+-61960*T**(-1);   505.08 Y
+ 8034.724-4.454731*T-8.2590486*T*LN(T)-16.814429E-3*T**2+2.623131E-6*T**3
+-1081244*T**(-1)-123.07E23*T**(-9);   800.00 Y
+-2746.959+130.53688*T-28.4512*T*LN(T)-123.07E23*T**(-9);  3000.00 N !
+  
+$ Source of data: Unpublished work - Himo Ansara 
+PARAMETER G(HCP_A3,SN:VA;0)   298.15
+  -1955.135+57.797315*T-15.961*T*LN(T)-18.8702E-3*T**2+3.121167E-6*T**3
+ -61960*T**(-1);   505.08 Y
+  6424.724-3.640731*T-8.2590486*T*LN(T)-16.814429E-3*T**2+2.623131E-6*T**3
+ -1081244*T**(-1)-123.07E23*T**(-9);   800.00 Y
+ -4356.959+131.35088*T-28.4512*T*LN(T)-123.07E23*T**(-9);  3000.00 N !
+ 
+PARAMETER G(HCP_ZN,SN:VA;0)   298.15
+  -1950.135+57.797315*T-15.961*T*LN(T)-18.8702E-3*T**2+3.121167E-6*T**3
+ -61960*T**(-1);   505.08 Y
+  6429.724-3.640731*T-8.2590486*T*LN(T)-16.814429E-3*T**2+2.623131E-6*T**3
+ -1081244*T**(-1)-123.07E23*T**(-9);   800.00 Y
+ -4351.959+131.35088*T-28.4512*T*LN(T)-123.07E23*T**(-9);  3000.00 N !
+ 
+PARAMETER G(RHOMBOHEDRAL_A7,SN;0)   100.00
+ -5923.517+122.765451*T-25.858*T*LN(T)+0.51185E-3*T**2-3.192767E-6*T**3
++18440*T**(-1);   250.00 Y
+ -3820.135+65.443315*T-15.961*T*LN(T)-18.8702E-3*T**2+3.121167E-6*T**3
+-61960*T**(-1);   505.08 Y
+ 4559.724+4.005269*T-8.2590486*T*LN(T)-16.814429E-3*T**2+2.623131E-6*T**3
+-1081244*T**(-1)-123.07E23*T**(-9);   800.00 Y
+-6221.959+138.99688*T-28.4512*T*LN(T)-123.07E23*T**(-9);  3000.00 N !
+ 
+PARAMETER G(BCC_A2,SN:VA;0)   100.00
+ -3558.517+116.765451*T-25.858*T*LN(T)+0.51185E-3*T**2-3.192767E-6*T**3
++18440*T**(-1);   250.00 Y
+ -1455.135+59.443315*T-15.961*T*LN(T)-18.8702E-3*T**2+3.121167E-6*T**3
+-61960*T**(-1);   505.08 Y
+ 6924.724-1.994731*T-8.2590486*T*LN(T)-16.814429E-3*T**2+2.623131E-6*T**3
+-1081244*T**(-1)-123.07E23*T**(-9);   800.00 Y
+-3856.959+132.99688*T-28.4512*T*LN(T)-123.07E23*T**(-9);  3000.00 N !
+
+$ Source of data: Unpublished assessment of the In-Sn system
+$ Himo Ansara 
+PARAMETER G(TETRAGONAL_A6,SN;0)   298.15
+  -468.135+57.181195*T-15.961*T*LN(T)-18.8702E-3*T**2+3.121167E-6*T**3
+ -61960*T**(-1);   505.08 Y
+  7911.724-4.256851*T-8.2590486*T*LN(T)-16.814429E-3*T**2+2.623131E-6*T**3
+ -1081244*T**(-1)-123.07E23*T**(-9);   800.00 Y
+ -2869.959+130.73476*T-28.4512*T*LN(T)-123.07E23*T**(-9);  3000.00 N !
+
+$ Source of data: J Miettinen, CALPHAD to be published
+PARAMETER G(CBCC_A12,SN:VA;0)   100.00
+ -5958.517+122.765451*T-25.858*T*LN(T)+0.51185E-3*T**2-3.192767E-6*T**3
++18440*T**(-1);   250.00 Y
+ -3855.135+65.443315*T-15.961*T*LN(T)-18.8702E-3*T**2+3.121167E-6*T**3
+-61960*T**(-1);   505.08 Y
+ 4524.724+4.005269*T-8.2590486*T*LN(T)-16.814429E-3*T**2+2.623131E-6*T**3
+-1081244*T**(-1)-123.07E23*T**(-9);   800.00 Y
+-6256.959+138.99688*T-28.4512*T*LN(T)-123.07E23*T**(-9);  3000.00 N !
+
+$ Source of data: J Miettinen, CALPHAD to be published
+PARAMETER G(CUB_A13,SN:VA;0)   100.00
+ -5958.517+122.765451*T-25.858*T*LN(T)+0.51185E-3*T**2-3.192767E-6*T**3
++18440*T**(-1);   250.00 Y
+ -3855.135+65.443315*T-15.961*T*LN(T)-18.8702E-3*T**2+3.121167E-6*T**3
+-61960*T**(-1);   505.08 Y
+ 4524.724+4.005269*T-8.2590486*T*LN(T)-16.814429E-3*T**2+2.623131E-6*T**3
+-1081244*T**(-1)-123.07E23*T**(-9);   800.00 Y
+-6256.959+138.99688*T-28.4512*T*LN(T)-123.07E23*T**(-9);  3000.00 N !
+$ -------------------------------------
+ 
+$ Sr
+$ -------------------------------------
+PARAMETER G(FCC_A1,SR:VA;0)   298.15
+ -7532.367+107.183879*T-23.905*T*LN(T)-4.61225E-3*T**2-0.167477E-6*T**3
+-2055*T**(-1);   820.00 Y
+ -13380.102+153.196104*T-30.0905432*T*LN(T)-3.251266E-3*T**2+0.184189E-6*T**3
++850134*T**(-1);  3000.00 N !
+ 
+PARAMETER G(BCC_A2,SR:VA;0)   298.15
+ -6779.234+116.583654*T-25.6708365*T*LN(T)-3.126762E-3*T**2+0.22965E-6*T**3
++27649*T**(-1);   820.00 Y
+ -6970.594+122.067301*T-26.57*T*LN(T)-1.9493E-3*T**2-0.017895E-6*T**3
++16495*T**(-1);  1050.00 Y
+ 8168.357+0.423037*T-9.7788593*T*LN(T)-9.539908E-3*T**2+0.520221E-6*T**3
+-2414794*T**(-1);  3000.00 N !
+ 
+PARAMETER G(LIQUID,SR;0)   298.15
+ 2194.997-10.118994*T-5.0668978*T*LN(T)-31.840595E-3*T**2+4.981237E-6*T**3
+-265559*T**(-1);  1050.00 Y
+-10855.29+213.406219*T-39.463*T*LN(T);  3000.00 N !
+ 
+PARAMETER G(HCP_A3,SR:VA;0)   298.15
+ -7282.367+107.883879*T-23.905*T*LN(T)-4.61225E-3*T**2-0.167477E-6*T**3
+-2055*T**(-1);   820.00 Y
+ -13130.102+153.896104*T-30.0905432*T*LN(T)-3.251266E-3*T**2+0.184189E-6*T**3
++850134*T**(-1);  3000.00 N !
+$ -------------------------------------
+ 
+$ Ta
+$ -------------------------------------
+PARAMETER G(BCC_A2,TA:VA;0)   298.15
+ -7285.889+119.139857*T-23.7592624*T*LN(T)-2.623033E-3*T**2+0.170109E-6*T**3
+-3293*T**(-1);  1300.00 Y
+ -22389.955+243.88676*T-41.137088*T*LN(T)+6.167572E-3*T**2-0.655136E-6*T**3
++2429586*T**(-1);  2500.00 Y
+ 229382.886-722.59722*T+78.5244752*T*LN(T)-17.983376E-3*T**2+0.195033E-6*T**3
+-93813648*T**(-1);  3290.00 Y
+ -1042384.014+2985.491246*T-362.1591318*T*LN(T)+43.117795E-3*T**2
+-1.055148E-6*T**3+554714342*T**(-1);  6000.00 N !
+ 
+PARAMETER G(LIQUID,TA;0)   298.15
+ 21875.086+111.561128*T-23.7592624*T*LN(T)-2.623033E-3*T**2+0.170109E-6*T**3
+-3293*T**(-1);  1000.00 Y
+ 43884.339-61.981795*T+0.0279523*T*LN(T)-12.330066E-3*T**2+0.614599E-6*T**3
+-3523338*T**(-1);  3290.00 Y
+-6314.543+258.110873*T-41.84*T*LN(T);  6000.00 N !
+ 
+PARAMETER G(FCC_A1,TA:VA;0)   298.15
+ 8714.111+120.839857*T-23.7592624*T*LN(T)-2.623033E-3*T**2+0.170109E-6*T**3
+-3293*T**(-1);  1300.00 Y
+ -6389.955+245.58676*T-41.137088*T*LN(T)+6.167572E-3*T**2-0.655136E-6*T**3
++2429586*T**(-1);  2500.00 Y
+ 245382.886-720.89722*T+78.5244752*T*LN(T)-17.983376E-3*T**2+0.195033E-6*T**3
+-93813648*T**(-1);  3290.00 Y
+ -1026384.014+2987.191246*T-362.1591318*T*LN(T)+43.117795E-3*T**2
+-1.055148E-6*T**3+554714342*T**(-1);  6000.00 N !
+ 
+PARAMETER G(HCP_A3,TA:VA;0)   298.15
+ 4714.111+121.539857*T-23.7592624*T*LN(T)-2.623033E-3*T**2+0.170109E-6*T**3
+-3293*T**(-1);  1300.00 Y
+ -10389.955+246.28676*T-41.137088*T*LN(T)+6.167572E-3*T**2-0.655136E-6*T**3
++2429586*T**(-1);  2500.00 Y
+ 241382.886-720.19722*T+78.5244752*T*LN(T)-17.983376E-3*T**2+0.195033E-6*T**3
+-93813648*T**(-1);  3290.00 Y
+ -1030384.014+2987.891246*T-362.1591318*T*LN(T)+43.117795E-3*T**2
+-1.055148E-6*T**3+554714342*T**(-1);  6000.00 N !
+$ -------------------------------------
+ 
+$ Tb
+$ -------------------------------------
+PARAMETER G(HCP_A3,TB:VA;0)   298.15
+ -20842.158+409.309555*T-77.5006*T*LN(T)+83.2265E-3*T**2-25.672833E-6*T**3
++562430*T**(-1);   600.00 Y
+ -8772.606+102.61162*T-25.8659*T*LN(T)-2.757005E-3*T**2-0.805838E-6*T**3
++172355*T**(-1);  1200.00 Y
+-7944.942+101.7776*T-25.9584*T*LN(T)-1.676335E-3*T**2-1.067632E-6*T**3;
+ 1562.00 Y
+ -265240.309+1456.042685*T-200.2156949*T*LN(T)+41.615159E-3*T**2
+-2.044697E-6*T**3+65043790*T**(-1);  3000.00 N !
+ 
+PARAMETER G(BCC_A2,TB:VA;0)   298.15
+ -16674.323+406.656848*T-77.5006*T*LN(T)+83.2265E-3*T**2-25.672833E-6*T**3
++562430*T**(-1);   600.00 Y
+ -4604.771+99.958913*T-25.8659*T*LN(T)-2.757005E-3*T**2-0.805838E-6*T**3
++172355*T**(-1);  1200.00 Y
+ 633060.245-5157.777795*T+706.5805957*T*LN(T)-373.763517E-3*T**2
++34.100235E-6*T**3-103233571*T**(-1);  1562.00 Y
+-23398.029+257.388486*T-46.4842*T*LN(T);  3000.00 N !
+ 
+PARAMETER G(LIQUID,TB;0)   298.15
+ 3945.831+29.867521*T-14.252646*T*LN(T)-20.466105E-3*T**2+2.17475E-6*T**3
+-160724*T**(-1);  1562.00 Y
+-13247.649+251.16889*T-46.4842*T*LN(T);  3000.00 N !
+$ -------------------------------------
+ 
+$ Tc
+$ -------------------------------------
+PARAMETER G(HCP_A3,TC:VA;0)   298.15
+-7947.794+132.5101*T-24.3394*T*LN(T)-2.954747E-3*T**2+63855*T**(-1);  2430.00 Y
+-47759.99+318.286*T-47*T*LN(T)+663.829E30*T**(-9);  4000.00 N !
+ 
+PARAMETER G(FCC_A1,TC:VA;0)   298.15
+2052.206+131.0101*T-24.3394*T*LN(T)-2.954747E-3*T**2+63855*T**(-1);  2430.00 Y
+-37759.99+316.786*T-47*T*LN(T)+663.829E30*T**(-9);  4000.00 N !
+ 
+PARAMETER G(BCC_A2,TC:VA;0)   298.15
+10052.206+128.0101*T-24.3394*T*LN(T)-2.954747E-3*T**2+63855*T**(-1);  2430.00 Y
+-29759.99+313.786*T-47*T*LN(T)+663.829E30*T**(-9);  4000.00 N !
+ 
+PARAMETER G(LIQUID,TC;0)   298.15
+ 22454.34+120.1971*T-24.3394*T*LN(T)-2.954747E-3*T**2+63855*T**(-1)
+-962.385E-24*T**7;  2430.00 Y
+-12221.9+303.7538*T-47*T*LN(T);  4000.00 N !
+$ -------------------------------------
+ 
+$ Te
+$ -------------------------------------
+$ Data for Te based on published values by Davydov, Rand and Argent
+$ CALPHAD, 1995, 19(3), 375
+$ Data changed for version 3.00 of database
+PARAMETER G(HEXAGONAL_A8,TE;0)   298.15
+ -10544.679+183.372894*T-35.6687*T*LN(T)+15.83435E-3*T**2-5.240417E-6*T**3
++155015*T**(-1);   722.66 Y
+ 9160.595-129.265373*T+13.004*T*LN(T)-36.2361E-3*T**2+5.006367E-6*T**3
+-1286810*T**(-1);  1150.00 Y
+-12781.349+174.901226*T-32.5596*T*LN(T);  1600.00 N !
+
+$ Data for Te based on published values by Davydov, Rand and Argent
+$ CALPHAD, 1995, 19(3), 375
+$ Data changed for version 3.00 of database
+PARAMETER G(LIQUID,TE;0)   298.15
+ -17554.731+685.8776386*T-126.318*T*LN(T)+221.9435E-3*T**2-94.2075E-6*T**3
++827930*T**(-1);   626.49 Y
+ -3165763.484+46756.3570347*T-7196.41*T*LN(T)+7097.75E-3*T**2
+-1306.928333E-6*T**3+258051000*T**(-1);   722.66 Y
+ 180326.959-1500.5790943*T+202.743*T*LN(T)-142.016E-3*T**2+16.129733E-6*T**3
+-24238450*T**(-1);  1150.00 Y
+6328.687+148.7082987*T-32.5596*T*LN(T);  1600.00 N !
+$ -------------------------------------
+ 
+$ Th
+$ -------------------------------------
+PARAMETER G(FCC_A1,TH:VA;0)   298.15
+ -7732.08+116.273975*T-24.841*T*LN(T)-2.36725E-3*T**2-0.52883E-6*T**3
++13010*T**(-1);  1633.00 Y
+ -37352.871+236.906118*T-39.107*T*LN(T)-3.58025E-3*T**2+0.236893E-6*T**3
++7981000*T**(-1);  2900.00 Y
+-33353.313+283.231045*T-46.024*T*LN(T);  4000.00 N !
+ 
+PARAMETER G(BCC_A2,TH:VA;0)   298.15
+ -2321.06+133.531195*T-28.244*T*LN(T)+0.43775E-3*T**2-0.53048E-6*T**3
++91190*T**(-1);  1633.00 Y
+ -115978.348+800.909049*T-116.453*T*LN(T)+30.98E-3*T**2-2.536883E-6*T**3
++27512600*T**(-1);  2023.00 Y
+ -33602.796+208.774709*T-35.813*T*LN(T)-3.46655E-3*T**2+0.166067E-6*T**3
++11876950*T**(-1);  3600.00 Y
+-34333.615+283.181494*T-46.024*T*LN(T);  4000.00 N !
+ 
+PARAMETER G(LIQUID,TH;0)   298.15
+ 5031.109+110.886346*T-24.987*T*LN(T)-1.68345E-3*T**2-0.909067E-6*T**3
++10865*T**(-1);  1499.80 Y
+ -15602.847+127.657716*T-24.03*T*LN(T)-13.6421E-3*T**2+1.210117E-6*T**3
++7111100*T**(-1);  2014.50 Y
+-17273.382+275.001274*T-46.024*T*LN(T);  4000.00 N !
+$ -------------------------------------
+ 
+$ Ti
+$ -------------------------------------
+PARAMETER G(HCP_A3,TI:VA;0)   298.15
+ -8059.921+133.615208*T-23.9933*T*LN(T)-4.777975E-3*T**2+0.106716E-6*T**3
++72636*T**(-1);   900.00 Y
+ -7811.815+132.988068*T-23.9887*T*LN(T)-4.2033E-3*T**2-0.090876E-6*T**3
++42680*T**(-1);  1155.00 Y
+ 908.837+66.976538*T-14.9466*T*LN(T)-8.1465E-3*T**2+0.202715E-6*T**3
+-1477660*T**(-1);  1941.00 Y
+ -124526.786+638.806871*T-87.2182461*T*LN(T)+8.204849E-3*T**2-0.304747E-6*T**3
++36699805*T**(-1);  4000.00 N !
+ 
+PARAMETER G(BCC_A2,TI:VA;0)   298.15
+ -1272.064+134.71418*T-25.5768*T*LN(T)-0.663845E-3*T**2-0.278803E-6*T**3
++7208*T**(-1);  1155.00 Y
+ 6667.385+105.366379*T-22.3771*T*LN(T)+1.21707E-3*T**2-0.84534E-6*T**3
+-2002750*T**(-1);  1941.00 Y
+ 26483.26-182.426471*T+19.0900905*T*LN(T)-22.00832E-3*T**2+1.228863E-6*T**3
++1400501*T**(-1);  4000.00 N !
+ 
+PARAMETER G(LIQUID,TI;0)   298.15
+ 4134.494+126.63427*T-23.9933*T*LN(T)-4.777975E-3*T**2+0.106716E-6*T**3
++72636*T**(-1);   900.00 Y
+ 4382.601+126.00713*T-23.9887*T*LN(T)-4.2033E-3*T**2-0.090876E-6*T**3
++42680*T**(-1);  1155.00 Y
+ 13103.253+59.9956*T-14.9466*T*LN(T)-8.1465E-3*T**2+0.202715E-6*T**3
+-1477660*T**(-1);  1300.00 Y
+ 369519.198-2554.0225*T+342.059267*T*LN(T)-163.409355E-3*T**2+12.457117E-6*T**3
+-67034516*T**(-1);  1941.00 Y
+-19887.066+298.7367*T-46.29*T*LN(T);  4000.00 N !
+ 
+PARAMETER G(FCC_A1,TI:VA;0)   298.15
+ -2059.921+133.515208*T-23.9933*T*LN(T)-4.777975E-3*T**2+0.106716E-6*T**3
++72636*T**(-1);   900.00 Y
+ -1811.815+132.888068*T-23.9887*T*LN(T)-4.2033E-3*T**2-0.090876E-6*T**3
++42680*T**(-1);  1155.00 Y
+ 6908.837+66.876538*T-14.9466*T*LN(T)-8.1465E-3*T**2+0.202715E-6*T**3
+-1477660*T**(-1);  1941.00 Y
+ -118526.786+638.706871*T-87.2182461*T*LN(T)+8.204849E-3*T**2-0.304747E-6*T**3
++36699805*T**(-1);  4000.00 N !
+ 
+PARAMETER G(CBCC_A12,TI:VA;0)   298.15
+ -3457.721+133.615208*T-23.9933*T*LN(T)-4.777975E-3*T**2+0.106716E-6*T**3
++72636*T**(-1);   900.00 Y
+ -3209.615+132.988068*T-23.9887*T*LN(T)-4.2033E-3*T**2-0.090876E-6*T**3
++42680*T**(-1);  1155.00 Y
+ 5511.037+66.976538*T-14.9466*T*LN(T)-8.1465E-3*T**2+0.202715E-6*T**3
+-1477660*T**(-1);  1941.00 Y
+ -119924.586+638.806871*T-87.2182461*T*LN(T)+8.204849E-3*T**2-0.304747E-6*T**3
++36699805*T**(-1);  4000.00 N !
+ 
+PARAMETER G(CUB_A13,TI:VA;0)   298.15
+ -528.721+133.615208*T-23.9933*T*LN(T)-4.777975E-3*T**2+0.106716E-6*T**3
++72636*T**(-1);   900.00 Y
+ -280.615+132.988068*T-23.9887*T*LN(T)-4.2033E-3*T**2-0.090876E-6*T**3
++42680*T**(-1);  1155.00 Y
+ 8440.037+66.976538*T-14.9466*T*LN(T)-8.1465E-3*T**2+0.202715E-6*T**3
+-1477660*T**(-1);  1941.00 Y
+ -116995.586+638.806871*T-87.2182461*T*LN(T)+8.204849E-3*T**2-0.304747E-6*T**3
++36699805*T**(-1);  4000.00 N !
+ 
+PARAMETER G(DIAMOND_A4,TI;0)   298.15
+ 16940.079+133.615208*T-23.9933*T*LN(T)-4.777975E-3*T**2+0.106716E-6*T**3
++72636*T**(-1);   900.00 Y
+ 17188.185+132.988068*T-23.9887*T*LN(T)-4.2033E-3*T**2-0.090876E-6*T**3
++42680*T**(-1);  1155.00 Y
+ 25908.837+66.976538*T-14.9466*T*LN(T)-8.1465E-3*T**2+0.202715E-6*T**3
+-1477660*T**(-1);  1941.00 Y
+ -99526.786+638.806871*T-87.2182461*T*LN(T)+8.204849E-3*T**2-0.304747E-6*T**3
++36699805*T**(-1);  4000.00 N !
+
+$ Data from COST507 database
+PARAMETER G(BCT_A5,TI;0)   298.15
+ -3457.721+133.615208*T-23.9933*T*LN(T)-4.777975E-3*T**2+0.106716E-6*T**3
++72636*T**(-1);   900.00 Y
+ -3209.615+132.988068*T-23.9887*T*LN(T)-4.2033E-3*T**2-0.090876E-6*T**3
++42680*T**(-1);  1155.00 Y
+ 5511.037+66.976538*T-14.9466*T*LN(T)-8.1465E-3*T**2+0.202715E-6*T**3
+-1477660*T**(-1);  1941.00 Y
+ -119924.586+638.806871*T-87.2182461*T*LN(T)+8.204849E-3*T**2-0.304747E-6*T**3
++36699805*T**(-1);  3000.00 N !
+ 
+$ -------------------------------------
+ 
+$ Tl
+$ -------------------------------------
+PARAMETER G(HCP_A3,TL:VA;0)   200.00
+ -8104.038+107.140405*T-25.2274*T*LN(T)-3.3063E-3*T**2-0.121807E-6*T**3
++42058*T**(-1);   577.00 Y
+ -15406.859+196.771926*T-38.4130658*T*LN(T)+5.228106E-3*T**2-0.519136E-6*T**3
++729665*T**(-1);  1800.00 N !
+ 
+PARAMETER G(BCC_A2,TL:VA;0)   200.00
+ -9194.493+150.019517*T-33.0508*T*LN(T)+17.2318E-3*T**2-10.115933E-6*T**3
++82153*T**(-1);   577.00 Y
+ -41836.403+482.633817*T-79.2926704*T*LN(T)+26.042993E-3*T**2-2.359101E-6*T**3
++3507810*T**(-1);  1800.00 N !
+ 
+PARAMETER G(LIQUID,TL;0)   200.00
+ -946.623+0.755649*T-7.44455*T*LN(T)-44.350292E-3*T**2+14.248046E-6*T**3
+-54228*T**(-1);   577.00 Y
+ -614.74+98.472609*T-25.8437*T*LN(T)-0.83662E-3*T**2+0.000009E-6*T**3
+-612570*T**(-1);  1800.00 N !
+ 
+PARAMETER G(FCC_A1,TL:VA;0)   200.00
+ -7794.038+107.140405*T-25.2274*T*LN(T)-3.3063E-3*T**2-0.121807E-6*T**3
++42058*T**(-1);   577.00 Y
+ -15096.859+196.771926*T-38.4130658*T*LN(T)+5.228106E-3*T**2-0.519136E-6*T**3
++729665*T**(-1);  1800.00 N !
+$ -------------------------------------
+ 
+$ Tm
+$ -------------------------------------
+PARAMETER G(HCP_A3,TM:VA;0)   298.15
+ -10016.715+151.037648*T-34.3664974*T*LN(T)+12.110965E-3*T**2-3.831156E-6*T**3
++95982*T**(-1);   700.00 Y
+ -14701.965+147.957496*T-32.1951269*T*LN(T)+0.444753E-3*T**2-0.396694E-6*T**3
++1091664*T**(-1);  1600.00 Y
+-8669.227+97.98144*T-25.1816969*T*LN(T)-3.384563E-3*T**2;  1818.00 Y
+ 727125.608-4147.400632*T+534.082763*T*LN(T)-190.93039E-3*T**2
++11.689185E-6*T**3-180382220*T**(-1);  2300.00 N !
+ 
+PARAMETER G(LIQUID,TM;0)   298.15
+ 3182.534+144.479977*T-34.3664974*T*LN(T)+12.110965E-3*T**2-3.831156E-6*T**3
++95982*T**(-1);   600.00 Y
+ 22640.028-126.738485*T+6.8744933*T*LN(T)-25.487085E-3*T**2+2.288172E-6*T**3
+-1585412*T**(-1);  1818.00 Y
+-10090.305+214.184413*T-41.37976*T*LN(T);  2300.00 N !
+ 
+$ U
+PARAMETER G(ORTHORHOMBIC_A20,U;0)   298.15
+ -8407.734+130.955151*T-26.9182*T*LN(T)+1.25156E-3*T**2-4.42605E-6*T**3
++38568*T**(-1);   955.00 Y
+-22521.8+292.121093*T-48.66*T*LN(T);  3000.00 N !
+ 
+PARAMETER G(TETRAGONAL_U,U;0)   298.15
+ -5156.136+106.976316*T-22.841*T*LN(T)-10.84475E-3*T**2+0.027889E-6*T**3
++81944*T**(-1);   941.50 Y
+-14327.309+244.16802*T-42.9278*T*LN(T);  3000.00 N !
+ 
+PARAMETER G(BCC_A2,U:VA;0)   298.15
+ -752.767+131.5381*T-27.5152*T*LN(T)-8.35595E-3*T**2+0.967907E-6*T**3
++204611*T**(-1);  1049.00 Y
+-4698.365+202.685635*T-38.2836*T*LN(T);  3000.00 N !
+ 
+PARAMETER G(LIQUID,U;0)   298.15
+ 3947.766+120.631251*T-26.9182*T*LN(T)+1.25156E-3*T**2-4.42605E-6*T**3
++38568*T**(-1);   955.00 Y
+-10166.3+281.797193*T-48.66*T*LN(T);  3000.00 N !
+
+PARAMETER G(FCC_A1,U:VA;0)   298.15
+ -3407.734+130.955151*T-26.9182*T*LN(T)+1.25156E-3*T**2-4.42605E-6*T**3
++38568*T**(-1);   955.00 Y
+-17521.8+292.121093*T-48.66*T*LN(T);  3000.00 N !
+
+PARAMETER G(HCP_A3,U:VA;0)  298.15  +4247.233+131.5301*T
+-27.5152*T*LN(T)-.00835595*T**2+9.67907E-07*T**3+204611*T**(-1);  
+1049.00 Y
++301.635+202.677635*T-38.2836*T*LN(T);  2500.00 N !
+$ -------------------------------------
+ 
+$ V
+$ -------------------------------------
+PARAMETER G(BCC_A2,V:VA;0)   298.15
+ -7930.43+133.346053*T-24.134*T*LN(T)-3.098E-3*T**2+0.12175E-6*T**3
++69460*T**(-1);   790.00 Y
+-7967.842+143.291093*T-25.9*T*LN(T)+0.0625E-3*T**2-0.68E-6*T**3;  2183.00 Y
+-41689.864+321.140783*T-47.43*T*LN(T)+644.389E29*T**(-9);  4000.00 N !
+ 
+PARAMETER G(LIQUID,V;0)   298.15
+ 12833.687+123.890501*T-24.134*T*LN(T)-3.098E-3*T**2+0.12175E-6*T**3
++69460*T**(-1)-519.136E-24*T**7;   790.00 Y
+ 12796.275+133.835541*T-25.9*T*LN(T)+0.0625E-3*T**2-0.68E-6*T**3
+-519.136E-24*T**7;  2183.00 Y
+-19617.51+311.055983*T-47.43*T*LN(T);  4000.00 N !
+ 
+PARAMETER G(FCC_A1,V:VA;0)   298.15
+-430.43+135.046053*T-24.134*T*LN(T)-3.098E-3*T**2+0.12175E-6*T**3+69460*T**(-1);
+  790.00 Y
+-467.842+144.991093*T-25.9*T*LN(T)+0.0625E-3*T**2-0.68E-6*T**3;  2183.00 Y
+-34189.864+322.840783*T-47.43*T*LN(T)+644.389E29*T**(-9);  4000.00 N !
+ 
+PARAMETER G(HCP_A3,V:VA;0)   298.15
+ -3930.43+135.746053*T-24.134*T*LN(T)-3.098E-3*T**2+0.12175E-6*T**3
++69460*T**(-1);   790.00 Y
+-3967.842+145.691093*T-25.9*T*LN(T)+0.0625E-3*T**2-0.68E-6*T**3;  2183.00 Y
+-37689.864+323.540783*T-47.43*T*LN(T)+644.389E29*T**(-9);  4000.00 N !
+ 
+PARAMETER G(CBCC_A12,V:VA;0)   298.15
+1069.57+133.346053*T-24.134*T*LN(T)-3.098E-3*T**2+0.12175E-6*T**3+69460*T**(-1);
+  790.00 Y
+1032.158+143.291093*T-25.9*T*LN(T)+0.0625E-3*T**2-0.68E-6*T**3;  2183.00 Y
+-32689.864+321.140783*T-47.43*T*LN(T)+644.389E29*T**(-9);  4000.00 N !
+ 
+PARAMETER G(CUB_A13,V:VA;0)   298.15
+2069.57+133.346053*T-24.134*T*LN(T)-3.098E-3*T**2+0.12175E-6*T**3+69460*T**(-1);
+  790.00 Y
+2032.158+143.291093*T-25.9*T*LN(T)+0.0625E-3*T**2-0.68E-6*T**3;  2183.00 Y
+-31689.864+321.140783*T-47.43*T*LN(T)+644.389E29*T**(-9);  4000.00 N !
+$ -------------------------------------
+ 
+$ W
+$ -------------------------------------
+PARAMETER G(BCC_A2,W:VA;0)   298.15
+ -7646.311+130.4*T-24.1*T*LN(T)-1.936E-3*T**2+0.207E-6*T**3+44500*T**(-1)
+-0.0533E-9*T**4;  3695.00 Y
+-82868.801+389.362335*T-54*T*LN(T)+1528.621E30*T**(-9);  6000.00 N !
+ 
+PARAMETER G(LIQUID,W;0)   298.15
+ 44514.273+116.29001*T-24.1*T*LN(T)-1.936E-3*T**2+0.207E-6*T**3+44500*T**(-1)
+-0.0533E-9*T**4-2713.468E-27*T**7;  3695.00 Y
+-30436.051+375.175*T-54*T*LN(T);  6000.00 N !
+ 
+PARAMETER G(FCC_A1,W:VA;0)   298.15
+ 11653.689+131.03*T-24.1*T*LN(T)-1.936E-3*T**2+0.207E-6*T**3+44500*T**(-1)
+-0.0533E-9*T**4;  3695.00 Y
+-63568.801+389.992335*T-54*T*LN(T)+1528.621E30*T**(-9);  6000.00 N !
+ 
+PARAMETER G(HCP_A3,W:VA;0)   298.15
+ 7103.689+130.4*T-24.1*T*LN(T)-1.936E-3*T**2+0.207E-6*T**3+44500*T**(-1)
+-0.0533E-9*T**4;  3695.00 Y
+-68118.801+389.362335*T-54*T*LN(T)+1528.621E30*T**(-9);  6000.00 N !
+$ -------------------------------------
+ 
+$ Y
+$ -------------------------------------
+$ Data from Huasen Shen, Weijing Zhang, Guoquan Liu, Run Wang and Zhenmin Du
+$ Report F-95-03, May 1995, University of Science and Technology, Beijing
+PARAMETER G(HCP_A3,Y:VA;0) 100 -8011.09379+128.572856*T-25.6656992*T*LN(T)
+         -1.75716414E-3*T**2-4.17561786E-7*T**3+26911.509*T**(-1); 1000 Y
+    -7179.74574+114.497104*T-23.4941827*T*LN(T)-3.8211802E-3*T**2
+         -8.2534534E-8*T**3; 1795.15 Y
+    -67480.7761+382.124727*T-56.9527111*T*LN(T)+2.31774379E-3*T**2
+         -7.22513088E-8*T**3+18077162.6*T**(-1); 3700 N !
+
+$ Data from Huasen Shen, Weijing Zhang, Guoquan Liu, Run Wang and Zhenmin Du
+$ Report F-95-03, May 1995, University of Science and Technology, Beijing
+PARAMETER G(BCC_A2,Y:VA;0) 100 -833.658863+123.667346*T-25.5832578*T*LN(T)
+         -2.37175965E-3*T**2+9.10372497E-9*T**3+27340.0687*T**(-1); 1000 Y
+    -1297.79829+134.528352*T-27.30384768*T*LN(T)-5.41757644E-4*T**2
+         -3.05012175E-7*T**3; 1795.15 Y
+    15389.4975+0.981325399*T-8.88296647*T*LN(T)-9.04576576E-3*T**2
+         +4.02944768E-7*T**3-2542575.96*T**(-1); 3700 N !
+
+$ Data from Huasen Shen, Weijing Zhang, Guoquan Liu, Run Wang and Zhenmin Du
+$ Report F-95-03, May 1995, University of Science and Technology, Beijing
+PARAMETER G(LIQUID,Y;0) 100 2098.50738+119.418730*T-24.6467508*T*LN(T)
+         -3.47023463E-3*T**2-8.12981167E-7*T**3+23713.7332*T**(-1); 1000 Y
+    7386.44846+19.4520171*T-9.06816270*T*LN(T)-1.89533369E-2*T**2
+         +1.75953270E-6*T**3; 1795.15 Y
+    -12976.5957+257.400783*T-43.0952000*T*LN(T); 3700 N !
+
+$ Source of data: Assessment of data for the Cu-Y system by Suzana Fries
+$ and H L Lukas - private communication
+PARAMETER G(FCC_A1,Y:VA;0) 100 -2011.09379+128.572856*T-25.6656992*T*LN(T)
+         -1.75716414E-3*T**2-4.17561786E-7*T**3+26911.509*T**(-1); 1000 Y
+    -1179.74574+114.497104*T-23.4941827*T*LN(T)-3.8211802E-3*T**2
+         -8.2534534E-8*T**3; 1795.15 Y
+    -61480.7761+382.124727*T-56.9527111*T*LN(T)+2.31774379E-3*T**2
+         -7.22513088E-8*T**3+18077162.6*T**(-1); 3700 N !
+$ -------------------------------------
+ 
+$ Yb
+$ -------------------------------------
+PARAMETER G(FCC_A1,YB:VA;0)   298.15
+-9370.941+189.327664*T-40.0791*T*LN(T)+42.27115E-3*T**2-22.242E-6*T**3;
+  553.00 Y
+-8192.154+121.065655*T-26.7591*T*LN(T)-2.56065E-3*T**2;  1033.00 Y
+ 16034.89-89.478241*T+2.7623966*T*LN(T)-17.961331E-3*T**2+1.421719E-6*T**3
+-3631462*T**(-1);  2000.00 N !
+ 
+PARAMETER G(BCC_A2,YB:VA;0)   298.15
+ -965.99-21.293677*T-3.8534432*T*LN(T)-30.009694E-3*T**2+4.743871E-6*T**3
+-334650*T**(-1);  1033.00 Y
+-13368.113+188.313864*T-36.1079*T*LN(T);  1097.00 Y
+ -3911.847+113.174165*T-25.7402233*T*LN(T)-4.743348E-3*T**2+0.363044E-6*T**3
+-1553668*T**(-1);  2000.00 N !
+ 
+PARAMETER G(LIQUID,YB;0)   298.15
+ 7030.788-40.615571*T-1.8061816*T*LN(T)-32.50938E-3*T**2+5.136665E-6*T**3
+-370554*T**(-1);  1033.00 Y
+-6445.835+186.690398*T-36.7774*T*LN(T);  2000.00 N !
+$ -------------------------------------
+ 
+$ Zn
+$ -------------------------------------
+PARAMETER G(HCP_ZN,ZN:VA;0)   298.15
+-7285.787+118.470069*T-23.701314*T*LN(T)-1.712034E-3*T**2-1.264963E-6*T**3;
+  692.68 Y
+-11070.559+172.34566*T-31.38*T*LN(T)+470.514E24*T**(-9);  1700.00 N !
+
+PARAMETER G(HCP_A3,ZN:VA;0)   298.15
+-4315.967+116.900389*T-23.701314*T*LN(T)-1.712034E-3*T**2-1.264963E-6*T**3;
+  692.68 Y
+-8100.739+170.77598*T-31.38*T*LN(T)+470.514E24*T**(-9);  1700.00 N !
+ 
+PARAMETER G(LIQUID,ZN;0)   298.15
+ -128.574+108.177079*T-23.701314*T*LN(T)-1.712034E-3*T**2-1.264963E-6*T**3
+-358.958E-21*T**7;   692.68 Y
+-3620.391+161.608594*T-31.38*T*LN(T);  1700.00 N !
+ 
+PARAMETER G(FCC_A1,ZN:VA;0)   298.15
+-4315.967+116.900389*T-23.701314*T*LN(T)-1.712034E-3*T**2-1.264963E-6*T**3;
+  692.68 Y
+-8100.739+170.77598*T-31.38*T*LN(T)+470.514E24*T**(-9);  1700.00 N !
+ 
+PARAMETER G(BCC_A2,ZN:VA;0)   298.15
+-4398.827+115.959669*T-23.701314*T*LN(T)-1.712034E-3*T**2-1.264963E-6*T**3;
+  692.68 Y
+-8183.599+169.83526*T-31.38*T*LN(T)+470.514E24*T**(-9);  1700.00 N !
+
+$ Data from COST507 database
+PARAMETER G(BCT_A5,ZN;0)   298.15
+-4398.827+115.959669*T-23.701314*T*LN(T)-1.712034E-3*T**2-1.264963E-6*T**3;
+  692.68 Y
+-8183.599+169.83526*T-31.38*T*LN(T)+470.514E24*T**(-9);  1700.00 N !
+ 
+$ Data from COST507 database
+PARAMETER G(DIAMOND_A4,ZN;0)   298.15
+-7285.787+148.470069*T-23.701314*T*LN(T)-1.712034E-3*T**2-1.264963E-6*T**3;
+  692.68 Y
+-11070.559+202.34566*T-31.38*T*LN(T)+470.514E24*T**(-9);  1700.00 N !
+
+$ Source of data: Unpublished work by Alan Dinsdale
+PARAMETER G(RHOMBOHEDRAL_A7,ZN;0)   298.15
+ -4985.787+129.970069*T-23.701314*T*LN(T)-1.712034E-3*T**2-1.264963E-6*T**3;
+  692.68 Y
+ -8770.559+183.84566*T-31.38*T*LN(T)+470.514E24*T**(-9);  1700.00 N !
+
+$ Souce of data: B J Lee CALPHAD 1996, 20(4), 471-480
+PARAMETER  G(TETRAGONAL_A6,ZN;0)   298.15
+-3101.787+118.470069*T-23.701314*T*LN(T)-1.712034E-3*T**2-1.264963E-6*T**3;
+  692.68 Y
+-6886.559+172.34566*T-31.38*T*LN(T)+470.514E24*T**(-9);  1700.00 N !
+
+$ Source of data: J Miettinen, CALPHAD to be published
+PARAMETER G(CUB_A13,ZN:VA;0)   298.15
+-5285.787+118.470069*T-23.701314*T*LN(T)-1.712034E-3*T**2-1.264963E-6*T**3;
+  692.68 Y
+-9070.559+172.34566*T-31.38*T*LN(T)+470.514E24*T**(-9);  1700.00 N !
+
+$ Source of data: J Miettinen, CALPHAD to be published
+PARAMETER G(CBCC_A12,ZN:VA;0)   298.15
+-5285.787+118.470069*T-23.701314*T*LN(T)-1.712034E-3*T**2-1.264963E-6*T**3;
+  692.68 Y
+-9070.559+172.34566*T-31.38*T*LN(T)+470.514E24*T**(-9);  1700.00 N !
+
+$ -------------------------------------
+ 
+$ Zr
+$ -------------------------------------
+PARAMETER G(HCP_A3,ZR:VA;0)   130.00
+-7827.595+125.64905*T-24.1618*T*LN(T)-4.37791E-3*T**2+34971*T**(-1);  2128.00 Y
+-26085.921+262.724183*T-42.144*T*LN(T)-1342.896E28*T**(-9);  6000.00 N !
+ 
+PARAMETER G(BCC_A2,ZR:VA;0)   298.15
+ -525.539+124.9457*T-25.607406*T*LN(T)-0.340084E-3*T**2-0.009729E-6*T**3
++25233*T**(-1)-0.076143E-9*T**4;  2128.00 Y
+-30705.955+264.284163*T-42.144*T*LN(T)+1276.058E29*T**(-9);  6000.00 N !
+ 
+PARAMETER G(OMEGA,ZR;0)   298.15
+-8878.082+144.432234*T-26.8556*T*LN(T)-2.799446E-3*T**2+38376*T**(-1);
+ 2128.00 Y
+-29500.524+265.290858*T-42.144*T*LN(T)+717.445E29*T**(-9);  6000.00 N !
+ 
+PARAMETER G(LIQUID,ZR;0)   298.15
+ 10320.095+116.568238*T-24.1618*T*LN(T)-4.37791E-3*T**2+34971*T**(-1)
++1627.5E-25*T**7;  2128.00 Y
+-8281.26+253.812609*T-42.144*T*LN(T);  6000.00 N !
+ 
+PARAMETER G(FCC_A1,ZR:VA;0)   298.15
+-227.595+124.74905*T-24.1618*T*LN(T)-4.37791E-3*T**2+34971*T**(-1);  2128.00 Y
+-18485.921+261.824183*T-42.144*T*LN(T)-1342.896E28*T**(-9);  6000.00 N !
+
+PARAMETER G(CUB_A13,ZR:VA;0) 298.15 -296.395+125.64905*T-24.1618*T*LN(T)
+-4.37791E-3*T**2+34971*T**(-1);  2128.00 Y
+-18554.721+262.724183*T-42.144*T*LN(T)-1342.896E28*T**(-9);  6000.00 N !
+
+PARAMETER G(CBCC_A12,ZR:VA;0) 298.15 -3225.395+125.64905*T
+-24.1618*T*LN(T)-4.37791E-3*T**2+34971*T**(-1);  2128.00 Y 
+-21483.721+262.724183*T-42.144*T*LN(T)-1342.896E28*T**(-9);  6000.00 N !
+
+PARAMETER G(ORTHORHOMBIC_A20,ZR;0) 298.15  +4474.461+124.9457*T
+-25.607406*T*LN(T)-3.40084E-04*T**2-9.729E-09*T**3+25233*T**(-1)
+-7.6143E-11*T**4;  2128.00 Y
+-25705.955+264.284163*T-42.144*T*LN(T);  2500.00 N !
+ 
+PARAMETER G(TETRAGONAL_U,ZR;0) 298.15 +4474.461+124.9457*T
+-25.607406*T*LN(T)-3.40084E-04*T**2-9.729E-09*T**3+25233*T**(-1)
+-7.6143E-11*T**4;  2128.00  Y
+-25705.955+264.284163*T-42.144*T*LN(T);  2500.00 N !
+$ -------------------------------------
+
+
diff --git a/data/sqsdb/AUCU_L10/equiv.in b/data/sqsdb/AUCU_L10/equiv.in
new file mode 100644
index 0000000..d4eaada
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/equiv.in
@@ -0,0 +1 @@
+a=c
diff --git a/data/sqsdb/AUCU_L10/parentlat.in b/data/sqsdb/AUCU_L10/parentlat.in
new file mode 100644
index 0000000..3fd5b88
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/parentlat.in
@@ -0,0 +1 @@
+FCC_A1/sqs_lev=0_a_
diff --git a/data/sqsdb/AUCU_L10/rndstr.skel b/data/sqsdb/AUCU_L10/rndstr.skel
new file mode 100644
index 0000000..11d1ad5
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/rndstr.skel
@@ -0,0 +1,8 @@
+1 1 1 90 90 90
+-0.5  0.5 0.0
+-0.5 -0.5 0.0
+ 0.0  0.0 1.0
+
+-0.5 0.0 0.5 c
+
+-1.0 0.0 1.0 a
diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=0_a=1_c=1/bestsqs.out b/data/sqsdb/AUCU_L10/sqsdb_lev=0_a=1_c=1/bestsqs.out
new file mode 100644
index 0000000..5d07975
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=0_a=1_c=1/bestsqs.out
@@ -0,0 +1,8 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+-0.500000 0.500000 0.000000
+-0.500000 -0.500000 0.000000
+0.000000 0.000000 1.000000
+-0.500000 0.000000 0.500000 c_A
+-1.000000 0.000000 1.000000 a_A
diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=0_a=1_c=1/rndstr.in b/data/sqsdb/AUCU_L10/sqsdb_lev=0_a=1_c=1/rndstr.in
new file mode 100644
index 0000000..13c77ce
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=0_a=1_c=1/rndstr.in
@@ -0,0 +1,8 @@
+1 1 1 90 90 90
+-0.5  0.5 0.0
+-0.5 -0.5 0.0
+ 0.0  0.0 1.0
+
+-0.5 0.0 0.5 c_A=1
+
+-1.0 0.0 1.0 a_A=1
diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=0.5,0.5_c=1/bestcorr.out b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=0.5,0.5_c=1/bestcorr.out
new file mode 100644
index 0000000..427d58e
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=0.5,0.5_c=1/bestcorr.out
@@ -0,0 +1,25 @@
+2	0.707107	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.224745	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.581139	0.000000	0.000000	0.000000
+2	1.732051	0.000000	0.000000	0.000000
+2	1.870829	0.000000	0.000000	0.000000
+2	2.000000	-1.000000	0.000000	-1.000000
+2	2.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+4	1.000000	0.000000	0.000000	0.000000
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	0.000000	0.000000	0.000000
+Objective_function= -7.888905
diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=0.5,0.5_c=1/bestsqs.out b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=0.5,0.5_c=1/bestsqs.out
new file mode 100644
index 0000000..1ce7496
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=0.5,0.5_c=1/bestsqs.out
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
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+2.000000 0.000000 0.000000
+-0.000000 -2.000000 2.000000
+0.500000 -0.500000 0.000000 a_A
+1.500000 -0.500000 0.000000 a_A
+0.500000 -2.500000 1.000000 a_A
+1.500000 -2.500000 1.000000 a_A
+0.500000 -1.500000 1.000000 a_B
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+2.000000 -1.000000 0.000000 a_B
+1.000000 -1.000000 0.000000 a_A
+2.000000 -3.000000 1.000000 a_A
+1.000000 -3.000000 1.000000 a_B
+2.000000 -2.000000 1.000000 a_A
+1.000000 -2.000000 1.000000 a_B
+2.000000 -2.000000 0.000000 a_B
+1.000000 -2.000000 0.000000 a_A
+2.000000 -1.500000 -0.500000 c_A
+1.000000 -1.500000 -0.500000 c_A
+2.000000 -2.500000 1.500000 c_A
+1.000000 -2.500000 1.500000 c_A
+2.000000 -2.500000 0.500000 c_A
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+1.000000 -1.500000 0.500000 c_A
+0.500000 -1.000000 0.500000 c_A
+1.500000 -1.000000 0.500000 c_A
+0.500000 -1.000000 -0.500000 c_A
+1.500000 -1.000000 -0.500000 c_A
+0.500000 -2.000000 1.500000 c_A
+1.500000 -2.000000 1.500000 c_A
+0.500000 -2.000000 0.500000 c_A
+1.500000 -2.000000 0.500000 c_A
diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=0.5,0.5_c=1/clusters.out b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=0.5,0.5_c=1/clusters.out
new file mode 100644
index 0000000..50afd8d
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=0.5,0.5_c=1/clusters.out
@@ -0,0 +1,161 @@
+4
+0.70711
+2
+1.00000 1.00000 1.00000 0 0
+0.50000 0.50000 1.00000 0 0
+
+4
+1.00000
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+8
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+
+4
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+2
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+
+8
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+
+8
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+2
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+8
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+2
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+4
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+16
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+4
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+3
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+8
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+3
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+8
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+
+16
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+3
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+
+32
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+
+16
+1.41421
+3
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+
+2
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+4
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+
+4
+1.22474
+4
+1.00000 1.00000 1.00000 0 0
+1.50000 1.50000 1.00000 0 0
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+
+16
+1.22474
+4
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+2.00000 1.00000 1.00000 0 0
+1.50000 1.50000 0.00000 0 0
+
+4
+1.22474
+4
+1.00000 1.00000 1.00000 0 0
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+1.50000 0.50000 0.00000 0 0
+1.50000 1.50000 0.00000 0 0
+
diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=0.5,0.5_c=1/go b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=0.5,0.5_c=1/go
new file mode 100755
index 0000000..db658a5
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=0.5,0.5_c=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2 -3=1.5 -4=1.4 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=0.5,0.5_c=1/job.in b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=0.5,0.5_c=1/job.in
new file mode 100755
index 0000000..36b7c95
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=0.5,0.5_c=1/job.in
@@ -0,0 +1,10 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J L10_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=0.5,0.5_c=1/rndstr.in b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=0.5,0.5_c=1/rndstr.in
new file mode 100644
index 0000000..25775b4
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=0.5,0.5_c=1/rndstr.in
@@ -0,0 +1,8 @@
+1 1 1 90 90 90
+-0.5  0.5 0.0
+-0.5 -0.5 0.0
+ 0.0  0.0 1.0
+
+-0.5 0.0 0.5 c_A=1
+
+-1.0 0.0 1.0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=0.5,0.5_c=1/rndstrgrp.out b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=0.5,0.5_c=1/rndstrgrp.out
new file mode 100644
index 0000000..fde80eb
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=0.5,0.5_c=1/rndstrgrp.out
@@ -0,0 +1,12 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.500000 0.500000 0.000000 a_A=0.500000,a_B=0.500000
+-0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
+
+0.000000 0.500000 0.500000 c_A=1.000000
+0.500000 0.000000 0.500000 c_A=1.000000
diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..427d58e
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out
@@ -0,0 +1,25 @@
+2	0.707107	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.224745	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.581139	0.000000	0.000000	0.000000
+2	1.732051	0.000000	0.000000	0.000000
+2	1.870829	0.000000	0.000000	0.000000
+2	2.000000	-1.000000	0.000000	-1.000000
+2	2.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+4	1.000000	0.000000	0.000000	0.000000
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	0.000000	0.000000	0.000000
+Objective_function= -7.888905
diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/bestsqs.out b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..86e6e0f
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/bestsqs.out
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
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+-0.000000 -2.000000 2.000000
+2.000000 -1.500000 -0.500000 c_B
+1.000000 -1.500000 -0.500000 c_A
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+0.500000 -2.000000 1.500000 c_A
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+1.000000 -2.000000 1.000000 a_A
+2.000000 -2.000000 0.000000 a_A
+1.000000 -2.000000 0.000000 a_A
diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/clusters.out b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/clusters.out
new file mode 100644
index 0000000..3663311
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/clusters.out
@@ -0,0 +1,161 @@
+4
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+2
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+
+2
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+2
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+
+4
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diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/go b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/go
new file mode 100755
index 0000000..db658a5
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2 -3=1.5 -4=1.4 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/job.in b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/job.in
new file mode 100755
index 0000000..36b7c95
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/job.in
@@ -0,0 +1,10 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J L10_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/rndstr.in b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..269d06a
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/rndstr.in
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diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/rndstrgrp.out b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..5494057
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=1_a=1_c=0.5,0.5/rndstrgrp.out
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diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestcorr.out b/data/sqsdb/AUCU_L10/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..c9c1087
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestcorr.out
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diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestsqs.out b/data/sqsdb/AUCU_L10/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..1445573
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestsqs.out
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diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/clusters.out b/data/sqsdb/AUCU_L10/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/clusters.out
new file mode 100644
index 0000000..f23079b
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/clusters.out
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diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/go b/data/sqsdb/AUCU_L10/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/go
new file mode 100755
index 0000000..39bd996
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.8 -3=1.3 -4=1 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/job.in b/data/sqsdb/AUCU_L10/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/job.in
new file mode 100755
index 0000000..0e5e3cb
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/job.in
@@ -0,0 +1,10 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J L10_lv2
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstr.in b/data/sqsdb/AUCU_L10/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..4117f65
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstr.in
@@ -0,0 +1,8 @@
+1 1 1 90 90 90
+-0.5  0.5 0.0
+-0.5 -0.5 0.0
+ 0.0  0.0 1.0
+
+-0.5 0.0 0.5 c_A=0.5,c_B=0.5
+
+-1.0 0.0 1.0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstrgrp.out b/data/sqsdb/AUCU_L10/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..f287ea8
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,12 @@
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+
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+0.500000 1.000000 0.500000 c_A=0.500000,c_B=0.500000
+
+0.500000 0.500000 0.000000 a_A=0.500000,a_B=0.500000
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=3_a=0.75,0.25_c=1/bestcorr.out b/data/sqsdb/AUCU_L10/sqsdb_lev=3_a=0.75,0.25_c=1/bestcorr.out
new file mode 100644
index 0000000..0dc5241
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=3_a=0.75,0.25_c=1/bestcorr.out
@@ -0,0 +1,21 @@
+2	0.707107	0.250000	0.250000	0.000000
+2	1.000000	0.250000	0.250000	0.000000
+2	1.000000	0.250000	0.250000	0.000000
+2	1.224745	0.250000	0.250000	0.000000
+2	1.414214	0.125000	0.250000	-0.125000
+2	1.414214	0.250000	0.250000	0.000000
+2	1.581139	0.125000	0.250000	-0.125000
+3	1.000000	-0.125000	-0.125000	0.000000
+3	1.224745	-0.125000	-0.125000	0.000000
+3	1.224745	-0.125000	-0.125000	0.000000
+3	1.414214	-0.093750	-0.125000	0.031250
+3	1.414214	-0.062500	-0.125000	0.062500
+3	1.414214	0.000000	-0.125000	0.125000
+3	1.414214	-0.250000	-0.125000	-0.125000
+3	1.414214	-0.125000	-0.125000	0.000000
+3	1.414214	-0.125000	-0.125000	0.000000
+4	1.000000	0.000000	0.062500	-0.062500
+4	1.224745	0.000000	0.062500	-0.062500
+4	1.224745	0.125000	0.062500	0.062500
+4	1.224745	0.000000	0.062500	-0.062500
+Objective_function= -5.369806
diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=3_a=0.75,0.25_c=1/bestsqs.out b/data/sqsdb/AUCU_L10/sqsdb_lev=3_a=0.75,0.25_c=1/bestsqs.out
new file mode 100644
index 0000000..b5297ad
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=3_a=0.75,0.25_c=1/bestsqs.out
@@ -0,0 +1,38 @@
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+-1.500000 0.500000 1.000000
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+-0.000000 1.000000 2.000000 a_A
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diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=3_a=0.75,0.25_c=1/clusters.out b/data/sqsdb/AUCU_L10/sqsdb_lev=3_a=0.75,0.25_c=1/clusters.out
new file mode 100644
index 0000000..74abc8a
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=3_a=0.75,0.25_c=1/clusters.out
@@ -0,0 +1,137 @@
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+
diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=3_a=0.75,0.25_c=1/go b/data/sqsdb/AUCU_L10/sqsdb_lev=3_a=0.75,0.25_c=1/go
new file mode 100644
index 0000000..c4c7831
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=3_a=0.75,0.25_c=1/go
@@ -0,0 +1 @@
+corrdump -nop -noe -2=1.6 -3=1.5 -4=1.4 -ro -l=rndstr.in  -clus
diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=3_a=0.75,0.25_c=1/rndstr.in b/data/sqsdb/AUCU_L10/sqsdb_lev=3_a=0.75,0.25_c=1/rndstr.in
new file mode 100644
index 0000000..7e3bca1
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=3_a=0.75,0.25_c=1/rndstr.in
@@ -0,0 +1,8 @@
+1 1 1 90 90 90
+-0.5  0.5 0.0
+-0.5 -0.5 0.0
+ 0.0  0.0 1.0
+
+-0.5 0.0 0.5 c_A=1
+
+-1.0 0.0 1.0 a_A=0.75,a_B=0.25
diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=3_a=0.75,0.25_c=1/rndstrgrp.out b/data/sqsdb/AUCU_L10/sqsdb_lev=3_a=0.75,0.25_c=1/rndstrgrp.out
new file mode 100644
index 0000000..2205d4a
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=3_a=0.75,0.25_c=1/rndstrgrp.out
@@ -0,0 +1,10 @@
+1.000000 0.000000 0.000000
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+-0.500000 0.500000 0.000000
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+
+-1.000000 0.000000 1.000000 a_A=0.750000,a_B=0.250000
+
+-0.500000 0.000000 0.500000 c_A=1.000000
diff --git a/data/sqsdb/AUCU_L10/sqsdb_lev=3_a=0.75,0.25_c=1/sqsparam.in b/data/sqsdb/AUCU_L10/sqsdb_lev=3_a=0.75,0.25_c=1/sqsparam.in
new file mode 100644
index 0000000..9ab67d0
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsdb_lev=3_a=0.75,0.25_c=1/sqsparam.in
@@ -0,0 +1 @@
+1 1 10
diff --git a/data/sqsdb/AUCU_L10/sqsgen.in b/data/sqsdb/AUCU_L10/sqsgen.in
new file mode 100644
index 0000000..e9638af
--- /dev/null
+++ b/data/sqsdb/AUCU_L10/sqsgen.in
@@ -0,0 +1,6 @@
+level=0 a=1         c=1
+level=1 a=0.5,0.5   c=1
+level=1 a=1         c=0.5,0.5
+level=2 a=0.5,0.5   c=0.5,0.5
+level=3 a=0.75,0.25 c=1
+level=3 a=1 	    c=0.75,0.25
diff --git a/data/sqsdb/BCC_A2/coord.in b/data/sqsdb/BCC_A2/coord.in
new file mode 100644
index 0000000..45a4fb7
--- /dev/null
+++ b/data/sqsdb/BCC_A2/coord.in
@@ -0,0 +1 @@
+8
diff --git a/data/sqsdb/BCC_A2/rndstr.skel b/data/sqsdb/BCC_A2/rndstr.skel
new file mode 100644
index 0000000..22f8e47
--- /dev/null
+++ b/data/sqsdb/BCC_A2/rndstr.skel
@@ -0,0 +1,5 @@
+1 1 1 90 90 90
+0.5  0.5  0.5
+0.5 -0.5  0.5
+0.5  0.5 -0.5
+0    0    0   a
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=0_a=1/bestsqs.out b/data/sqsdb/BCC_A2/sqsdb_lev=0_a=1/bestsqs.out
new file mode 100644
index 0000000..09e22e4
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=0_a=1/bestsqs.out
@@ -0,0 +1,7 @@
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+0.500000 0.500000 0.500000
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+0.000000 0.000000 0.000000 a_A
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=0_a=1/rndstr.in b/data/sqsdb/BCC_A2/sqsdb_lev=0_a=1/rndstr.in
new file mode 100644
index 0000000..70e9a47
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=0_a=1/rndstr.in
@@ -0,0 +1,5 @@
+1 1 1 90 90 90
+0.5  0.5  0.5
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+0 0 0 a_A=1
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=1_a=0.5,0.5/bestcorr.out b/data/sqsdb/BCC_A2/sqsdb_lev=1_a=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..bbebc55
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=1_a=0.5,0.5/bestcorr.out
@@ -0,0 +1,18 @@
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+2	1.414214	0.000000	0.000000	0.000000
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+4	1.414214	0.104167	0.000000	0.104167
+4	1.414214	-0.083333	0.000000	-0.083333
+Objective_function= -5.212568
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=1_a=0.5,0.5/bestsqs.out b/data/sqsdb/BCC_A2/sqsdb_lev=1_a=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..d0d524a
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=1_a=0.5,0.5/bestsqs.out
@@ -0,0 +1,54 @@
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diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=1_a=0.5,0.5/clusters.out b/data/sqsdb/BCC_A2/sqsdb_lev=1_a=0.5,0.5/clusters.out
new file mode 100644
index 0000000..43b67a8
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=1_a=0.5,0.5/clusters.out
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+
+12
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+
+12
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+3
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+
+8
+1.41421
+3
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+
+6
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+4
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+6
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+
+24
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+4
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+
+3
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+4
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+
+8
+1.41421
+4
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+0.50000 0.50000 1.50000 0 0
+
+8
+1.41421
+4
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+0.50000 0.50000 1.50000 0 0
+
+2
+1.41421
+4
+1.50000 0.50000 0.50000 0 0
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+0.50000 0.50000 1.50000 0 0
+
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=1_a=0.5,0.5/go b/data/sqsdb/BCC_A2/sqsdb_lev=1_a=0.5,0.5/go
new file mode 100755
index 0000000..96b66df
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=1_a=0.5,0.5/go
@@ -0,0 +1,2 @@
+#!/bin/sh
+corrdump -nop -noe -2=2.0 -3=1.5 -4=1.5 -ro -l=rndstr.in  -clus ; getclus
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=1_a=0.5,0.5/job.in b/data/sqsdb/BCC_A2/sqsdb_lev=1_a=0.5,0.5/job.in
new file mode 100755
index 0000000..a86843a
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=1_a=0.5,0.5/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -wr=20 -wn=0.75 -wd=1 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=1_a=0.5,0.5/rndstr.in b/data/sqsdb/BCC_A2/sqsdb_lev=1_a=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..91b3df3
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=1_a=0.5,0.5/rndstr.in
@@ -0,0 +1,5 @@
+1 1 1 90 90 90
+0.5  0.5  0.5
+0.5 -0.5  0.5
+0.5  0.5 -0.5
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=1_a=0.5,0.5/rndstrgrp.out b/data/sqsdb/BCC_A2/sqsdb_lev=1_a=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..558fe9a
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=1_a=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,8 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.500000 0.500000 0.500000
+0.500000 -0.500000 0.500000
+0.500000 0.500000 -0.500000
+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=1_a=0.5,0.5/sqsparam.in b/data/sqsdb/BCC_A2/sqsdb_lev=1_a=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..aba0664
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=1_a=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+1 10
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=2_a=0.75,0.25/bestcorr.out b/data/sqsdb/BCC_A2/sqsdb_lev=2_a=0.75,0.25/bestcorr.out
new file mode 100644
index 0000000..609d794
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=2_a=0.75,0.25/bestcorr.out
@@ -0,0 +1,43 @@
+2	0.866025	0.250000	0.250000	0.000000
+2	1.000000	0.250000	0.250000	0.000000
+2	1.414214	0.250000	0.250000	0.000000
+2	1.658312	0.250000	0.250000	0.000000
+2	1.732051	0.250000	0.250000	0.000000
+2	2.000000	0.416667	0.250000	0.166667
+3	1.000000	-0.125000	-0.125000	0.000000
+3	1.414214	-0.145833	-0.125000	-0.020833
+3	1.414214	-0.166667	-0.125000	-0.041667
+3	1.414214	-0.125000	-0.125000	0.000000
+3	1.658312	-0.125000	-0.125000	0.000000
+3	1.658312	-0.109375	-0.125000	0.015625
+3	1.658312	-0.135417	-0.125000	-0.010417
+3	1.658312	-0.125000	-0.125000	0.000000
+3	1.658312	-0.135417	-0.125000	-0.010417
+4	1.000000	0.083333	0.062500	0.020833
+4	1.414214	0.041667	0.062500	-0.020833
+4	1.414214	0.083333	0.062500	0.020833
+4	1.414214	0.166667	0.062500	0.104167
+4	1.414214	0.125000	0.062500	0.062500
+4	1.414214	0.125000	0.062500	0.062500
+4	1.414214	0.000000	0.062500	-0.062500
+4	1.658312	0.088542	0.062500	0.026042
+4	1.658312	0.052083	0.062500	-0.010417
+4	1.658312	0.000000	0.062500	-0.062500
+4	1.658312	0.057292	0.062500	-0.005208
+4	1.658312	0.093750	0.062500	0.031250
+4	1.658312	0.062500	0.062500	0.000000
+4	1.658312	0.078125	0.062500	0.015625
+4	1.658312	0.083333	0.062500	0.020833
+4	1.658312	0.031250	0.062500	-0.031250
+4	1.658312	0.020833	0.062500	-0.041667
+4	1.658312	0.020833	0.062500	-0.041667
+4	1.658312	0.052083	0.062500	-0.010417
+4	1.658312	0.062500	0.062500	0.000000
+4	1.658312	0.031250	0.062500	-0.031250
+4	1.658312	0.067708	0.062500	0.005208
+4	1.658312	0.041667	0.062500	-0.020833
+4	1.658312	0.093750	0.062500	0.031250
+4	1.658312	0.020833	0.062500	-0.041667
+4	1.658312	0.083333	0.062500	0.020833
+4	1.658312	0.072917	0.062500	0.010417
+Objective_function= -58.064011
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=2_a=0.75,0.25/bestsqs.out b/data/sqsdb/BCC_A2/sqsdb_lev=2_a=0.75,0.25/bestsqs.out
new file mode 100644
index 0000000..056674b
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=2_a=0.75,0.25/bestsqs.out
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+-1.000000 0.000000 -2.000000
+1.000000 0.000000 -2.000000
+0.000000 -4.000000 1.000000
+0.000000 -4.000000 -3.000000 a_A
+0.000000 -1.000000 0.000000 a_A
+-0.500000 -2.500000 -0.500000 a_B
+0.000000 -2.000000 0.000000 a_B
+-0.500000 -3.500000 -0.500000 a_A
+0.000000 -3.000000 0.000000 a_A
+-0.500000 -0.500000 -1.500000 a_A
+0.000000 -4.000000 0.000000 a_A
+-0.500000 -1.500000 -1.500000 a_B
+0.000000 -1.000000 -1.000000 a_A
+-0.500000 -2.500000 -1.500000 a_A
+0.000000 -2.000000 -1.000000 a_A
+-0.500000 -3.500000 -1.500000 a_A
+0.000000 -3.000000 -1.000000 a_A
+0.500000 -2.500000 -0.500000 a_A
+0.500000 -3.500000 -0.500000 a_A
+-0.500000 -0.500000 -2.500000 a_A
+0.000000 -4.000000 -1.000000 a_A
+-0.500000 -1.500000 -2.500000 a_A
+0.000000 -1.000000 -2.000000 a_B
+0.500000 -0.500000 -1.500000 a_A
+0.000000 -2.000000 -2.000000 a_B
+0.500000 -1.500000 -1.500000 a_A
+0.000000 -3.000000 -2.000000 a_A
+0.500000 -2.500000 -1.500000 a_B
+0.500000 -3.500000 -1.500000 a_B
+0.000000 -4.000000 -2.000000 a_A
+0.000000 -1.000000 -3.000000 a_B
+0.500000 -0.500000 -2.500000 a_A
+-0.000000 -2.000000 -3.000000 a_A
+0.500000 -1.500000 -2.500000 a_A
+0.000000 -3.000000 -3.000000 a_A
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=2_a=0.75,0.25/clusters.out b/data/sqsdb/BCC_A2/sqsdb_lev=2_a=0.75,0.25/clusters.out
new file mode 100644
index 0000000..43b67a8
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=2_a=0.75,0.25/clusters.out
@@ -0,0 +1,120 @@
+4
+0.86603
+2
+1.50000 0.50000 0.50000 0 0
+1.00000 -0.00000 1.00000 0 0
+
+3
+1.00000
+2
+1.50000 0.50000 0.50000 0 0
+0.50000 0.50000 0.50000 0 0
+
+6
+1.41421
+2
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+
+12
+1.65831
+2
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+-0.00000 1.00000 1.00000 0 0
+
+4
+1.73205
+2
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+0.50000 1.50000 1.50000 0 0
+
+3
+2.00000
+2
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+-0.50000 0.50000 0.50000 0 0
+
+12
+1.00000
+3
+1.50000 0.50000 0.50000 0 0
+1.00000 1.00000 1.00000 0 0
+0.50000 0.50000 0.50000 0 0
+
+12
+1.41421
+3
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+1.00000 1.00000 1.00000 0 0
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+
+12
+1.41421
+3
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+0.50000 0.50000 1.50000 0 0
+
+8
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+3
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+1.50000 -0.50000 1.50000 0 0
+0.50000 0.50000 1.50000 0 0
+
+6
+1.00000
+4
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+1.00000 -0.00000 1.00000 0 0
+1.00000 1.00000 1.00000 0 0
+0.50000 0.50000 0.50000 0 0
+
+6
+1.41421
+4
+1.50000 0.50000 0.50000 0 0
+1.00000 -0.00000 1.00000 0 0
+1.00000 1.00000 1.00000 0 0
+0.50000 0.50000 1.50000 0 0
+
+24
+1.41421
+4
+1.50000 0.50000 0.50000 0 0
+1.00000 1.00000 1.00000 0 0
+0.50000 0.50000 0.50000 0 0
+0.50000 0.50000 1.50000 0 0
+
+3
+1.41421
+4
+1.50000 0.50000 0.50000 0 0
+1.50000 0.50000 1.50000 0 0
+0.50000 0.50000 0.50000 0 0
+0.50000 0.50000 1.50000 0 0
+
+8
+1.41421
+4
+1.50000 0.50000 0.50000 0 0
+1.00000 -0.00000 1.00000 0 0
+1.50000 -0.50000 1.50000 0 0
+0.50000 0.50000 1.50000 0 0
+
+8
+1.41421
+4
+1.50000 0.50000 0.50000 0 0
+1.50000 0.50000 1.50000 0 0
+1.50000 -0.50000 1.50000 0 0
+0.50000 0.50000 1.50000 0 0
+
+2
+1.41421
+4
+1.50000 0.50000 0.50000 0 0
+0.50000 -0.50000 0.50000 0 0
+1.50000 -0.50000 1.50000 0 0
+0.50000 0.50000 1.50000 0 0
+
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=2_a=0.75,0.25/go b/data/sqsdb/BCC_A2/sqsdb_lev=2_a=0.75,0.25/go
new file mode 100755
index 0000000..7f1f28a
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=2_a=0.75,0.25/go
@@ -0,0 +1,2 @@
+#!/bin/sh
+corrdump -nop -noe -2=2.0 -3=1.5 -4=1.5  -ro -l=rndstr.in  -clus ; getclus
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=2_a=0.75,0.25/job.in b/data/sqsdb/BCC_A2/sqsdb_lev=2_a=0.75,0.25/job.in
new file mode 100755
index 0000000..1fc51bb
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=2_a=0.75,0.25/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -wr=20 -wn=0.5 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=2_a=0.75,0.25/rndstr.in b/data/sqsdb/BCC_A2/sqsdb_lev=2_a=0.75,0.25/rndstr.in
new file mode 100644
index 0000000..d0e9760
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=2_a=0.75,0.25/rndstr.in
@@ -0,0 +1,5 @@
+1 1 1 90 90 90
+0.5  0.5  0.5
+0.5 -0.5  0.5
+0.5  0.5 -0.5
+0 0 0 a_A=0.75,a_B=0.25
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=2_a=0.75,0.25/rndstrgrp.out b/data/sqsdb/BCC_A2/sqsdb_lev=2_a=0.75,0.25/rndstrgrp.out
new file mode 100644
index 0000000..47dfdf3
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=2_a=0.75,0.25/rndstrgrp.out
@@ -0,0 +1,8 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.500000 0.500000 0.500000
+0.500000 -0.500000 0.500000
+0.500000 0.500000 -0.500000
+
+0.000000 0.000000 0.000000 a_A=0.750000,a_B=0.250000
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=3_a=0.33333,0.33333,0.33333/bestcorr.out b/data/sqsdb/BCC_A2/sqsdb_lev=3_a=0.33333,0.33333,0.33333/bestcorr.out
new file mode 100644
index 0000000..4e797ee
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=3_a=0.33333,0.33333,0.33333/bestcorr.out
@@ -0,0 +1,41 @@
+2	0.866025	-0.003906	0.000000	-0.003906
+2	0.866025	0.006766	-0.000000	0.006766
+2	0.866025	-0.011719	0.000000	-0.011719
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.009021	-0.000000	0.009021
+2	1.000000	0.010417	0.000000	0.010417
+2	1.414214	-0.000000	0.000000	-0.000000
+2	1.414214	0.013532	-0.000000	0.013532
+2	1.414214	-0.005208	0.000000	-0.005208
+2	1.658312	0.003906	0.000000	0.003906
+2	1.658312	-0.013532	-0.000000	-0.013532
+2	1.658312	0.014323	0.000000	0.014323
+3	1.000000	-0.007813	0.000000	-0.007813
+3	1.000000	-0.005638	-0.000000	-0.005638
+3	1.000000	-0.020297	-0.000000	-0.020297
+3	1.000000	-0.005859	0.000000	-0.005859
+3	1.000000	-0.022135	0.000000	-0.022135
+3	1.000000	-0.004511	-0.000000	-0.004511
+3	1.414214	-0.001953	0.000000	-0.001953
+3	1.414214	0.006766	-0.000000	0.006766
+3	1.414214	0.010149	-0.000000	0.010149
+3	1.414214	-0.003906	0.000000	-0.003906
+3	1.414214	-0.004557	0.000000	-0.004557
+3	1.414214	-0.012404	-0.000000	-0.012404
+3	1.414214	-0.003906	0.000000	-0.003906
+3	1.414214	0.004511	-0.000000	0.004511
+3	1.414214	0.002255	-0.000000	0.002255
+3	1.414214	0.009115	0.000000	0.009115
+3	1.414214	0.001302	0.000000	0.001302
+3	1.414214	-0.002255	-0.000000	-0.002255
+3	1.414214	0.001953	0.000000	0.001953
+3	1.414214	-0.013532	-0.000000	-0.013532
+3	1.414214	-0.004557	0.000000	-0.004557
+3	1.414214	0.000000	-0.000000	0.000000
+4	1.000000	-0.003906	0.000000	-0.003906
+4	1.000000	-0.006202	-0.000000	-0.006202
+4	1.000000	0.000000	0.000000	0.000000
+4	1.000000	-0.018880	0.000000	-0.018880
+4	1.000000	0.002819	-0.000000	0.002819
+4	1.000000	0.007812	0.000000	0.007812
+Objective_function= -46.242716
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=3_a=0.33333,0.33333,0.33333/bestsqs.out b/data/sqsdb/BCC_A2/sqsdb_lev=3_a=0.33333,0.33333,0.33333/bestsqs.out
new file mode 100644
index 0000000..3432775
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=3_a=0.33333,0.33333,0.33333/bestsqs.out
@@ -0,0 +1,54 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 -1.000000 3.000000
+0.000000 -3.000000 1.000000
+3.000000 1.000000 -1.000000
+3.000000 -1.000000 2.000000 a_A
+3.000000 -2.000000 2.000000 a_A
+0.500000 -3.500000 3.500000 a_B
+3.000000 0.000000 1.000000 a_B
+3.000000 -1.000000 1.000000 a_A
+0.500000 -1.500000 2.500000 a_C
+3.000000 -2.000000 1.000000 a_C
+0.500000 -2.500000 2.500000 a_A
+1.000000 -2.000000 3.000000 a_B
+1.000000 -3.000000 3.000000 a_A
+3.000000 0.000000 0.000000 a_C
+0.500000 -0.500000 1.500000 a_C
+3.000000 -1.000000 0.000000 a_C
+0.500000 -1.500000 1.500000 a_A
+1.000000 -1.000000 2.000000 a_C
+0.500000 -2.500000 1.500000 a_B
+1.000000 -2.000000 2.000000 a_C
+1.500000 -1.500000 2.500000 a_B
+1.000000 -3.000000 2.000000 a_C
+1.500000 -2.500000 2.500000 a_C
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diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=3_a=0.33333,0.33333,0.33333/clusters.out b/data/sqsdb/BCC_A2/sqsdb_lev=3_a=0.33333,0.33333,0.33333/clusters.out
new file mode 100644
index 0000000..3b92872
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=3_a=0.33333,0.33333,0.33333/clusters.out
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diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=3_a=0.33333,0.33333,0.33333/go b/data/sqsdb/BCC_A2/sqsdb_lev=3_a=0.33333,0.33333,0.33333/go
new file mode 100755
index 0000000..66f7b8a
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=3_a=0.33333,0.33333,0.33333/go
@@ -0,0 +1,2 @@
+#!/bin/sh
+corrdump -nop -noe -2=1.7 -3=1.5 -4=1.3 -ro -l=rndstr.in  -clus ; getclus
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=3_a=0.33333,0.33333,0.33333/job.in b/data/sqsdb/BCC_A2/sqsdb_lev=3_a=0.33333,0.33333,0.33333/job.in
new file mode 100755
index 0000000..a86843a
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=3_a=0.33333,0.33333,0.33333/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -wr=20 -wn=0.75 -wd=1 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=3_a=0.33333,0.33333,0.33333/rndstr.in b/data/sqsdb/BCC_A2/sqsdb_lev=3_a=0.33333,0.33333,0.33333/rndstr.in
new file mode 100644
index 0000000..fffb7bf
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=3_a=0.33333,0.33333,0.33333/rndstr.in
@@ -0,0 +1,5 @@
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+0 0 0 a_A=0.33333,a_B=0.33333,a_C=0.33333
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=3_a=0.33333,0.33333,0.33333/rndstrgrp.out b/data/sqsdb/BCC_A2/sqsdb_lev=3_a=0.33333,0.33333,0.33333/rndstrgrp.out
new file mode 100644
index 0000000..9a94b21
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=3_a=0.33333,0.33333,0.33333/rndstrgrp.out
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diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=4_a=0.5,0.25,0.25/bestcorr.out b/data/sqsdb/BCC_A2/sqsdb_lev=4_a=0.5,0.25,0.25/bestcorr.out
new file mode 100644
index 0000000..7752c85
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=4_a=0.5,0.25,0.25/bestcorr.out
@@ -0,0 +1,41 @@
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+4	1.000000	-0.005920	0.000000	-0.005920
+4	1.000000	-0.002930	0.000000	-0.002930
+Objective_function= -62.963706
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=4_a=0.5,0.25,0.25/bestsqs.out b/data/sqsdb/BCC_A2/sqsdb_lev=4_a=0.5,0.25,0.25/bestsqs.out
new file mode 100644
index 0000000..f511a28
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=4_a=0.5,0.25,0.25/bestsqs.out
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diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=4_a=0.5,0.25,0.25/clusters.out b/data/sqsdb/BCC_A2/sqsdb_lev=4_a=0.5,0.25,0.25/clusters.out
new file mode 100644
index 0000000..3b92872
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=4_a=0.5,0.25,0.25/clusters.out
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diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=4_a=0.5,0.25,0.25/go b/data/sqsdb/BCC_A2/sqsdb_lev=4_a=0.5,0.25,0.25/go
new file mode 100755
index 0000000..66f7b8a
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=4_a=0.5,0.25,0.25/go
@@ -0,0 +1,2 @@
+#!/bin/sh
+corrdump -nop -noe -2=1.7 -3=1.5 -4=1.3 -ro -l=rndstr.in  -clus ; getclus
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=4_a=0.5,0.25,0.25/job.in b/data/sqsdb/BCC_A2/sqsdb_lev=4_a=0.5,0.25,0.25/job.in
new file mode 100755
index 0000000..bbcf2d6
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=4_a=0.5,0.25,0.25/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -wr=20 -wn=0.75 -wd=1 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=4_a=0.5,0.25,0.25/rndstr.in b/data/sqsdb/BCC_A2/sqsdb_lev=4_a=0.5,0.25,0.25/rndstr.in
new file mode 100644
index 0000000..bbd4b4b
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=4_a=0.5,0.25,0.25/rndstr.in
@@ -0,0 +1,5 @@
+1 1 1 90 90 90
+0.5  0.5  0.5
+0.5 -0.5  0.5
+0.5  0.5 -0.5
+0 0 0 a_A=0.5,a_B=0.25,a_C=0.25
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=4_a=0.5,0.25,0.25/rndstrgrp.out b/data/sqsdb/BCC_A2/sqsdb_lev=4_a=0.5,0.25,0.25/rndstrgrp.out
new file mode 100644
index 0000000..fcbfcd5
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=4_a=0.5,0.25,0.25/rndstrgrp.out
@@ -0,0 +1,8 @@
+1.000000 0.000000 0.000000
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+0.000000 0.000000 1.000000
+0.500000 0.500000 0.500000
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+0.500000 0.500000 -0.500000
+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.250000,a_C=0.250000
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.625,0.375/bestcorr.out b/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.625,0.375/bestcorr.out
new file mode 100644
index 0000000..ebee5c2
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.625,0.375/bestcorr.out
@@ -0,0 +1,23 @@
+2	0.866025	0.062500	0.062500	0.000000
+2	1.000000	0.041667	0.062500	-0.020833
+2	1.414214	0.000000	0.062500	-0.062500
+2	1.658312	0.083333	0.062500	0.020833
+2	1.732051	0.062500	0.062500	0.000000
+2	2.000000	0.000000	0.062500	-0.062500
+3	1.000000	-0.020833	-0.015625	-0.005208
+3	1.414214	0.000000	-0.015625	0.015625
+3	1.414214	0.000000	-0.015625	0.015625
+3	1.414214	0.000000	-0.015625	0.015625
+3	1.658312	0.020833	-0.015625	0.036458
+3	1.658312	-0.010417	-0.015625	0.005208
+3	1.658312	-0.020833	-0.015625	-0.005208
+3	1.658312	-0.020833	-0.015625	-0.005208
+3	1.658312	0.010417	-0.015625	0.026042
+4	1.000000	0.000000	0.003906	-0.003906
+4	1.414214	0.000000	0.003906	-0.003906
+4	1.414214	0.020833	0.003906	0.016927
+4	1.414214	0.000000	0.003906	-0.003906
+4	1.414214	0.000000	0.003906	-0.003906
+4	1.414214	0.000000	0.003906	-0.003906
+4	1.414214	0.000000	0.003906	-0.003906
+Objective_function= -53.388169
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.625,0.375/bestsqs.out b/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.625,0.375/bestsqs.out
new file mode 100644
index 0000000..89adb57
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.625,0.375/bestsqs.out
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
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+-0.500000 -1.500000 2.500000
+-0.000000 2.000000 -1.000000
+-4.000000 -2.000000 -1.000000
+-4.000000 -1.000000 0.000000 a_B
+-4.000000 -2.000000 0.000000 a_A
+-3.500000 -1.500000 0.500000 a_A
+-3.000000 -2.000000 1.000000 a_B
+-4.000000 -1.000000 -1.000000 a_A
+-3.500000 -0.500000 -0.500000 a_A
+-3.500000 -1.500000 -0.500000 a_B
+-3.000000 -1.000000 -0.000000 a_B
+-2.500000 -0.500000 0.500000 a_B
+-2.500000 -1.500000 0.500000 a_A
+-2.000000 -1.000000 1.000000 a_A
+-1.500000 -1.500000 1.500000 a_A
+-4.000000 -2.000000 1.000000 a_A
+-3.000000 0.000000 -1.000000 a_A
+-3.500000 -2.500000 1.500000 a_A
+-2.500000 -0.500000 -0.500000 a_B
+-2.000000 0.000000 0.000000 a_A
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+-1.500000 -0.500000 0.500000 a_B
+-1.000000 0.000000 1.000000 a_A
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+-0.500000 -0.500000 1.500000 a_A
+-3.000000 -1.000000 1.000000 a_A
+-2.500000 -1.500000 1.500000 a_A
+-1.500000 0.500000 -0.500000 a_B
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+-1.000000 0.000000 0.000000 a_A
+-0.500000 0.500000 0.500000 a_B
+-0.500000 -0.500000 0.500000 a_A
+-1.500000 -0.500000 1.500000 a_A
+-1.000000 -1.000000 2.000000 a_A
+-4.500000 -1.500000 0.500000 a_A
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.625,0.375/clusters.out b/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.625,0.375/clusters.out
new file mode 100644
index 0000000..b172c9f
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.625,0.375/clusters.out
@@ -0,0 +1,155 @@
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+
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.625,0.375/rndstr.in b/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.625,0.375/rndstr.in
new file mode 100644
index 0000000..8657539
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.625,0.375/rndstr.in
@@ -0,0 +1,5 @@
+1 1 1 90 90 90
+0.5  0.5  0.5
+0.5 -0.5  0.5
+0.5  0.5 -0.5
+0 0 0 a_A=0.625,a_B=0.375
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.625,0.375/rndstrgrp.out b/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.625,0.375/rndstrgrp.out
new file mode 100644
index 0000000..e51224e
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.625,0.375/rndstrgrp.out
@@ -0,0 +1,8 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.500000 0.500000 0.500000
+0.500000 -0.500000 0.500000
+0.500000 0.500000 -0.500000
+
+0.000000 0.000000 0.000000 a_A=0.625000,a_B=0.375000
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.875,0.125/bestcorr.out b/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.875,0.125/bestcorr.out
new file mode 100644
index 0000000..09e9369
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.875,0.125/bestcorr.out
@@ -0,0 +1,23 @@
+2	0.866025	0.562500	0.562500	0.000000
+2	1.000000	0.541667	0.562500	-0.020833
+2	1.414214	0.562500	0.562500	0.000000
+2	1.658312	0.562500	0.562500	0.000000
+2	1.732051	0.562500	0.562500	0.000000
+2	2.000000	0.541667	0.562500	-0.020833
+3	1.000000	-0.416667	-0.421875	0.005208
+3	1.414214	-0.416667	-0.421875	0.005208
+3	1.414214	-0.395833	-0.421875	0.026042
+3	1.414214	-0.437500	-0.421875	-0.015625
+3	1.658312	-0.406250	-0.421875	0.015625
+3	1.658312	-0.427083	-0.421875	-0.005208
+3	1.658312	-0.406250	-0.421875	0.015625
+3	1.658312	-0.416667	-0.421875	0.005208
+3	1.658312	-0.427083	-0.421875	-0.005208
+4	1.000000	0.333333	0.316406	0.016927
+4	1.414214	0.312500	0.316406	-0.003906
+4	1.414214	0.312500	0.316406	-0.003906
+4	1.414214	0.291667	0.316406	-0.024740
+4	1.414214	0.312500	0.316406	-0.003906
+4	1.414214	0.312500	0.316406	-0.003906
+4	1.414214	0.375000	0.316406	0.058594
+Objective_function= -53.392799
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.875,0.125/bestsqs.out b/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.875,0.125/bestsqs.out
new file mode 100644
index 0000000..99211c4
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.875,0.125/bestsqs.out
@@ -0,0 +1,38 @@
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diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.875,0.125/clusters.out b/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.875,0.125/clusters.out
new file mode 100644
index 0000000..b172c9f
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.875,0.125/clusters.out
@@ -0,0 +1,155 @@
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+
+6
+1.00000
+4
+1.50000 0.50000 0.50000 0 0
+1.00000 -0.00000 1.00000 0 0
+1.00000 1.00000 1.00000 0 0
+0.50000 0.50000 0.50000 0 0
+
+6
+1.41421
+4
+1.50000 0.50000 0.50000 0 0
+1.00000 -0.00000 1.00000 0 0
+1.00000 1.00000 1.00000 0 0
+0.50000 0.50000 1.50000 0 0
+
+24
+1.41421
+4
+1.50000 0.50000 0.50000 0 0
+1.00000 1.00000 1.00000 0 0
+0.50000 0.50000 0.50000 0 0
+0.50000 0.50000 1.50000 0 0
+
+3
+1.41421
+4
+1.50000 0.50000 0.50000 0 0
+1.50000 0.50000 1.50000 0 0
+0.50000 0.50000 0.50000 0 0
+0.50000 0.50000 1.50000 0 0
+
+8
+1.41421
+4
+1.50000 0.50000 0.50000 0 0
+1.00000 -0.00000 1.00000 0 0
+1.50000 -0.50000 1.50000 0 0
+0.50000 0.50000 1.50000 0 0
+
+8
+1.41421
+4
+1.50000 0.50000 0.50000 0 0
+1.50000 0.50000 1.50000 0 0
+1.50000 -0.50000 1.50000 0 0
+0.50000 0.50000 1.50000 0 0
+
+2
+1.41421
+4
+1.50000 0.50000 0.50000 0 0
+0.50000 -0.50000 0.50000 0 0
+1.50000 -0.50000 1.50000 0 0
+0.50000 0.50000 1.50000 0 0
+
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.875,0.125/rndstr.in b/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.875,0.125/rndstr.in
new file mode 100644
index 0000000..4bf861d
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.875,0.125/rndstr.in
@@ -0,0 +1,5 @@
+1 1 1 90 90 90
+0.5  0.5  0.5
+0.5 -0.5  0.5
+0.5  0.5 -0.5
+0 0 0 a_A=0.875,a_B=0.125
diff --git a/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.875,0.125/rndstrgrp.out b/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.875,0.125/rndstrgrp.out
new file mode 100644
index 0000000..f6d959b
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsdb_lev=5_a=0.875,0.125/rndstrgrp.out
@@ -0,0 +1,8 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.500000 0.500000 0.500000
+0.500000 -0.500000 0.500000
+0.500000 0.500000 -0.500000
+
+0.000000 0.000000 0.000000 a_A=0.875000,a_B=0.125000
diff --git a/data/sqsdb/BCC_A2/sqsgen.in b/data/sqsdb/BCC_A2/sqsgen.in
new file mode 100644
index 0000000..5760c4d
--- /dev/null
+++ b/data/sqsdb/BCC_A2/sqsgen.in
@@ -0,0 +1,7 @@
+level=0         a=1
+level=1         a=0.5,0.5
+level=2         a=0.75,0.25
+level=3         a=0.33333,0.33333,0.33333
+level=4         a=0.5,0.25,0.25
+level=5         a=0.875,0.125
+level=5         a=0.625,0.375
diff --git a/data/sqsdb/BETASN_A5/notes.txt b/data/sqsdb/BETASN_A5/notes.txt
new file mode 100644
index 0000000..be35e74
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/notes.txt
@@ -0,0 +1 @@
+The c/a ratio cannot be uniquely determined. The experimental value is used.
diff --git a/data/sqsdb/BETASN_A5/rndstr.skel b/data/sqsdb/BETASN_A5/rndstr.skel
new file mode 100644
index 0000000..c04c314
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/rndstr.skel
@@ -0,0 +1,8 @@
+
+1 1 0.5456 90 90 90
+-0.5 0.5 0.5
+ 0.5 -0.5 0.5
+ 0.5 0.5 -0.5
+
+0 0 0.5 b
+0 0.5 0.75 b
diff --git a/data/sqsdb/BETASN_A5/rndstr.skel.sspp b/data/sqsdb/BETASN_A5/rndstr.skel.sspp
new file mode 100644
index 0000000..9013e02
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/rndstr.skel.sspp
@@ -0,0 +1,8 @@
+#const a=1; c=0.5456;
+{a} {a} {c} {90} {90} {90}
+-0.5  0.5  0.5
+ 0.5 -0.5  0.5
+ 0.5  0.5 -0.5
+#const b="b";
+{0} {0} {1/2} {b}
+{0} {1/2} {3/4} {b}
diff --git a/data/sqsdb/BETASN_A5/sqsdb_lev=0_b=1/bestsqs.out b/data/sqsdb/BETASN_A5/sqsdb_lev=0_b=1/bestsqs.out
new file mode 100644
index 0000000..4b05e91
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/sqsdb_lev=0_b=1/bestsqs.out
@@ -0,0 +1,8 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 0.545600
+-0.500000 0.500000 0.500000
+0.500000 -0.500000 0.500000
+0.500000 0.500000 -0.500000
+0.000000 0.000000 0.500000 b_A
+0.000000 0.500000 0.750000 b_A
diff --git a/data/sqsdb/BETASN_A5/sqsdb_lev=0_b=1/rndstr.in b/data/sqsdb/BETASN_A5/sqsdb_lev=0_b=1/rndstr.in
new file mode 100644
index 0000000..5a57670
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/sqsdb_lev=0_b=1/rndstr.in
@@ -0,0 +1,8 @@
+
+1 1 0.5456 90 90 90
+-0.5 0.5 0.5
+ 0.5 -0.5 0.5
+ 0.5 0.5 -0.5
+
+0 0 0.5 b_A=1
+0 0.5 0.75 b_A=1
diff --git a/data/sqsdb/BETASN_A5/sqsdb_lev=1_b=0.5,0.5/bestcorr.out b/data/sqsdb/BETASN_A5/sqsdb_lev=1_b=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..fe4f25a
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/sqsdb_lev=1_b=0.5,0.5/bestcorr.out
@@ -0,0 +1,25 @@
+2	0.518271	0.000000	0.000000	0.000000
+2	0.545600	0.000000	0.000000	0.000000
+2	0.646100	0.000000	0.000000	0.000000
+2	0.757905	0.000000	0.000000	0.000000
+2	0.845650	0.000000	0.000000	0.000000
+2	1.000000	-0.416667	0.000000	-0.416667
+2	1.077795	0.000000	0.000000	0.000000
+2	1.081563	-0.083333	0.000000	-0.083333
+2	1.091200	0.000000	0.000000	0.000000
+2	1.126324	-0.020833	0.000000	-0.020833
+2	1.139157	-0.041667	0.000000	-0.041667
+2	1.190565	0.000000	0.000000	0.000000
+3	0.646100	0.000000	0.000000	0.000000
+3	0.757905	0.000000	0.000000	0.000000
+3	0.757905	0.000000	0.000000	0.000000
+3	0.757905	0.000000	0.000000	0.000000
+3	0.845650	-0.083333	0.000000	-0.083333
+3	0.845650	0.041667	0.000000	0.041667
+4	0.757905	0.000000	0.000000	0.000000
+4	0.757905	0.000000	0.000000	0.000000
+4	0.757905	0.000000	0.000000	0.000000
+4	0.845650	-0.166667	0.000000	-0.166667
+4	0.845650	0.000000	0.000000	0.000000
+4	0.845650	0.041667	0.000000	0.041667
+Objective_function= -544.172163
diff --git a/data/sqsdb/BETASN_A5/sqsdb_lev=1_b=0.5,0.5/bestsqs.out b/data/sqsdb/BETASN_A5/sqsdb_lev=1_b=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..eddb8bd
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/sqsdb_lev=1_b=0.5,0.5/bestsqs.out
@@ -0,0 +1,54 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 0.545600
+2.500000 1.500000 1.500000
+1.500000 2.500000 -1.500000
+-2.500000 -1.500000 1.500000
+-1.000000 -0.000000 1.500000 b_B
+1.500000 2.500000 -1.000000 b_A
+-0.500000 0.500000 1.000000 b_B
+1.500000 2.500000 -0.000000 b_A
+1.500000 2.500000 1.000000 b_A
+0.000000 1.000000 0.500000 b_B
+0.500000 0.500000 1.000000 b_B
+-0.000000 1.000000 1.500000 b_A
+0.500000 0.500000 2.000000 b_A
+-2.000000 -1.000000 1.500000 b_A
+0.500000 1.500000 0.000000 b_B
+1.000000 1.000000 0.500000 b_A
+0.500000 1.500000 1.000000 b_A
+1.000000 1.000000 1.500000 b_B
+-1.500000 -0.500000 1.000000 b_A
+1.000000 2.000000 -0.500000 b_A
+1.000000 2.000000 0.500000 b_B
+1.500000 1.500000 1.000000 b_B
+1.000000 2.000000 1.500000 b_A
+-1.000000 0.000000 0.500000 b_A
+2.000000 2.000000 0.500000 b_B
+2.000000 2.000000 1.500000 b_B
+2.500000 2.500000 1.000000 b_B
+3.000000 3.000000 0.500000 b_B
+1.500000 2.000000 0.250000 b_A
+0.000000 0.500000 0.750000 b_A
+2.000000 2.500000 -0.250000 b_A
+-0.000000 0.500000 1.750000 b_A
+2.500000 2.000000 1.250000 b_B
+-0.000000 1.500000 0.750000 b_B
+0.500000 1.000000 1.250000 b_B
+2.500000 3.000000 0.250000 b_B
+0.500000 1.000000 2.250000 b_B
+0.500000 1.000000 0.250000 b_A
+-1.000000 -0.500000 1.750000 b_B
+1.000000 1.500000 0.750000 b_A
+1.500000 1.000000 1.250000 b_A
+1.000000 1.500000 1.750000 b_A
+1.000000 1.500000 -0.250000 b_B
+-0.500000 0.000000 1.250000 b_A
+-0.500000 -0.000000 2.250000 b_B
+1.500000 2.000000 1.250000 b_B
+-0.500000 -0.000000 0.250000 b_B
+-1.000000 0.500000 0.750000 b_A
+2.000000 2.500000 0.750000 b_A
+-0.500000 1.000000 0.250000 b_A
+-0.000000 1.500000 -0.250000 b_B
+-1.000000 -0.500000 0.750000 b_B
diff --git a/data/sqsdb/BETASN_A5/sqsdb_lev=1_b=0.5,0.5/clusters.out b/data/sqsdb/BETASN_A5/sqsdb_lev=1_b=0.5,0.5/clusters.out
new file mode 100644
index 0000000..aeb89f6
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/sqsdb_lev=1_b=0.5,0.5/clusters.out
@@ -0,0 +1,162 @@
+4
+0.51827
+2
+0.50000 0.00000 0.25000 0 0
+0.50000 0.50000 0.00000 0 0
+
+2
+0.54560
+2
+0.50000 0.50000 0.00000 0 0
+0.50000 0.50000 -1.00000 0 0
+
+4
+0.64610
+2
+0.50000 0.00000 0.25000 0 0
+0.50000 -0.50000 1.00000 0 0
+
+8
+0.75790
+2
+0.50000 0.00000 0.25000 0 0
+1.00000 0.50000 -0.25000 0 0
+
+4
+0.84565
+2
+0.50000 0.00000 0.25000 0 0
+-0.00000 -0.00000 1.50000 0 0
+
+4
+1.00000
+2
+0.50000 0.00000 0.25000 0 0
+-0.50000 0.00000 0.25000 0 0
+
+4
+1.07780
+2
+0.50000 0.00000 0.25000 0 0
+0.50000 -0.50000 2.00000 0 0
+
+8
+1.08156
+2
+0.50000 0.00000 0.25000 0 0
+0.00000 -0.50000 -1.25000 0 0
+
+2
+1.09120
+2
+0.50000 0.00000 0.25000 0 0
+0.50000 0.00000 -1.75000 0 0
+
+8
+1.12632
+2
+0.50000 0.00000 0.25000 0 0
+0.00000 -1.00000 0.50000 0 0
+
+8
+1.13916
+2
+0.50000 0.50000 0.00000 0 0
+0.50000 1.50000 -1.00000 0 0
+
+8
+1.19056
+2
+0.50000 0.00000 0.25000 0 0
+0.00000 -1.00000 -0.50000 0 0
+
+8
+0.64610
+3
+0.50000 0.00000 0.25000 0 0
+0.50000 -0.50000 0.00000 0 0
+0.50000 -0.50000 1.00000 0 0
+
+8
+0.75790
+3
+0.50000 0.00000 0.25000 0 0
+0.50000 0.50000 0.00000 0 0
+1.00000 0.50000 -0.25000 0 0
+
+16
+0.75790
+3
+0.50000 0.00000 0.25000 0 0
+1.00000 -0.00000 0.50000 0 0
+1.00000 0.50000 -0.25000 0 0
+
+8
+0.75790
+3
+0.50000 0.00000 0.25000 0 0
+0.50000 0.00000 -0.75000 0 0
+1.00000 0.50000 -0.25000 0 0
+
+8
+0.84565
+3
+0.50000 0.00000 0.25000 0 0
+-0.00000 -0.00000 0.50000 0 0
+-0.00000 -0.00000 1.50000 0 0
+
+16
+0.84565
+3
+0.50000 0.00000 0.25000 0 0
+0.50000 -0.50000 1.00000 0 0
+-0.00000 -0.00000 1.50000 0 0
+
+8
+0.75790
+4
+0.50000 0.00000 0.25000 0 0
+1.00000 -0.00000 0.50000 0 0
+0.50000 0.50000 0.00000 0 0
+1.00000 0.50000 -0.25000 0 0
+
+16
+0.75790
+4
+0.50000 0.00000 0.25000 0 0
+0.50000 0.50000 0.00000 0 0
+0.50000 0.00000 -0.75000 0 0
+1.00000 0.50000 -0.25000 0 0
+
+8
+0.75790
+4
+0.50000 0.00000 0.25000 0 0
+1.00000 -0.00000 0.50000 0 0
+1.00000 0.00000 -0.50000 0 0
+1.00000 0.50000 -0.25000 0 0
+
+4
+0.84565
+4
+0.50000 0.00000 0.25000 0 0
+-0.00000 -0.00000 0.50000 0 0
+0.50000 0.00000 1.25000 0 0
+-0.00000 -0.00000 1.50000 0 0
+
+16
+0.84565
+4
+0.50000 0.00000 0.25000 0 0
+-0.00000 -0.00000 0.50000 0 0
+0.50000 -0.50000 1.00000 0 0
+-0.00000 -0.00000 1.50000 0 0
+
+16
+0.84565
+4
+0.50000 0.00000 0.25000 0 0
+-0.00000 -0.00000 0.50000 0 0
+-0.00000 0.50000 0.75000 0 0
+-0.00000 -0.00000 1.50000 0 0
+
diff --git a/data/sqsdb/BETASN_A5/sqsdb_lev=1_b=0.5,0.5/go b/data/sqsdb/BETASN_A5/sqsdb_lev=1_b=0.5,0.5/go
new file mode 100755
index 0000000..2bc4097
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/sqsdb_lev=1_b=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.2 -3=0.9 -4=0.9 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/BETASN_A5/sqsdb_lev=1_b=0.5,0.5/job.in b/data/sqsdb/BETASN_A5/sqsdb_lev=1_b=0.5,0.5/job.in
new file mode 100755
index 0000000..f7fddae
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/sqsdb_lev=1_b=0.5,0.5/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=10:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J A5_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/BETASN_A5/sqsdb_lev=1_b=0.5,0.5/rndstr.in b/data/sqsdb/BETASN_A5/sqsdb_lev=1_b=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..badd4ee
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/sqsdb_lev=1_b=0.5,0.5/rndstr.in
@@ -0,0 +1,8 @@
+
+1 1 0.5456 90 90 90
+-0.5 0.5 0.5
+ 0.5 -0.5 0.5
+ 0.5 0.5 -0.5
+
+0 0 0.5 b_A=0.5,b_B=0.5
+0 0.5 0.75 b_A=0.5,b_B=0.5
diff --git a/data/sqsdb/BETASN_A5/sqsdb_lev=1_b=0.5,0.5/rndstrgrp.out b/data/sqsdb/BETASN_A5/sqsdb_lev=1_b=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..0fdca65
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/sqsdb_lev=1_b=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,9 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 0.545600
+-0.500000 0.500000 0.500000
+0.500000 -0.500000 0.500000
+0.500000 0.500000 -0.500000
+
+0.000000 0.000000 0.500000 b_A=0.500000,b_B=0.500000
+0.000000 0.500000 0.750000 b_A=0.500000,b_B=0.500000
diff --git a/data/sqsdb/BETASN_A5/sqsdb_lev=1_b=0.5,0.5/sqsparam.in b/data/sqsdb/BETASN_A5/sqsdb_lev=1_b=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..a94e7d2
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/sqsdb_lev=1_b=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+3 10 3 7
diff --git a/data/sqsdb/BETASN_A5/sqsdb_lev=2_b=0.75,0.25/bestcorr.out b/data/sqsdb/BETASN_A5/sqsdb_lev=2_b=0.75,0.25/bestcorr.out
new file mode 100644
index 0000000..705172c
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/sqsdb_lev=2_b=0.75,0.25/bestcorr.out
@@ -0,0 +1,25 @@
+2	0.518271	0.250000	0.250000	0.000000
+2	0.545600	0.250000	0.250000	0.000000
+2	0.646100	0.250000	0.250000	0.000000
+2	0.757905	0.250000	0.250000	0.000000
+2	0.845650	0.250000	0.250000	0.000000
+2	1.000000	0.166667	0.250000	-0.083333
+2	1.077795	0.125000	0.250000	-0.125000
+2	1.081563	0.187500	0.250000	-0.062500
+2	1.091200	0.166667	0.250000	-0.083333
+2	1.126324	0.250000	0.250000	0.000000
+2	1.139157	0.250000	0.250000	0.000000
+2	1.190565	0.250000	0.250000	0.000000
+3	0.646100	-0.125000	-0.125000	0.000000
+3	0.757905	-0.125000	-0.125000	0.000000
+3	0.757905	-0.125000	-0.125000	0.000000
+3	0.757905	-0.125000	-0.125000	0.000000
+3	0.845650	-0.125000	-0.125000	0.000000
+3	0.845650	-0.125000	-0.125000	0.000000
+4	0.757905	0.000000	0.062500	-0.062500
+4	0.757905	0.083333	0.062500	0.020833
+4	0.757905	0.083333	0.062500	0.020833
+4	0.845650	0.000000	0.062500	-0.062500
+4	0.845650	0.041667	0.062500	-0.020833
+4	0.845650	0.041667	0.062500	-0.020833
+Objective_function= -502.352786
diff --git a/data/sqsdb/BETASN_A5/sqsdb_lev=2_b=0.75,0.25/bestsqs.out b/data/sqsdb/BETASN_A5/sqsdb_lev=2_b=0.75,0.25/bestsqs.out
new file mode 100644
index 0000000..a1fc3b8
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/sqsdb_lev=2_b=0.75,0.25/bestsqs.out
@@ -0,0 +1,54 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 0.545600
+2.000000 -1.000000 0.000000
+1.000000 -2.000000 0.000000
+-1.000000 1.000000 -4.000000
+-0.500000 0.500000 -3.000000 b_A
+0.500000 -0.500000 -3.000000 b_A
+-0.000000 0.000000 -2.500000 b_A
+2.500000 -2.500000 -2.000000 b_A
+1.500000 -1.500000 -3.000000 b_B
+1.000000 -1.000000 -2.500000 b_B
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diff --git a/data/sqsdb/BETASN_A5/sqsdb_lev=2_b=0.75,0.25/clusters.out b/data/sqsdb/BETASN_A5/sqsdb_lev=2_b=0.75,0.25/clusters.out
new file mode 100644
index 0000000..aeb89f6
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/sqsdb_lev=2_b=0.75,0.25/clusters.out
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diff --git a/data/sqsdb/BETASN_A5/sqsdb_lev=2_b=0.75,0.25/go b/data/sqsdb/BETASN_A5/sqsdb_lev=2_b=0.75,0.25/go
new file mode 100755
index 0000000..2bc4097
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/sqsdb_lev=2_b=0.75,0.25/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.2 -3=0.9 -4=0.9 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/BETASN_A5/sqsdb_lev=2_b=0.75,0.25/job.in b/data/sqsdb/BETASN_A5/sqsdb_lev=2_b=0.75,0.25/job.in
new file mode 100755
index 0000000..ee2e0d8
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/sqsdb_lev=2_b=0.75,0.25/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=10:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J A5_lv2
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/BETASN_A5/sqsdb_lev=2_b=0.75,0.25/rndstr.in b/data/sqsdb/BETASN_A5/sqsdb_lev=2_b=0.75,0.25/rndstr.in
new file mode 100644
index 0000000..6868f64
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/sqsdb_lev=2_b=0.75,0.25/rndstr.in
@@ -0,0 +1,8 @@
+
+1 1 0.5456 90 90 90
+-0.5 0.5 0.5
+ 0.5 -0.5 0.5
+ 0.5 0.5 -0.5
+
+0 0 0.5 b_A=0.75,b_B=0.25
+0 0.5 0.75 b_A=0.75,b_B=0.25
diff --git a/data/sqsdb/BETASN_A5/sqsdb_lev=2_b=0.75,0.25/rndstrgrp.out b/data/sqsdb/BETASN_A5/sqsdb_lev=2_b=0.75,0.25/rndstrgrp.out
new file mode 100644
index 0000000..8cd1ca6
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/sqsdb_lev=2_b=0.75,0.25/rndstrgrp.out
@@ -0,0 +1,9 @@
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+
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+0.000000 0.500000 0.750000 b_A=0.750000,b_B=0.250000
diff --git a/data/sqsdb/BETASN_A5/sqsdb_lev=2_b=0.75,0.25/sqsparam.in b/data/sqsdb/BETASN_A5/sqsdb_lev=2_b=0.75,0.25/sqsparam.in
new file mode 100644
index 0000000..a94e7d2
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/sqsdb_lev=2_b=0.75,0.25/sqsparam.in
@@ -0,0 +1 @@
+3 10 3 7
diff --git a/data/sqsdb/BETASN_A5/sqsdb_lev=3_b=0.33333,0.33333,0.33333/bestcorr.out b/data/sqsdb/BETASN_A5/sqsdb_lev=3_b=0.33333,0.33333,0.33333/bestcorr.out
new file mode 100644
index 0000000..46e417c
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/sqsdb_lev=3_b=0.33333,0.33333,0.33333/bestcorr.out
@@ -0,0 +1,44 @@
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+2	0.518271	-0.000000	-0.000000	-0.000000
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+2	0.646100	0.007812	0.000000	0.007812
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+2	0.757905	0.013532	-0.000000	0.013532
+2	0.757905	0.046875	0.000000	0.046875
+2	0.845650	0.007812	0.000000	0.007812
+2	0.845650	0.027063	-0.000000	0.027063
+2	0.845650	-0.085938	0.000000	-0.085938
+3	0.646100	-0.003906	0.000000	-0.003906
+3	0.646100	-0.006766	-0.000000	-0.006766
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+3	0.646100	0.003906	0.000000	0.003906
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+3	0.757905	0.010149	-0.000000	0.010149
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+3	0.757905	-0.005859	0.000000	-0.005859
+3	0.757905	-0.003383	-0.000000	-0.003383
+3	0.757905	0.010742	0.000000	0.010742
+3	0.757905	0.001691	-0.000000	0.001691
+3	0.757905	-0.001691	-0.000000	-0.001691
+3	0.757905	0.002930	0.000000	0.002930
+3	0.757905	-0.005074	-0.000000	-0.005074
+3	0.757905	0.020508	0.000000	0.020508
+3	0.757905	-0.012695	0.000000	-0.012695
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+3	0.757905	0.005859	0.000000	0.005859
+3	0.757905	0.000000	-0.000000	0.000000
+Objective_function= -32.991545
diff --git a/data/sqsdb/BETASN_A5/sqsdb_lev=3_b=0.33333,0.33333,0.33333/bestsqs.out b/data/sqsdb/BETASN_A5/sqsdb_lev=3_b=0.33333,0.33333,0.33333/bestsqs.out
new file mode 100644
index 0000000..b2b2a97
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/sqsdb_lev=3_b=0.33333,0.33333,0.33333/bestsqs.out
@@ -0,0 +1,54 @@
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diff --git a/data/sqsdb/BETASN_A5/sqsdb_lev=3_b=0.33333,0.33333,0.33333/clusters.out b/data/sqsdb/BETASN_A5/sqsdb_lev=3_b=0.33333,0.33333,0.33333/clusters.out
new file mode 100644
index 0000000..416c284
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/sqsdb_lev=3_b=0.33333,0.33333,0.33333/clusters.out
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+1.00000 0.50000 -0.25000 1 0
+
+16
+0.75790
+3
+0.50000 0.00000 0.25000 1 1
+1.00000 -0.00000 0.50000 1 1
+1.00000 0.50000 -0.25000 1 0
+
+16
+0.75790
+3
+0.50000 0.00000 0.25000 1 0
+1.00000 -0.00000 0.50000 1 0
+1.00000 0.50000 -0.25000 1 1
+
+16
+0.75790
+3
+0.50000 0.00000 0.25000 1 1
+1.00000 -0.00000 0.50000 1 0
+1.00000 0.50000 -0.25000 1 1
+
+16
+0.75790
+3
+0.50000 0.00000 0.25000 1 0
+1.00000 -0.00000 0.50000 1 1
+1.00000 0.50000 -0.25000 1 1
+
+16
+0.75790
+3
+0.50000 0.00000 0.25000 1 1
+1.00000 -0.00000 0.50000 1 1
+1.00000 0.50000 -0.25000 1 1
+
+8
+0.75790
+3
+0.50000 0.00000 0.25000 1 0
+0.50000 0.00000 -0.75000 1 0
+1.00000 0.50000 -0.25000 1 0
+
+16
+0.75790
+3
+0.50000 0.00000 0.25000 1 1
+0.50000 0.00000 -0.75000 1 0
+1.00000 0.50000 -0.25000 1 0
+
+8
+0.75790
+3
+0.50000 0.00000 0.25000 1 1
+0.50000 0.00000 -0.75000 1 1
+1.00000 0.50000 -0.25000 1 0
+
+8
+0.75790
+3
+0.50000 0.00000 0.25000 1 0
+0.50000 0.00000 -0.75000 1 0
+1.00000 0.50000 -0.25000 1 1
+
+16
+0.75790
+3
+0.50000 0.00000 0.25000 1 1
+0.50000 0.00000 -0.75000 1 0
+1.00000 0.50000 -0.25000 1 1
+
+8
+0.75790
+3
+0.50000 0.00000 0.25000 1 1
+0.50000 0.00000 -0.75000 1 1
+1.00000 0.50000 -0.25000 1 1
+
diff --git a/data/sqsdb/BETASN_A5/sqsdb_lev=3_b=0.33333,0.33333,0.33333/go b/data/sqsdb/BETASN_A5/sqsdb_lev=3_b=0.33333,0.33333,0.33333/go
new file mode 100755
index 0000000..b13edae
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/sqsdb_lev=3_b=0.33333,0.33333,0.33333/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=0.9 -3=0.7 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/BETASN_A5/sqsdb_lev=3_b=0.33333,0.33333,0.33333/job.in b/data/sqsdb/BETASN_A5/sqsdb_lev=3_b=0.33333,0.33333,0.33333/job.in
new file mode 100755
index 0000000..0a6e4f0
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/sqsdb_lev=3_b=0.33333,0.33333,0.33333/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=10:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J A5_lv3
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/BETASN_A5/sqsdb_lev=3_b=0.33333,0.33333,0.33333/rndstr.in b/data/sqsdb/BETASN_A5/sqsdb_lev=3_b=0.33333,0.33333,0.33333/rndstr.in
new file mode 100644
index 0000000..4a80c63
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/sqsdb_lev=3_b=0.33333,0.33333,0.33333/rndstr.in
@@ -0,0 +1,8 @@
+
+1 1 0.5456 90 90 90
+-0.5 0.5 0.5
+ 0.5 -0.5 0.5
+ 0.5 0.5 -0.5
+
+0 0 0.5 b_A=0.33333,b_B=0.33333,b_C=0.33333
+0 0.5 0.75 b_A=0.33333,b_B=0.33333,b_C=0.33333
diff --git a/data/sqsdb/BETASN_A5/sqsdb_lev=3_b=0.33333,0.33333,0.33333/rndstrgrp.out b/data/sqsdb/BETASN_A5/sqsdb_lev=3_b=0.33333,0.33333,0.33333/rndstrgrp.out
new file mode 100644
index 0000000..cb4a5c6
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/sqsdb_lev=3_b=0.33333,0.33333,0.33333/rndstrgrp.out
@@ -0,0 +1,9 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 0.545600
+-0.500000 0.500000 0.500000
+0.500000 -0.500000 0.500000
+0.500000 0.500000 -0.500000
+
+0.000000 0.000000 0.500000 b_A=0.333330,b_B=0.333330,b_C=0.333330
+0.000000 0.500000 0.750000 b_A=0.333330,b_B=0.333330,b_C=0.333330
diff --git a/data/sqsdb/BETASN_A5/sqsdb_lev=3_b=0.33333,0.33333,0.33333/sqsparam.in b/data/sqsdb/BETASN_A5/sqsdb_lev=3_b=0.33333,0.33333,0.33333/sqsparam.in
new file mode 100644
index 0000000..a94e7d2
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/sqsdb_lev=3_b=0.33333,0.33333,0.33333/sqsparam.in
@@ -0,0 +1 @@
+3 10 3 7
diff --git a/data/sqsdb/BETASN_A5/sqsgen.in b/data/sqsdb/BETASN_A5/sqsgen.in
new file mode 100644
index 0000000..70706e1
--- /dev/null
+++ b/data/sqsdb/BETASN_A5/sqsgen.in
@@ -0,0 +1,4 @@
+level=0 b=1
+level=1 b=0.5,0.5
+level=2 b=0.75,0.25
+level=3 b=0.33333,0.33333,0.33333
diff --git a/data/sqsdb/CDI2_C6/rndstr.skel b/data/sqsdb/CDI2_C6/rndstr.skel
new file mode 100644
index 0000000..2637954
--- /dev/null
+++ b/data/sqsdb/CDI2_C6/rndstr.skel
@@ -0,0 +1,10 @@
+
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+
+0.333333 0.666667 0.25 d
+0.666667 0.333333 -0.25 d
+
+0 0 0 a
diff --git a/data/sqsdb/CDI2_C6/rndstr.skel.sspp b/data/sqsdb/CDI2_C6/rndstr.skel.sspp
new file mode 100644
index 0000000..8776039
--- /dev/null
+++ b/data/sqsdb/CDI2_C6/rndstr.skel.sspp
@@ -0,0 +1,10 @@
+#const a=1; c=1.63299;
+{a} {a} {c} {90} {90} {120}
+1 0 0
+0 1 0
+0 0 1
+#const z=1/4; D="d";
+{1/3} {2/3} {z} {D}
+{2/3} {1/3} {-z} {D}
+#const A="a";
+{0} {0} {0} {A}
diff --git a/data/sqsdb/CDI2_C6/sqsdb_lev=0_a=1_d=1/bestsqs.out b/data/sqsdb/CDI2_C6/sqsdb_lev=0_a=1_d=1/bestsqs.out
new file mode 100644
index 0000000..6f787b5
--- /dev/null
+++ b/data/sqsdb/CDI2_C6/sqsdb_lev=0_a=1_d=1/bestsqs.out
@@ -0,0 +1,9 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.632990
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.333333 0.666667 0.250000 d_A
+0.666667 0.333333 -0.250000 d_A
+0.000000 0.000000 0.000000 a_A
diff --git a/data/sqsdb/CDI2_C6/sqsdb_lev=0_a=1_d=1/rndstr.in b/data/sqsdb/CDI2_C6/sqsdb_lev=0_a=1_d=1/rndstr.in
new file mode 100644
index 0000000..6f30be3
--- /dev/null
+++ b/data/sqsdb/CDI2_C6/sqsdb_lev=0_a=1_d=1/rndstr.in
@@ -0,0 +1,10 @@
+
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+
+0.333333 0.666667 0.25 d_A=1
+0.666667 0.333333 -0.25 d_A=1
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=0.5,0.5_d=1/bestcorr.out b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=0.5,0.5_d=1/bestcorr.out
new file mode 100644
index 0000000..b8609cf
--- /dev/null
+++ b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=0.5,0.5_d=1/bestcorr.out
@@ -0,0 +1,15 @@
+2	1.000000	0.000000	0.000000	0.000000
+2	1.632990	0.000000	0.000000	0.000000
+2	1.732051	0.000000	0.000000	0.000000
+2	1.914852	0.000000	0.000000	0.000000
+2	2.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.732051	0.000000	0.000000	0.000000
+3	1.732051	0.000000	0.000000	0.000000
+3	1.914852	0.000000	0.000000	0.000000
+3	1.914852	0.000000	0.000000	0.000000
+3	1.914852	0.000000	0.000000	0.000000
+3	1.914852	0.000000	0.000000	0.000000
+4	1.732051	-0.333333	0.000000	-0.333333
+4	1.732051	0.000000	0.000000	0.000000
+Objective_function= -7.616599
diff --git a/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=0.5,0.5_d=1/bestsqs.out b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=0.5,0.5_d=1/bestsqs.out
new file mode 100644
index 0000000..7d10910
--- /dev/null
+++ b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=0.5,0.5_d=1/bestsqs.out
@@ -0,0 +1,30 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.632990
+1.000000 -0.000000 -1.000000
+-1.000000 -2.000000 0.000000
+-3.000000 -0.000000 -1.000000
+-3.000000 -1.000000 -1.000000 a_A
+-2.000000 -1.000000 -1.000000 a_B
+-1.000000 -1.000000 -1.000000 a_B
+0.000000 -1.000000 -1.000000 a_B
+-3.000000 -2.000000 -1.000000 a_A
+-2.000000 -2.000000 -1.000000 a_A
+-1.000000 -2.000000 -1.000000 a_B
+-3.000000 -2.000000 -2.000000 a_A
+-1.666667 -0.333333 -1.750000 d_A
+-1.666667 -0.333333 -0.750000 d_A
+-0.666667 -0.333333 -0.750000 d_A
+0.333333 -0.333333 -0.750000 d_A
+-2.666667 -1.333333 -0.750000 d_A
+-1.666667 -1.333333 -0.750000 d_A
+-0.666667 -1.333333 -0.750000 d_A
+-2.666667 -1.333333 -1.750000 d_A
+-2.333333 -0.666667 -1.250000 d_A
+-1.333333 -0.666667 -1.250000 d_A
+-0.333333 -0.666667 -1.250000 d_A
+-0.333333 -0.666667 -0.250000 d_A
+-2.333333 -1.666667 -1.250000 d_A
+-1.333333 -1.666667 -1.250000 d_A
+-1.333333 -1.666667 -0.250000 d_A
+-3.333333 -1.666667 -1.250000 d_A
diff --git a/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=0.5,0.5_d=1/clusters.out b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=0.5,0.5_d=1/clusters.out
new file mode 100644
index 0000000..e95a627
--- /dev/null
+++ b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=0.5,0.5_d=1/clusters.out
@@ -0,0 +1,95 @@
+3
+1.00000
+2
+1.00000 1.00000 1.00000 0 0
+1.00000 2.00000 1.00000 0 0
+
+1
+1.63299
+2
+1.00000 1.00000 1.00000 0 0
+1.00000 1.00000 0.00000 0 0
+
+3
+1.73205
+2
+1.00000 1.00000 1.00000 0 0
+2.00000 0.00000 1.00000 0 0
+
+6
+1.91485
+2
+1.00000 1.00000 1.00000 0 0
+1.00000 0.00000 0.00000 0 0
+
+3
+2.00000
+2
+1.00000 1.00000 1.00000 0 0
+-1.00000 1.00000 1.00000 0 0
+
+2
+1.00000
+3
+1.00000 1.00000 1.00000 0 0
+2.00000 1.00000 1.00000 0 0
+1.00000 0.00000 1.00000 0 0
+
+6
+1.73205
+3
+1.00000 1.00000 1.00000 0 0
+1.00000 0.00000 1.00000 0 0
+2.00000 0.00000 1.00000 0 0
+
+2
+1.73205
+3
+1.00000 1.00000 1.00000 0 0
+3.00000 2.00000 1.00000 0 0
+2.00000 0.00000 1.00000 0 0
+
+12
+1.91485
+3
+1.00000 1.00000 1.00000 0 0
+1.00000 0.00000 1.00000 0 0
+1.00000 0.00000 0.00000 0 0
+
+6
+1.91485
+3
+1.00000 1.00000 1.00000 0 0
+2.00000 1.00000 1.00000 0 0
+1.00000 0.00000 0.00000 0 0
+
+6
+1.91485
+3
+1.00000 1.00000 1.00000 0 0
+0.00000 0.00000 1.00000 0 0
+1.00000 0.00000 0.00000 0 0
+
+12
+1.91485
+3
+1.00000 1.00000 1.00000 0 0
+2.00000 0.00000 1.00000 0 0
+1.00000 0.00000 0.00000 0 0
+
+3
+1.73205
+4
+1.00000 1.00000 1.00000 0 0
+2.00000 1.00000 1.00000 0 0
+1.00000 0.00000 1.00000 0 0
+2.00000 0.00000 1.00000 0 0
+
+2
+1.73205
+4
+1.00000 1.00000 1.00000 0 0
+2.00000 1.00000 1.00000 0 0
+3.00000 2.00000 1.00000 0 0
+2.00000 0.00000 1.00000 0 0
+
diff --git a/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=0.5,0.5_d=1/go b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=0.5,0.5_d=1/go
new file mode 100755
index 0000000..04b4d25
--- /dev/null
+++ b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=0.5,0.5_d=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2 -3=1.95 -4=1.8 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=0.5,0.5_d=1/job.in b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=0.5,0.5_d=1/job.in
new file mode 100755
index 0000000..45de499
--- /dev/null
+++ b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=0.5,0.5_d=1/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J C6_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=24 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=0.5,0.5_d=1/rndstr.in b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=0.5,0.5_d=1/rndstr.in
new file mode 100644
index 0000000..8525986
--- /dev/null
+++ b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=0.5,0.5_d=1/rndstr.in
@@ -0,0 +1,10 @@
+
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+
+0.333333 0.666667 0.25 d_A=1
+0.666667 0.333333 -0.25 d_A=1
+
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=0.5,0.5_d=1/rndstrgrp.out b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=0.5,0.5_d=1/rndstrgrp.out
new file mode 100644
index 0000000..88ae663
--- /dev/null
+++ b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=0.5,0.5_d=1/rndstrgrp.out
@@ -0,0 +1,11 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.632990
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
+
+0.333333 0.666667 0.250000 d_A=1.000000
+0.666667 0.333333 -0.250000 d_A=1.000000
diff --git a/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=1_d=0.5,0.5/bestcorr.out b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=1_d=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..c79bb6a
--- /dev/null
+++ b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=1_d=0.5,0.5/bestcorr.out
@@ -0,0 +1,26 @@
+2	0.999995	0.000000	0.000000	0.000000
+2	0.999995	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.414203	0.000000	0.000000	0.000000
+2	1.414203	0.000000	0.000000	0.000000
+2	1.632990	0.000000	0.000000	0.000000
+2	1.732042	0.000000	0.000000	0.000000
+2	1.732042	0.000000	0.000000	0.000000
+2	1.732051	0.000000	0.000000	0.000000
+2	1.914852	0.000000	0.000000	0.000000
+2	2.000000	-0.333333	0.000000	-0.333333
+3	0.999995	0.000000	0.000000	0.000000
+3	0.999995	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.414203	0.000000	0.000000	0.000000
+3	1.414203	0.000000	0.000000	0.000000
+4	0.999995	0.000000	0.000000	0.000000
+4	0.999995	0.000000	0.000000	0.000000
+4	1.414203	0.000000	0.000000	0.000000
+4	1.414203	0.000000	0.000000	0.000000
+4	1.414203	-0.333333	0.000000	-0.333333
+4	1.414203	0.000000	0.000000	0.000000
+4	1.414203	-0.333333	0.000000	-0.333333
+4	1.414203	0.000000	0.000000	0.000000
+Objective_function= -5.351728
diff --git a/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=1_d=0.5,0.5/bestsqs.out b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=1_d=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..c04d13f
--- /dev/null
+++ b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=1_d=0.5,0.5/bestsqs.out
@@ -0,0 +1,30 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.632990
+0.000000 1.000000 1.000000
+-2.000000 0.000000 0.000000
+-2.000000 -3.000000 1.000000
+-2.666667 -2.333333 1.250000 d_B
+-3.666667 -2.333333 1.250000 d_B
+-2.666667 -1.333333 1.250000 d_A
+-1.666667 -1.333333 1.250000 d_A
+-1.666667 -0.333333 1.250000 d_A
+-2.666667 -0.333333 1.250000 d_A
+-1.666667 -0.333333 0.250000 d_B
+-0.666667 -0.333333 0.250000 d_B
+-3.333333 -1.666666 1.750000 d_B
+-2.333333 -1.666666 1.750000 d_A
+-1.333333 -1.666666 0.750000 d_A
+-2.333333 -1.666666 0.750000 d_B
+-2.333333 -0.666666 0.750000 d_B
+-1.333333 -0.666666 0.750000 d_A
+-0.333333 0.333334 0.750000 d_A
+-1.333333 0.333334 0.750000 d_B
+-3.000000 -2.000000 2.000000 a_A
+-4.000000 -2.000000 2.000000 a_A
+-3.000000 -2.000000 1.000000 a_A
+-2.000000 -2.000000 1.000000 a_A
+-2.000000 -1.000000 1.000000 a_A
+-3.000000 -1.000000 1.000000 a_A
+-2.000000 0.000000 1.000000 a_A
+-1.000000 0.000000 1.000000 a_A
diff --git a/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=1_d=0.5,0.5/clusters.out b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=1_d=0.5,0.5/clusters.out
new file mode 100644
index 0000000..dd5cc1b
--- /dev/null
+++ b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=1_d=0.5,0.5/clusters.out
@@ -0,0 +1,172 @@
+3
+1.00000
+2
+0.66667 0.33333 0.75000 0 0
+1.33333 0.66667 0.25000 0 0
+
+3
+1.00000
+2
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diff --git a/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=1_d=0.5,0.5/go b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=1_d=0.5,0.5/go
new file mode 100755
index 0000000..dfe5853
--- /dev/null
+++ b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=1_d=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2 -3=1.5 -4=1.5 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=1_d=0.5,0.5/job.in b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=1_d=0.5,0.5/job.in
new file mode 100755
index 0000000..45de499
--- /dev/null
+++ b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=1_d=0.5,0.5/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J C6_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=24 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=1_d=0.5,0.5/rndstr.in b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=1_d=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..2f64fe3
--- /dev/null
+++ b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=1_d=0.5,0.5/rndstr.in
@@ -0,0 +1,10 @@
+
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+
+0.333333 0.666667 0.25 d_A=0.5,d_B=0.5
+0.666667 0.333333 -0.25 d_A=0.5,d_B=0.5
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=1_d=0.5,0.5/rndstrgrp.out b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=1_d=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..e57abd1
--- /dev/null
+++ b/data/sqsdb/CDI2_C6/sqsdb_lev=1_a=1_d=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,11 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.632990
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.333333 0.666667 0.250000 d_A=0.500000,d_B=0.500000
+-0.333333 0.333334 -0.250000 d_A=0.500000,d_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=1.000000
diff --git a/data/sqsdb/CDI2_C6/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/bestcorr.out b/data/sqsdb/CDI2_C6/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..f6f1e58
--- /dev/null
+++ b/data/sqsdb/CDI2_C6/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/bestcorr.out
@@ -0,0 +1,33 @@
+2	0.707102	0.000000	0.000000	0.000000
+2	0.999995	0.000000	0.000000	0.000000
+2	0.999995	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.224742	0.000000	0.000000	0.000000
+2	1.354002	0.000000	0.000000	0.000000
+2	1.414203	0.000000	0.000000	0.000000
+2	1.414203	0.000000	0.000000	0.000000
+3	0.999995	0.000000	0.000000	0.000000
+3	0.999995	0.000000	0.000000	0.000000
+3	0.999995	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.224742	0.000000	0.000000	0.000000
+3	1.224742	0.000000	0.000000	0.000000
+3	1.224742	0.000000	0.000000	0.000000
+4	0.999995	0.000000	0.000000	0.000000
+4	0.999995	0.333333	0.000000	0.333333
+4	0.999995	0.000000	0.000000	0.000000
+4	0.999995	0.000000	0.000000	0.000000
+4	1.000000	0.000000	0.000000	0.000000
+4	1.000000	0.000000	0.000000	0.000000
+4	1.224742	-0.333333	0.000000	-0.333333
+4	1.224742	-0.166667	0.000000	-0.166667
+4	1.224742	-0.166667	0.000000	-0.166667
+4	1.224742	0.000000	0.000000	0.000000
+4	1.224742	0.000000	0.000000	0.000000
+4	1.224742	0.333333	0.000000	0.333333
+Objective_function= -343.399988
diff --git a/data/sqsdb/CDI2_C6/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/bestsqs.out b/data/sqsdb/CDI2_C6/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..5e5357a
--- /dev/null
+++ b/data/sqsdb/CDI2_C6/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/bestsqs.out
@@ -0,0 +1,30 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
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+-0.000000 -2.000000 -1.000000
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diff --git a/data/sqsdb/CDI2_C6/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/clusters.out b/data/sqsdb/CDI2_C6/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/clusters.out
new file mode 100644
index 0000000..762dc25
--- /dev/null
+++ b/data/sqsdb/CDI2_C6/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/clusters.out
@@ -0,0 +1,227 @@
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diff --git a/data/sqsdb/CDI2_C6/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/go b/data/sqsdb/CDI2_C6/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/go
new file mode 100755
index 0000000..c4dcd7e
--- /dev/null
+++ b/data/sqsdb/CDI2_C6/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.5 -3=1.3 -4=1.3 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/CDI2_C6/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/job.in b/data/sqsdb/CDI2_C6/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/job.in
new file mode 100755
index 0000000..45de499
--- /dev/null
+++ b/data/sqsdb/CDI2_C6/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J C6_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=24 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/CDI2_C6/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/rndstr.in b/data/sqsdb/CDI2_C6/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..1703398
--- /dev/null
+++ b/data/sqsdb/CDI2_C6/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/rndstr.in
@@ -0,0 +1,10 @@
+
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+
+0.333333 0.666667 0.25 d_A=0.5,d_B=0.5
+0.666667 0.333333 -0.25 d_A=0.5,d_B=0.5
+
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/CDI2_C6/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/rndstrgrp.out b/data/sqsdb/CDI2_C6/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..a5476f6
--- /dev/null
+++ b/data/sqsdb/CDI2_C6/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,11 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.632990
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.333333 0.666667 0.250000 d_A=0.500000,d_B=0.500000
+-0.333333 0.333334 -0.250000 d_A=0.500000,d_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
diff --git a/data/sqsdb/CDI2_C6/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/sqsparam.in b/data/sqsdb/CDI2_C6/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..fa5710b
--- /dev/null
+++ b/data/sqsdb/CDI2_C6/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+2 10 2 5
diff --git a/data/sqsdb/CDI2_C6/sqsgen.in b/data/sqsdb/CDI2_C6/sqsgen.in
new file mode 100644
index 0000000..5363ce3
--- /dev/null
+++ b/data/sqsdb/CDI2_C6/sqsgen.in
@@ -0,0 +1,4 @@
+level=0 a=1         d=1
+level=1 a=0.5,0.5   d=1
+level=1 a=1         d=0.5,0.5
+level=2 a=0.5,0.5   d=0.5,0.5
diff --git a/data/sqsdb/CHI_A12/notes.txt b/data/sqsdb/CHI_A12/notes.txt
new file mode 100644
index 0000000..be41fdf
--- /dev/null
+++ b/data/sqsdb/CHI_A12/notes.txt
@@ -0,0 +1 @@
+http://som.web.cmu.edu/structures/S025-alpha-Mn.html
diff --git a/data/sqsdb/CHI_A12/rndstr.skel b/data/sqsdb/CHI_A12/rndstr.skel
new file mode 100644
index 0000000..eb21f32
--- /dev/null
+++ b/data/sqsdb/CHI_A12/rndstr.skel
@@ -0,0 +1,38 @@
+3.0789 3.0789 3.0789 90 90 90
+-0.5 0.5 0.5
+ 0.5 -0.5 0.5
+ 0.5 0.5 -0.5
+
+0 0 0 ac
+
+0.317 0.317 0.317 ac
+-0.317 -0.317 0.317 ac
+-0.317 0.317 -0.317 ac
+0.317 -0.317 -0.317 ac
+
+0.089 0.089 0.278 g1
+-0.089 -0.089 0.278 g1
+-0.089 0.089 -0.278 g1
+0.089 -0.089 -0.278 g1
+0.278 0.089 0.089 g1
+0.278 -0.089 -0.089 g1
+-0.278 -0.089 0.089 g1
+-0.278 0.089 -0.089 g1
+0.089 0.278 0.089 g1
+-0.089 0.278 -0.089 g1
+0.089 -0.278 -0.089 g1
+-0.089 -0.278 0.089 g1
+
+0.356 0.356 0.042 g2
+-0.356 -0.356 0.042 g2
+-0.356 0.356 -0.042 g2
+0.356 -0.356 -0.042 g2
+0.042 0.356 0.356 g2
+0.042 -0.356 -0.356 g2
+-0.042 -0.356 0.356 g2
+-0.042 0.356 -0.356 g2
+0.356 0.042 0.356 g2
+-0.356 0.042 -0.356 g2
+0.356 -0.042 -0.356 g2
+-0.356 -0.042 0.356 g2
+
diff --git a/data/sqsdb/CHI_A12/rndstr.skel.sspp b/data/sqsdb/CHI_A12/rndstr.skel.sspp
new file mode 100644
index 0000000..0ef4f59
--- /dev/null
+++ b/data/sqsdb/CHI_A12/rndstr.skel.sspp
@@ -0,0 +1,38 @@
+#const a=8.8940/2.88869;
+{a} {a} {a} {90} {90} {90}
+-0.5  0.5  0.5
+ 0.5 -0.5  0.5
+ 0.5  0.5 -0.5
+#const x=0.0890; z=0.2780; g="g1";
+{x} {x} {z} {g}
+{-x} {-x} {z} {g}
+{-x} {x} {-z} {g}
+{x} {-x} {-z} {g}
+{z} {x} {x} {g}
+{z} {-x} {-x} {g}
+{-z} {-x} {x} {g}
+{-z} {x} {-x} {g}
+{x} {z} {x} {g}
+{-x} {z} {-x} {g}
+{x} {-z} {-x} {g}
+{-x} {-z} {x} {g}
+#const x=0.3560; z=0.0420; g="g2";
+{x} {x} {z} {g}
+{-x} {-x} {z} {g}
+{-x} {x} {-z} {g}
+{x} {-x} {-z} {g}
+{z} {x} {x} {g}
+{z} {-x} {-x} {g}
+{-z} {-x} {x} {g}
+{-z} {x} {-x} {g}
+{x} {z} {x} {g}
+{-x} {z} {-x} {g}
+{x} {-z} {-x} {g}
+{-x} {-z} {x} {g}
+#const x=0.3170; c="ac";
+{x} {x} {x} {c}
+{-x} {-x} {x} {c}
+{-x} {x} {-x} {c}
+{x} {-x} {-x} {c}
+#const a="ac";
+{0} {0} {0} {a}
diff --git a/data/sqsdb/CHI_A12/sqsdb_lev=0_ac=1_g1=1_g2=1/bestsqs.out b/data/sqsdb/CHI_A12/sqsdb_lev=0_ac=1_g1=1_g2=1/bestsqs.out
new file mode 100644
index 0000000..5b6e7b3
--- /dev/null
+++ b/data/sqsdb/CHI_A12/sqsdb_lev=0_ac=1_g1=1_g2=1/bestsqs.out
@@ -0,0 +1,38 @@
+3.0789 3.0789 3.0789 90 90 90
+-0.5 0.5 0.5
+ 0.5 -0.5 0.5
+ 0.5 0.5 -0.5
+
+0 0 0 ac_A
+
+0.317 0.317 0.317 ac_A
+-0.317 -0.317 0.317 ac_A
+-0.317 0.317 -0.317 ac_A
+0.317 -0.317 -0.317 ac_A
+
+0.089 0.089 0.278 g1_A
+-0.089 -0.089 0.278 g1_A
+-0.089 0.089 -0.278 g1_A
+0.089 -0.089 -0.278 g1_A
+0.278 0.089 0.089 g1_A
+0.278 -0.089 -0.089 g1_A
+-0.278 -0.089 0.089 g1_A
+-0.278 0.089 -0.089 g1_A
+0.089 0.278 0.089 g1_A
+-0.089 0.278 -0.089 g1_A
+0.089 -0.278 -0.089 g1_A
+-0.089 -0.278 0.089 g1_A
+
+0.356 0.356 0.042 g2_A
+-0.356 -0.356 0.042 g2_A
+-0.356 0.356 -0.042 g2_A
+0.356 -0.356 -0.042 g2_A
+0.042 0.356 0.356 g2_A
+0.042 -0.356 -0.356 g2_A
+-0.042 -0.356 0.356 g2_A
+-0.042 0.356 -0.356 g2_A
+0.356 0.042 0.356 g2_A
+-0.356 0.042 -0.356 g2_A
+0.356 -0.042 -0.356 g2_A
+-0.356 -0.042 0.356 g2_A
+
diff --git a/data/sqsdb/CHI_A12/sqsdb_lev=0_ac=1_g1=1_g2=1/rndstr.in b/data/sqsdb/CHI_A12/sqsdb_lev=0_ac=1_g1=1_g2=1/rndstr.in
new file mode 100644
index 0000000..24d0eba
--- /dev/null
+++ b/data/sqsdb/CHI_A12/sqsdb_lev=0_ac=1_g1=1_g2=1/rndstr.in
@@ -0,0 +1,38 @@
+3.0789 3.0789 3.0789 90 90 90
+-0.5 0.5 0.5
+ 0.5 -0.5 0.5
+ 0.5 0.5 -0.5
+
+0 0 0 ac_A=1
+
+0.317 0.317 0.317 ac_A=1
+-0.317 -0.317 0.317 ac_A=1
+-0.317 0.317 -0.317 ac_A=1
+0.317 -0.317 -0.317 ac_A=1
+
+0.089 0.089 0.278 g1_A=1
+-0.089 -0.089 0.278 g1_A=1
+-0.089 0.089 -0.278 g1_A=1
+0.089 -0.089 -0.278 g1_A=1
+0.278 0.089 0.089 g1_A=1
+0.278 -0.089 -0.089 g1_A=1
+-0.278 -0.089 0.089 g1_A=1
+-0.278 0.089 -0.089 g1_A=1
+0.089 0.278 0.089 g1_A=1
+-0.089 0.278 -0.089 g1_A=1
+0.089 -0.278 -0.089 g1_A=1
+-0.089 -0.278 0.089 g1_A=1
+
+0.356 0.356 0.042 g2_A=1
+-0.356 -0.356 0.042 g2_A=1
+-0.356 0.356 -0.042 g2_A=1
+0.356 -0.356 -0.042 g2_A=1
+0.042 0.356 0.356 g2_A=1
+0.042 -0.356 -0.356 g2_A=1
+-0.042 -0.356 0.356 g2_A=1
+-0.042 0.356 -0.356 g2_A=1
+0.356 0.042 0.356 g2_A=1
+-0.356 0.042 -0.356 g2_A=1
+0.356 -0.042 -0.356 g2_A=1
+-0.356 -0.042 0.356 g2_A=1
+
diff --git a/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=0.5,0.5_g1=1_g2=1/bestcorr.out b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=0.5,0.5_g1=1_g2=1/bestcorr.out
new file mode 100644
index 0000000..f50fe4a
--- /dev/null
+++ b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=0.5,0.5_g1=1_g2=1/bestcorr.out
@@ -0,0 +1,32 @@
+2	0.975904	0.000000	0.000000	0.000000
+2	1.593645	-0.333333	0.000000	-0.333333
+2	1.646311	0.000000	0.000000	0.000000
+2	1.690501	0.000000	0.000000	0.000000
+2	2.253940	0.333333	0.000000	0.333333
+2	2.515420	0.000000	0.000000	0.000000
+2	2.638650	0.000000	0.000000	0.000000
+2	2.666406	0.000000	0.000000	0.000000
+2	2.666406	0.000000	0.000000	0.000000
+2	2.666406	0.000000	0.000000	0.000000
+2	2.760577	-0.333333	0.000000	-0.333333
+3	1.593645	0.000000	0.000000	0.000000
+3	1.593645	0.000000	0.000000	0.000000
+3	1.646311	0.000000	0.000000	0.000000
+3	1.690501	0.000000	0.000000	0.000000
+3	2.253940	0.000000	0.000000	0.000000
+3	2.253940	0.000000	0.000000	0.000000
+3	2.515420	0.000000	0.000000	0.000000
+3	2.515420	0.000000	0.000000	0.000000
+3	2.515420	0.000000	0.000000	0.000000
+4	1.593645	0.000000	0.000000	0.000000
+4	1.593645	1.000000	0.000000	1.000000
+4	1.646311	0.000000	0.000000	0.000000
+4	1.690501	0.000000	0.000000	0.000000
+4	2.253940	-0.333333	0.000000	-0.333333
+4	2.253940	0.000000	0.000000	0.000000
+4	2.253940	1.000000	0.000000	1.000000
+4	2.515420	0.000000	0.000000	0.000000
+4	2.515420	0.000000	0.000000	0.000000
+4	2.515420	0.000000	0.000000	0.000000
+4	2.515420	0.000000	0.000000	0.000000
+Objective_function= -37.651018
diff --git a/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=0.5,0.5_g1=1_g2=1/bestsqs.out b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=0.5,0.5_g1=1_g2=1/bestsqs.out
new file mode 100644
index 0000000..ecf1eaa
--- /dev/null
+++ b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=0.5,0.5_g1=1_g2=1/bestsqs.out
@@ -0,0 +1,64 @@
+3.078900 0.000000 0.000000
+0.000000 3.078900 0.000000
+0.000000 0.000000 3.078900
+-0.500000 0.500000 -0.500000
+-0.500000 -0.500000 0.500000
+-0.000000 1.000000 1.000000
+-1.000000 1.000000 1.000000 ac_A
+-0.500000 0.500000 0.500000 ac_B
+-0.683000 0.317000 0.317000 ac_A
+-0.183000 0.817000 0.817000 ac_B
+-0.817000 1.183000 0.817000 ac_B
+-0.317000 0.683000 0.317000 ac_A
+-0.817000 0.817000 1.183000 ac_A
+-0.317000 0.317000 0.683000 ac_B
+-0.683000 0.683000 0.683000 ac_B
+-0.183000 0.183000 0.183000 ac_A
+-0.411000 0.589000 -0.222000 g1_A
+-0.411000 0.589000 0.778000 g1_A
+-0.589000 0.411000 -0.222000 g1_A
+-0.589000 0.411000 0.778000 g1_A
+-0.589000 0.589000 1.222000 g1_A
+-0.589000 0.589000 0.222000 g1_A
+-0.411000 0.411000 1.222000 g1_A
+-0.411000 0.411000 0.222000 g1_A
+-0.722000 0.089000 0.089000 g1_A
+-0.222000 0.589000 0.589000 g1_A
+-0.722000 0.911000 0.911000 g1_A
+-0.222000 0.411000 0.411000 g1_A
+-0.278000 0.911000 1.089000 g1_A
+-0.778000 0.411000 0.589000 g1_A
+-0.278000 1.089000 0.911000 g1_A
+-0.778000 0.589000 0.411000 g1_A
+-0.411000 -0.222000 0.589000 g1_A
+-0.411000 0.778000 0.589000 g1_A
+-0.589000 -0.222000 0.411000 g1_A
+-0.589000 0.778000 0.411000 g1_A
+-0.411000 1.222000 0.411000 g1_A
+-0.411000 0.222000 0.411000 g1_A
+-0.589000 1.222000 0.589000 g1_A
+-0.589000 0.222000 0.589000 g1_A
+-0.644000 0.356000 0.042000 g2_A
+-0.644000 0.356000 1.042000 g2_A
+-0.356000 0.644000 1.042000 g2_A
+-0.356000 0.644000 0.042000 g2_A
+-0.356000 0.356000 -0.042000 g2_A
+-0.356000 0.356000 0.958000 g2_A
+-0.644000 0.644000 0.958000 g2_A
+-0.644000 0.644000 -0.042000 g2_A
+-0.958000 0.356000 0.356000 g2_A
+-0.458000 0.856000 0.856000 g2_A
+-0.958000 0.644000 0.644000 g2_A
+-0.458000 0.144000 0.144000 g2_A
+-0.542000 1.144000 0.856000 g2_A
+-0.542000 0.144000 0.856000 g2_A
+-0.542000 0.856000 1.144000 g2_A
+-0.542000 0.856000 0.144000 g2_A
+-0.644000 0.042000 0.356000 g2_A
+-0.644000 1.042000 0.356000 g2_A
+-0.356000 1.042000 0.644000 g2_A
+-0.356000 0.042000 0.644000 g2_A
+-0.644000 0.958000 0.644000 g2_A
+-0.644000 -0.042000 0.644000 g2_A
+-0.356000 -0.042000 0.356000 g2_A
+-0.356000 0.958000 0.356000 g2_A
diff --git a/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=0.5,0.5_g1=1_g2=1/clusters.out b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=0.5,0.5_g1=1_g2=1/clusters.out
new file mode 100644
index 0000000..9a62840
--- /dev/null
+++ b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=0.5,0.5_g1=1_g2=1/clusters.out
@@ -0,0 +1,217 @@
+4
+0.97590
+2
+0.50000 0.50000 0.50000 0 0
+0.31700 0.31700 0.31700 0 0
+
+6
+1.59365
+2
+0.18300 0.81700 0.18300 0 0
+-0.18300 0.81700 -0.18300 0 0
+
+12
+1.64631
+2
+0.81700 0.18300 0.18300 0 0
+0.31700 0.31700 0.31700 0 0
+
+4
+1.69050
+2
+0.81700 0.18300 0.18300 0 0
+0.50000 0.50000 0.50000 0 0
+
+12
+2.25394
+2
+0.18300 0.18300 0.81700 0 0
+0.81700 0.18300 1.18300 0 0
+
+12
+2.51542
+2
+0.18300 0.81700 0.18300 0 0
+-0.50000 0.50000 0.50000 0 0
+
+12
+2.63865
+2
+0.50000 0.50000 0.50000 0 0
+1.31700 0.68300 0.68300 0 0
+
+12
+2.66641
+2
+0.81700 0.18300 0.18300 0 0
+0.31700 -0.31700 -0.31700 0 0
+
+4
+2.66641
+2
+0.31700 0.31700 0.31700 0 0
+-0.18300 -0.18300 -0.18300 0 0
+
+4
+2.66641
+2
+0.50000 0.50000 0.50000 0 0
+0.00000 0.00000 0.00000 0 0
+
+6
+2.76058
+2
+0.81700 0.18300 0.18300 0 0
+0.18300 0.81700 0.18300 0 0
+
+6
+1.59365
+3
+0.18300 0.81700 0.18300 0 0
+-0.00000 1.00000 0.00000 0 0
+-0.18300 0.81700 -0.18300 0 0
+
+4
+1.59365
+3
+0.18300 0.81700 0.18300 0 0
+-0.18300 1.18300 0.18300 0 0
+-0.18300 0.81700 -0.18300 0 0
+
+12
+1.64631
+3
+0.31700 0.31700 0.31700 0 0
+0.68300 0.31700 0.68300 0 0
+0.81700 0.18300 0.18300 0 0
+
+12
+1.69050
+3
+0.50000 0.50000 0.50000 0 0
+0.31700 0.31700 0.31700 0 0
+0.81700 0.18300 0.18300 0 0
+
+12
+2.25394
+3
+0.18300 0.18300 0.81700 0 0
+0.18300 -0.18300 1.18300 0 0
+0.81700 0.18300 1.18300 0 0
+
+24
+2.25394
+3
+0.18300 0.18300 0.81700 0 0
+0.68300 0.31700 0.68300 0 0
+0.81700 0.18300 1.18300 0 0
+
+12
+2.51542
+3
+0.18300 0.81700 0.18300 0 0
+-0.18300 0.81700 -0.18300 0 0
+-0.50000 0.50000 0.50000 0 0
+
+12
+2.51542
+3
+0.50000 0.50000 0.50000 0 0
+0.31700 0.31700 0.31700 0 0
+0.18300 0.18300 -0.18300 0 0
+
+24
+2.51542
+3
+0.50000 0.50000 0.50000 0 0
+0.81700 0.18300 0.18300 0 0
+0.18300 0.18300 -0.18300 0 0
+
+4
+1.59365
+4
+0.18300 0.81700 0.18300 0 0
+-0.00000 1.00000 0.00000 0 0
+-0.18300 1.18300 0.18300 0 0
+-0.18300 0.81700 -0.18300 0 0
+
+1
+1.59365
+4
+0.18300 0.81700 0.18300 0 0
+0.18300 1.18300 -0.18300 0 0
+-0.18300 1.18300 0.18300 0 0
+-0.18300 0.81700 -0.18300 0 0
+
+4
+1.64631
+4
+0.31700 0.31700 0.31700 0 0
+0.68300 0.68300 0.31700 0 0
+0.68300 0.31700 0.68300 0 0
+0.81700 0.18300 0.18300 0 0
+
+12
+1.69050
+4
+0.50000 0.50000 0.50000 0 0
+0.68300 0.68300 0.31700 0 0
+0.31700 0.31700 0.31700 0 0
+0.81700 0.18300 0.18300 0 0
+
+6
+2.25394
+4
+0.18300 0.18300 0.81700 0 0
+0.31700 0.31700 1.31700 0 0
+0.68300 0.31700 0.68300 0 0
+0.81700 0.18300 1.18300 0 0
+
+12
+2.25394
+4
+0.18300 0.18300 0.81700 0 0
+0.18300 -0.18300 1.18300 0 0
+0.31700 0.31700 1.31700 0 0
+0.81700 0.18300 1.18300 0 0
+
+3
+2.25394
+4
+0.18300 0.18300 0.81700 0 0
+0.18300 -0.18300 1.18300 0 0
+0.81700 -0.18300 0.81700 0 0
+0.81700 0.18300 1.18300 0 0
+
+4
+2.51542
+4
+0.18300 0.81700 0.18300 0 0
+-0.18300 1.18300 0.18300 0 0
+-0.18300 0.81700 -0.18300 0 0
+-0.50000 0.50000 0.50000 0 0
+
+12
+2.51542
+4
+0.18300 0.81700 0.18300 0 0
+-0.18300 0.81700 -0.18300 0 0
+-0.18300 0.18300 0.18300 0 0
+-0.50000 0.50000 0.50000 0 0
+
+24
+2.51542
+4
+0.50000 0.50000 0.50000 0 0
+0.31700 0.31700 0.31700 0 0
+0.81700 0.18300 0.18300 0 0
+0.18300 0.18300 -0.18300 0 0
+
+12
+2.51542
+4
+0.50000 0.50000 0.50000 0 0
+0.31700 0.31700 0.31700 0 0
+-0.18300 0.18300 0.18300 0 0
+0.18300 0.18300 -0.18300 0 0
+
diff --git a/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=0.5,0.5_g1=1_g2=1/go b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=0.5,0.5_g1=1_g2=1/go
new file mode 100644
index 0000000..a92b768
--- /dev/null
+++ b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=0.5,0.5_g1=1_g2=1/go
@@ -0,0 +1,4 @@
+ corrdump -nop -noe -2=3 -3=2.6 -4=2.6 -ro -l=rndstr.in  -clus ; getclus
+
+
+
diff --git a/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=0.5,0.5_g1=1_g2=1/job.in b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=0.5,0.5_g1=1_g2=1/job.in
new file mode 100755
index 0000000..e844c4d
--- /dev/null
+++ b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=0.5,0.5_g1=1_g2=1/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=58 -wr=10 -wn=0.75 -wd=1 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=0.5,0.5_g1=1_g2=1/rndstr.in b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=0.5,0.5_g1=1_g2=1/rndstr.in
new file mode 100644
index 0000000..59e05a9
--- /dev/null
+++ b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=0.5,0.5_g1=1_g2=1/rndstr.in
@@ -0,0 +1,38 @@
+3.0789 3.0789 3.0789 90 90 90
+-0.5 0.5 0.5
+ 0.5 -0.5 0.5
+ 0.5 0.5 -0.5
+
+0 0 0 ac_A=0.5,ac_B=0.5
+
+0.317 0.317 0.317 ac_A=0.5,ac_B=0.5
+-0.317 -0.317 0.317 ac_A=0.5,ac_B=0.5
+-0.317 0.317 -0.317 ac_A=0.5,ac_B=0.5
+0.317 -0.317 -0.317 ac_A=0.5,ac_B=0.5
+
+0.089 0.089 0.278 g1_A=1
+-0.089 -0.089 0.278 g1_A=1
+-0.089 0.089 -0.278 g1_A=1
+0.089 -0.089 -0.278 g1_A=1
+0.278 0.089 0.089 g1_A=1
+0.278 -0.089 -0.089 g1_A=1
+-0.278 -0.089 0.089 g1_A=1
+-0.278 0.089 -0.089 g1_A=1
+0.089 0.278 0.089 g1_A=1
+-0.089 0.278 -0.089 g1_A=1
+0.089 -0.278 -0.089 g1_A=1
+-0.089 -0.278 0.089 g1_A=1
+
+0.356 0.356 0.042 g2_A=1
+-0.356 -0.356 0.042 g2_A=1
+-0.356 0.356 -0.042 g2_A=1
+0.356 -0.356 -0.042 g2_A=1
+0.042 0.356 0.356 g2_A=1
+0.042 -0.356 -0.356 g2_A=1
+-0.042 -0.356 0.356 g2_A=1
+-0.042 0.356 -0.356 g2_A=1
+0.356 0.042 0.356 g2_A=1
+-0.356 0.042 -0.356 g2_A=1
+0.356 -0.042 -0.356 g2_A=1
+-0.356 -0.042 0.356 g2_A=1
+
diff --git a/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=0.5,0.5_g1=1_g2=1/rndstrgrp.out b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=0.5,0.5_g1=1_g2=1/rndstrgrp.out
new file mode 100644
index 0000000..0f6efa5
--- /dev/null
+++ b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=0.5,0.5_g1=1_g2=1/rndstrgrp.out
@@ -0,0 +1,39 @@
+3.078900 0.000000 0.000000
+0.000000 3.078900 0.000000
+0.000000 0.000000 3.078900
+-0.500000 0.500000 0.500000
+0.500000 -0.500000 0.500000
+0.500000 0.500000 -0.500000
+
+0.000000 0.000000 0.000000 ac_A=0.500000,ac_B=0.500000
+
+0.317000 0.317000 0.317000 ac_A=0.500000,ac_B=0.500000
+-0.317000 -0.317000 0.317000 ac_A=0.500000,ac_B=0.500000
+-0.317000 0.317000 -0.317000 ac_A=0.500000,ac_B=0.500000
+0.317000 -0.317000 -0.317000 ac_A=0.500000,ac_B=0.500000
+
+0.089000 0.089000 0.278000 g1_A=1.000000
+-0.089000 -0.089000 0.278000 g1_A=1.000000
+-0.089000 0.089000 -0.278000 g1_A=1.000000
+0.089000 -0.089000 -0.278000 g1_A=1.000000
+0.278000 0.089000 0.089000 g1_A=1.000000
+0.278000 -0.089000 -0.089000 g1_A=1.000000
+-0.278000 -0.089000 0.089000 g1_A=1.000000
+-0.278000 0.089000 -0.089000 g1_A=1.000000
+0.089000 0.278000 0.089000 g1_A=1.000000
+-0.089000 0.278000 -0.089000 g1_A=1.000000
+0.089000 -0.278000 -0.089000 g1_A=1.000000
+-0.089000 -0.278000 0.089000 g1_A=1.000000
+
+0.356000 0.356000 0.042000 g2_A=1.000000
+-0.356000 -0.356000 0.042000 g2_A=1.000000
+-0.356000 0.356000 -0.042000 g2_A=1.000000
+0.356000 -0.356000 -0.042000 g2_A=1.000000
+0.042000 0.356000 0.356000 g2_A=1.000000
+0.042000 -0.356000 -0.356000 g2_A=1.000000
+-0.042000 -0.356000 0.356000 g2_A=1.000000
+-0.042000 0.356000 -0.356000 g2_A=1.000000
+0.356000 0.042000 0.356000 g2_A=1.000000
+-0.356000 0.042000 -0.356000 g2_A=1.000000
+0.356000 -0.042000 -0.356000 g2_A=1.000000
+-0.356000 -0.042000 0.356000 g2_A=1.000000
diff --git a/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=0.5,0.5_g2=1/bestcorr.out b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=0.5,0.5_g2=1/bestcorr.out
new file mode 100644
index 0000000..98473ba
--- /dev/null
+++ b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=0.5,0.5_g2=1/bestcorr.out
@@ -0,0 +1,39 @@
+2	0.775052	0.000000	0.000000	0.000000
+2	0.822948	0.000000	0.000000	0.000000
+2	1.384115	0.000000	0.000000	0.000000
+2	1.437863	0.000000	0.000000	0.000000
+2	1.472796	0.000000	0.000000	0.000000
+2	1.598000	0.000000	0.000000	0.000000
+2	1.644772	0.166667	0.000000	0.166667
+2	1.797455	-0.333333	0.000000	-0.333333
+2	1.839163	-0.166667	0.000000	-0.166667
+3	0.822948	0.000000	0.000000	0.000000
+3	1.384115	0.000000	0.000000	0.000000
+3	1.384115	0.000000	0.000000	0.000000
+3	1.384115	0.000000	0.000000	0.000000
+3	1.437863	0.000000	0.000000	0.000000
+3	1.472796	0.000000	0.000000	0.000000
+3	1.472796	0.000000	0.000000	0.000000
+3	1.598000	0.000000	0.000000	0.000000
+3	1.598000	0.000000	0.000000	0.000000
+3	1.598000	0.000000	0.000000	0.000000
+3	1.598000	0.000000	0.000000	0.000000
+3	1.644772	0.000000	0.000000	0.000000
+3	1.644772	0.000000	0.000000	0.000000
+3	1.644772	0.000000	0.000000	0.000000
+3	1.644772	0.000000	0.000000	0.000000
+3	1.644772	0.000000	0.000000	0.000000
+4	1.384115	0.333333	0.000000	0.333333
+4	1.472796	0.333333	0.000000	0.333333
+4	1.472796	-1.000000	0.000000	-1.000000
+4	1.598000	0.000000	0.000000	0.000000
+4	1.598000	0.333333	0.000000	0.333333
+4	1.598000	0.000000	0.000000	0.000000
+4	1.598000	-0.333333	0.000000	-0.333333
+4	1.598000	-0.333333	0.000000	-0.333333
+4	1.644772	-0.500000	0.000000	-0.500000
+4	1.644772	0.000000	0.000000	0.000000
+4	1.644772	0.166667	0.000000	0.166667
+4	1.644772	0.000000	0.000000	0.000000
+4	1.644772	-0.166667	0.000000	-0.166667
+Objective_function= -47.083566
diff --git a/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=0.5,0.5_g2=1/bestsqs.out b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=0.5,0.5_g2=1/bestsqs.out
new file mode 100644
index 0000000..75954f8
--- /dev/null
+++ b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=0.5,0.5_g2=1/bestsqs.out
@@ -0,0 +1,64 @@
+3.078900 0.000000 0.000000
+0.000000 3.078900 0.000000
+0.000000 0.000000 3.078900
+-0.500000 0.500000 -0.500000
+-0.500000 -0.500000 0.500000
+-0.000000 1.000000 1.000000
+-0.411000 0.589000 -0.222000 g1_A
+-0.411000 0.589000 0.778000 g1_A
+-0.589000 0.411000 -0.222000 g1_A
+-0.589000 0.411000 0.778000 g1_B
+-0.589000 0.589000 1.222000 g1_B
+-0.589000 0.589000 0.222000 g1_B
+-0.411000 0.411000 1.222000 g1_B
+-0.411000 0.411000 0.222000 g1_A
+-0.722000 0.089000 0.089000 g1_B
+-0.222000 0.589000 0.589000 g1_A
+-0.722000 0.911000 0.911000 g1_B
+-0.222000 0.411000 0.411000 g1_A
+-0.278000 0.911000 1.089000 g1_B
+-0.778000 0.411000 0.589000 g1_B
+-0.278000 1.089000 0.911000 g1_A
+-0.778000 0.589000 0.411000 g1_A
+-0.411000 -0.222000 0.589000 g1_B
+-0.411000 0.778000 0.589000 g1_B
+-0.589000 -0.222000 0.411000 g1_A
+-0.589000 0.778000 0.411000 g1_B
+-0.411000 1.222000 0.411000 g1_B
+-0.411000 0.222000 0.411000 g1_A
+-0.589000 1.222000 0.589000 g1_A
+-0.589000 0.222000 0.589000 g1_A
+-1.000000 1.000000 1.000000 ac_A
+-0.500000 0.500000 0.500000 ac_A
+-0.683000 0.317000 0.317000 ac_A
+-0.183000 0.817000 0.817000 ac_A
+-0.817000 1.183000 0.817000 ac_A
+-0.317000 0.683000 0.317000 ac_A
+-0.817000 0.817000 1.183000 ac_A
+-0.317000 0.317000 0.683000 ac_A
+-0.683000 0.683000 0.683000 ac_A
+-0.183000 0.183000 0.183000 ac_A
+-0.644000 0.356000 0.042000 g2_A
+-0.644000 0.356000 1.042000 g2_A
+-0.356000 0.644000 1.042000 g2_A
+-0.356000 0.644000 0.042000 g2_A
+-0.356000 0.356000 -0.042000 g2_A
+-0.356000 0.356000 0.958000 g2_A
+-0.644000 0.644000 0.958000 g2_A
+-0.644000 0.644000 -0.042000 g2_A
+-0.958000 0.356000 0.356000 g2_A
+-0.458000 0.856000 0.856000 g2_A
+-0.958000 0.644000 0.644000 g2_A
+-0.458000 0.144000 0.144000 g2_A
+-0.542000 1.144000 0.856000 g2_A
+-0.542000 0.144000 0.856000 g2_A
+-0.542000 0.856000 1.144000 g2_A
+-0.542000 0.856000 0.144000 g2_A
+-0.644000 0.042000 0.356000 g2_A
+-0.644000 1.042000 0.356000 g2_A
+-0.356000 1.042000 0.644000 g2_A
+-0.356000 0.042000 0.644000 g2_A
+-0.644000 0.958000 0.644000 g2_A
+-0.644000 -0.042000 0.644000 g2_A
+-0.356000 -0.042000 0.356000 g2_A
+-0.356000 0.958000 0.356000 g2_A
diff --git a/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=0.5,0.5_g2=1/clusters.out b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=0.5,0.5_g2=1/clusters.out
new file mode 100644
index 0000000..c524940
--- /dev/null
+++ b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=0.5,0.5_g2=1/clusters.out
@@ -0,0 +1,270 @@
+6
+0.77505
+2
+0.41100 0.58900 0.22200 0 0
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+
+12
+0.82295
+2
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+
+24
+1.38412
+2
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+
+24
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+2
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+
+12
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+
+12
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+2
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+-0.08900 0.08900 -0.27800 0 0
+
+24
+1.64477
+2
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+
+12
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+2
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+
+24
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+2
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+4
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+3
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+
+24
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+3
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+8
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+
+24
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+
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+
+24
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+4
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+0.08900 0.08900 0.27800 0 0
+
+24
+1.64477
+4
+0.58900 0.22200 0.41100 0 0
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+0.08900 0.08900 0.27800 0 0
+
+24
+1.64477
+4
+0.08900 0.27800 0.08900 0 0
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+0.41100 0.41100 -0.22200 0 0
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+
diff --git a/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=0.5,0.5_g2=1/go b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=0.5,0.5_g2=1/go
new file mode 100644
index 0000000..69eb7a9
--- /dev/null
+++ b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=0.5,0.5_g2=1/go
@@ -0,0 +1,4 @@
+ corrdump -nop -noe -2=2 -3=1.7 -4=1.7 -ro -l=rndstr.in  -clus ; getclus
+
+
+
diff --git a/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=0.5,0.5_g2=1/job.in b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=0.5,0.5_g2=1/job.in
new file mode 100755
index 0000000..e844c4d
--- /dev/null
+++ b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=0.5,0.5_g2=1/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=58 -wr=10 -wn=0.75 -wd=1 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=0.5,0.5_g2=1/rndstr.in b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=0.5,0.5_g2=1/rndstr.in
new file mode 100644
index 0000000..f2d62bc
--- /dev/null
+++ b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=0.5,0.5_g2=1/rndstr.in
@@ -0,0 +1,38 @@
+3.0789 3.0789 3.0789 90 90 90
+-0.5 0.5 0.5
+ 0.5 -0.5 0.5
+ 0.5 0.5 -0.5
+
+0 0 0 ac_A=1
+
+0.317 0.317 0.317 ac_A=1
+-0.317 -0.317 0.317 ac_A=1
+-0.317 0.317 -0.317 ac_A=1
+0.317 -0.317 -0.317 ac_A=1
+
+0.089 0.089 0.278 g1_A=0.5,g1_B=0.5
+-0.089 -0.089 0.278 g1_A=0.5,g1_B=0.5
+-0.089 0.089 -0.278 g1_A=0.5,g1_B=0.5
+0.089 -0.089 -0.278 g1_A=0.5,g1_B=0.5
+0.278 0.089 0.089 g1_A=0.5,g1_B=0.5
+0.278 -0.089 -0.089 g1_A=0.5,g1_B=0.5
+-0.278 -0.089 0.089 g1_A=0.5,g1_B=0.5
+-0.278 0.089 -0.089 g1_A=0.5,g1_B=0.5
+0.089 0.278 0.089 g1_A=0.5,g1_B=0.5
+-0.089 0.278 -0.089 g1_A=0.5,g1_B=0.5
+0.089 -0.278 -0.089 g1_A=0.5,g1_B=0.5
+-0.089 -0.278 0.089 g1_A=0.5,g1_B=0.5
+
+0.356 0.356 0.042 g2_A=1
+-0.356 -0.356 0.042 g2_A=1
+-0.356 0.356 -0.042 g2_A=1
+0.356 -0.356 -0.042 g2_A=1
+0.042 0.356 0.356 g2_A=1
+0.042 -0.356 -0.356 g2_A=1
+-0.042 -0.356 0.356 g2_A=1
+-0.042 0.356 -0.356 g2_A=1
+0.356 0.042 0.356 g2_A=1
+-0.356 0.042 -0.356 g2_A=1
+0.356 -0.042 -0.356 g2_A=1
+-0.356 -0.042 0.356 g2_A=1
+
diff --git a/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=0.5,0.5_g2=1/rndstrgrp.out b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=0.5,0.5_g2=1/rndstrgrp.out
new file mode 100644
index 0000000..b76bd02
--- /dev/null
+++ b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=0.5,0.5_g2=1/rndstrgrp.out
@@ -0,0 +1,39 @@
+3.078900 0.000000 0.000000
+0.000000 3.078900 0.000000
+0.000000 0.000000 3.078900
+-0.500000 0.500000 0.500000
+0.500000 -0.500000 0.500000
+0.500000 0.500000 -0.500000
+
+0.089000 0.089000 0.278000 g1_A=0.500000,g1_B=0.500000
+-0.089000 -0.089000 0.278000 g1_A=0.500000,g1_B=0.500000
+-0.089000 0.089000 -0.278000 g1_A=0.500000,g1_B=0.500000
+0.089000 -0.089000 -0.278000 g1_A=0.500000,g1_B=0.500000
+0.278000 0.089000 0.089000 g1_A=0.500000,g1_B=0.500000
+0.278000 -0.089000 -0.089000 g1_A=0.500000,g1_B=0.500000
+-0.278000 -0.089000 0.089000 g1_A=0.500000,g1_B=0.500000
+-0.278000 0.089000 -0.089000 g1_A=0.500000,g1_B=0.500000
+0.089000 0.278000 0.089000 g1_A=0.500000,g1_B=0.500000
+-0.089000 0.278000 -0.089000 g1_A=0.500000,g1_B=0.500000
+0.089000 -0.278000 -0.089000 g1_A=0.500000,g1_B=0.500000
+-0.089000 -0.278000 0.089000 g1_A=0.500000,g1_B=0.500000
+
+0.000000 0.000000 0.000000 ac_A=1.000000
+
+0.317000 0.317000 0.317000 ac_A=1.000000
+-0.317000 -0.317000 0.317000 ac_A=1.000000
+-0.317000 0.317000 -0.317000 ac_A=1.000000
+0.317000 -0.317000 -0.317000 ac_A=1.000000
+
+0.356000 0.356000 0.042000 g2_A=1.000000
+-0.356000 -0.356000 0.042000 g2_A=1.000000
+-0.356000 0.356000 -0.042000 g2_A=1.000000
+0.356000 -0.356000 -0.042000 g2_A=1.000000
+0.042000 0.356000 0.356000 g2_A=1.000000
+0.042000 -0.356000 -0.356000 g2_A=1.000000
+-0.042000 -0.356000 0.356000 g2_A=1.000000
+-0.042000 0.356000 -0.356000 g2_A=1.000000
+0.356000 0.042000 0.356000 g2_A=1.000000
+-0.356000 0.042000 -0.356000 g2_A=1.000000
+0.356000 -0.042000 -0.356000 g2_A=1.000000
+-0.356000 -0.042000 0.356000 g2_A=1.000000
diff --git a/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=1_g2=0.5,0.5/bestcorr.out b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=1_g2=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..8fb9523
--- /dev/null
+++ b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=1_g2=0.5,0.5/bestcorr.out
@@ -0,0 +1,22 @@
+2	0.923383	0.000000	0.000000	0.000000
+2	0.923670	0.000000	0.000000	0.000000
+2	1.254016	0.000000	0.000000	0.000000
+2	1.367226	0.000000	0.000000	0.000000
+2	1.602235	0.000000	0.000000	0.000000
+2	1.732980	0.000000	0.000000	0.000000
+2	1.739489	0.000000	0.000000	0.000000
+2	1.794996	0.000000	0.000000	0.000000
+2	1.795144	0.000000	0.000000	0.000000
+3	0.923383	0.166667	0.000000	0.166667
+3	1.254016	0.333333	0.000000	0.333333
+3	1.367226	0.000000	0.000000	0.000000
+3	1.367226	0.000000	0.000000	0.000000
+3	1.602235	-0.166667	0.000000	-0.166667
+3	1.602235	0.000000	0.000000	0.000000
+3	1.602235	0.000000	0.000000	0.000000
+4	0.923383	-0.333333	0.000000	-0.333333
+4	1.254016	0.333333	0.000000	0.333333
+4	1.602235	0.000000	0.000000	0.000000
+4	1.602235	0.000000	0.000000	0.000000
+4	1.602235	0.166667	0.000000	0.166667
+Objective_function= -42.496744
diff --git a/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=1_g2=0.5,0.5/bestsqs.out b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=1_g2=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..316b529
--- /dev/null
+++ b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=1_g2=0.5,0.5/bestsqs.out
@@ -0,0 +1,64 @@
+3.078900 0.000000 0.000000
+0.000000 3.078900 0.000000
+0.000000 0.000000 3.078900
+-0.500000 0.500000 -0.500000
+-0.500000 -0.500000 0.500000
+-0.000000 1.000000 1.000000
+-0.644000 0.356000 0.042000 g2_A
+-0.644000 0.356000 1.042000 g2_B
+-0.356000 0.644000 1.042000 g2_A
+-0.356000 0.644000 0.042000 g2_A
+-0.356000 0.356000 -0.042000 g2_B
+-0.356000 0.356000 0.958000 g2_B
+-0.644000 0.644000 0.958000 g2_A
+-0.644000 0.644000 -0.042000 g2_B
+-0.958000 0.356000 0.356000 g2_B
+-0.458000 0.856000 0.856000 g2_B
+-0.958000 0.644000 0.644000 g2_B
+-0.458000 0.144000 0.144000 g2_A
+-0.542000 1.144000 0.856000 g2_A
+-0.542000 0.144000 0.856000 g2_B
+-0.542000 0.856000 1.144000 g2_B
+-0.542000 0.856000 0.144000 g2_B
+-0.644000 0.042000 0.356000 g2_A
+-0.644000 1.042000 0.356000 g2_A
+-0.356000 1.042000 0.644000 g2_A
+-0.356000 0.042000 0.644000 g2_B
+-0.644000 0.958000 0.644000 g2_A
+-0.644000 -0.042000 0.644000 g2_A
+-0.356000 -0.042000 0.356000 g2_A
+-0.356000 0.958000 0.356000 g2_B
+-1.000000 1.000000 1.000000 ac_A
+-0.500000 0.500000 0.500000 ac_A
+-0.683000 0.317000 0.317000 ac_A
+-0.183000 0.817000 0.817000 ac_A
+-0.817000 1.183000 0.817000 ac_A
+-0.317000 0.683000 0.317000 ac_A
+-0.817000 0.817000 1.183000 ac_A
+-0.317000 0.317000 0.683000 ac_A
+-0.683000 0.683000 0.683000 ac_A
+-0.183000 0.183000 0.183000 ac_A
+-0.411000 0.589000 -0.222000 g1_A
+-0.411000 0.589000 0.778000 g1_A
+-0.589000 0.411000 -0.222000 g1_A
+-0.589000 0.411000 0.778000 g1_A
+-0.589000 0.589000 1.222000 g1_A
+-0.589000 0.589000 0.222000 g1_A
+-0.411000 0.411000 1.222000 g1_A
+-0.411000 0.411000 0.222000 g1_A
+-0.722000 0.089000 0.089000 g1_A
+-0.222000 0.589000 0.589000 g1_A
+-0.722000 0.911000 0.911000 g1_A
+-0.222000 0.411000 0.411000 g1_A
+-0.278000 0.911000 1.089000 g1_A
+-0.778000 0.411000 0.589000 g1_A
+-0.278000 1.089000 0.911000 g1_A
+-0.778000 0.589000 0.411000 g1_A
+-0.411000 -0.222000 0.589000 g1_A
+-0.411000 0.778000 0.589000 g1_A
+-0.589000 -0.222000 0.411000 g1_A
+-0.589000 0.778000 0.411000 g1_A
+-0.411000 1.222000 0.411000 g1_A
+-0.411000 0.222000 0.411000 g1_A
+-0.589000 1.222000 0.589000 g1_A
+-0.589000 0.222000 0.589000 g1_A
diff --git a/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=1_g2=0.5,0.5/clusters.out b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=1_g2=0.5,0.5/clusters.out
new file mode 100644
index 0000000..1fb5594
--- /dev/null
+++ b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=1_g2=0.5,0.5/clusters.out
@@ -0,0 +1,143 @@
+24
+0.92338
+2
+0.35600 0.04200 0.35600 0 0
+0.14400 0.14400 0.54200 0 0
+
+12
+0.92367
+2
+0.14400 0.54200 0.14400 0 0
+0.14400 0.45800 -0.14400 0 0
+
+6
+1.25402
+2
+0.35600 0.64400 -0.04200 0 0
+0.64400 0.35600 -0.04200 0 0
+
+12
+1.36723
+2
+-0.04200 0.35600 0.64400 0 0
+-0.35600 0.35600 0.95800 0 0
+
+24
+1.60224
+2
+-0.04200 0.35600 0.64400 0 0
+-0.14400 0.85600 0.54200 0 0
+
+12
+1.73298
+2
+0.14400 0.54200 0.14400 0 0
+0.54200 0.14400 0.14400 0 0
+
+24
+1.73949
+2
+0.14400 0.54200 0.14400 0 0
+-0.04200 0.35600 -0.35600 0 0
+
+12
+1.79500
+2
+0.14400 0.54200 0.14400 0 0
+0.35600 0.04200 0.35600 0 0
+
+24
+1.79514
+2
+0.54200 0.14400 0.14400 0 0
+0.14400 0.45800 -0.14400 0 0
+
+24
+0.92338
+3
+0.14400 0.54200 0.14400 0 0
+0.35600 0.64400 -0.04200 0 0
+0.35600 0.35600 0.04200 0 0
+
+12
+1.25402
+3
+0.35600 0.64400 -0.04200 0 0
+0.35600 0.35600 0.04200 0 0
+0.64400 0.35600 -0.04200 0 0
+
+12
+1.36723
+3
+-0.04200 0.35600 0.64400 0 0
+-0.14400 0.54200 0.85600 0 0
+-0.35600 0.35600 0.95800 0 0
+
+4
+1.36723
+3
+-0.04200 0.35600 0.64400 0 0
+-0.35600 0.04200 0.64400 0 0
+-0.35600 0.35600 0.95800 0 0
+
+24
+1.60224
+3
+-0.04200 0.35600 0.64400 0 0
+-0.14400 0.54200 0.85600 0 0
+-0.14400 0.85600 0.54200 0 0
+
+24
+1.60224
+3
+-0.04200 0.35600 0.64400 0 0
+0.04200 0.64400 0.64400 0 0
+-0.14400 0.85600 0.54200 0 0
+
+24
+1.60224
+3
+0.35600 -0.04200 0.64400 0 0
+0.14400 0.14400 0.54200 0 0
+-0.14400 -0.14400 0.54200 0 0
+
+6
+0.92338
+4
+0.14400 0.54200 0.14400 0 0
+0.14400 0.45800 -0.14400 0 0
+0.35600 0.64400 -0.04200 0 0
+0.35600 0.35600 0.04200 0 0
+
+3
+1.25402
+4
+0.35600 0.64400 -0.04200 0 0
+0.64400 0.64400 0.04200 0 0
+0.35600 0.35600 0.04200 0 0
+0.64400 0.35600 -0.04200 0 0
+
+24
+1.60224
+4
+-0.04200 0.35600 0.64400 0 0
+0.04200 0.64400 0.64400 0 0
+-0.14400 0.54200 0.85600 0 0
+-0.14400 0.85600 0.54200 0 0
+
+12
+1.60224
+4
+-0.04200 0.35600 0.64400 0 0
+-0.14400 0.54200 0.85600 0 0
+-0.04200 0.64400 0.35600 0 0
+-0.14400 0.85600 0.54200 0 0
+
+24
+1.60224
+4
+-0.04200 0.35600 0.64400 0 0
+0.04200 0.64400 0.64400 0 0
+-0.04200 0.64400 0.35600 0 0
+-0.14400 0.85600 0.54200 0 0
+
diff --git a/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=1_g2=0.5,0.5/go b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=1_g2=0.5,0.5/go
new file mode 100644
index 0000000..8a50ed2
--- /dev/null
+++ b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=1_g2=0.5,0.5/go
@@ -0,0 +1,4 @@
+ corrdump -nop -noe -2=2.0 -3=1.7 -4=1.7 -ro -l=rndstr.in  -clus ; getclus
+
+
+
diff --git a/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=1_g2=0.5,0.5/job.in b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=1_g2=0.5,0.5/job.in
new file mode 100755
index 0000000..e844c4d
--- /dev/null
+++ b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=1_g2=0.5,0.5/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=58 -wr=10 -wn=0.75 -wd=1 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=1_g2=0.5,0.5/rndstr.in b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=1_g2=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..7649858
--- /dev/null
+++ b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=1_g2=0.5,0.5/rndstr.in
@@ -0,0 +1,38 @@
+3.0789 3.0789 3.0789 90 90 90
+-0.5 0.5 0.5
+ 0.5 -0.5 0.5
+ 0.5 0.5 -0.5
+
+0 0 0 ac_A=1
+
+0.317 0.317 0.317 ac_A=1
+-0.317 -0.317 0.317 ac_A=1
+-0.317 0.317 -0.317 ac_A=1
+0.317 -0.317 -0.317 ac_A=1
+
+0.089 0.089 0.278 g1_A=1
+-0.089 -0.089 0.278 g1_A=1
+-0.089 0.089 -0.278 g1_A=1
+0.089 -0.089 -0.278 g1_A=1
+0.278 0.089 0.089 g1_A=1
+0.278 -0.089 -0.089 g1_A=1
+-0.278 -0.089 0.089 g1_A=1
+-0.278 0.089 -0.089 g1_A=1
+0.089 0.278 0.089 g1_A=1
+-0.089 0.278 -0.089 g1_A=1
+0.089 -0.278 -0.089 g1_A=1
+-0.089 -0.278 0.089 g1_A=1
+
+0.356 0.356 0.042 g2_A=0.5,g2_B=0.5
+-0.356 -0.356 0.042 g2_A=0.5,g2_B=0.5
+-0.356 0.356 -0.042 g2_A=0.5,g2_B=0.5
+0.356 -0.356 -0.042 g2_A=0.5,g2_B=0.5
+0.042 0.356 0.356 g2_A=0.5,g2_B=0.5
+0.042 -0.356 -0.356 g2_A=0.5,g2_B=0.5
+-0.042 -0.356 0.356 g2_A=0.5,g2_B=0.5
+-0.042 0.356 -0.356 g2_A=0.5,g2_B=0.5
+0.356 0.042 0.356 g2_A=0.5,g2_B=0.5
+-0.356 0.042 -0.356 g2_A=0.5,g2_B=0.5
+0.356 -0.042 -0.356 g2_A=0.5,g2_B=0.5
+-0.356 -0.042 0.356 g2_A=0.5,g2_B=0.5
+
diff --git a/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=1_g2=0.5,0.5/rndstrgrp.out b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=1_g2=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..e75aab4
--- /dev/null
+++ b/data/sqsdb/CHI_A12/sqsdb_lev=1_ac=1_g1=1_g2=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,39 @@
+3.078900 0.000000 0.000000
+0.000000 3.078900 0.000000
+0.000000 0.000000 3.078900
+-0.500000 0.500000 0.500000
+0.500000 -0.500000 0.500000
+0.500000 0.500000 -0.500000
+
+0.356000 0.356000 0.042000 g2_A=0.500000,g2_B=0.500000
+-0.356000 -0.356000 0.042000 g2_A=0.500000,g2_B=0.500000
+-0.356000 0.356000 -0.042000 g2_A=0.500000,g2_B=0.500000
+0.356000 -0.356000 -0.042000 g2_A=0.500000,g2_B=0.500000
+0.042000 0.356000 0.356000 g2_A=0.500000,g2_B=0.500000
+0.042000 -0.356000 -0.356000 g2_A=0.500000,g2_B=0.500000
+-0.042000 -0.356000 0.356000 g2_A=0.500000,g2_B=0.500000
+-0.042000 0.356000 -0.356000 g2_A=0.500000,g2_B=0.500000
+0.356000 0.042000 0.356000 g2_A=0.500000,g2_B=0.500000
+-0.356000 0.042000 -0.356000 g2_A=0.500000,g2_B=0.500000
+0.356000 -0.042000 -0.356000 g2_A=0.500000,g2_B=0.500000
+-0.356000 -0.042000 0.356000 g2_A=0.500000,g2_B=0.500000
+
+0.000000 0.000000 0.000000 ac_A=1.000000
+
+0.317000 0.317000 0.317000 ac_A=1.000000
+-0.317000 -0.317000 0.317000 ac_A=1.000000
+-0.317000 0.317000 -0.317000 ac_A=1.000000
+0.317000 -0.317000 -0.317000 ac_A=1.000000
+
+0.089000 0.089000 0.278000 g1_A=1.000000
+-0.089000 -0.089000 0.278000 g1_A=1.000000
+-0.089000 0.089000 -0.278000 g1_A=1.000000
+0.089000 -0.089000 -0.278000 g1_A=1.000000
+0.278000 0.089000 0.089000 g1_A=1.000000
+0.278000 -0.089000 -0.089000 g1_A=1.000000
+-0.278000 -0.089000 0.089000 g1_A=1.000000
+-0.278000 0.089000 -0.089000 g1_A=1.000000
+0.089000 0.278000 0.089000 g1_A=1.000000
+-0.089000 0.278000 -0.089000 g1_A=1.000000
+0.089000 -0.278000 -0.089000 g1_A=1.000000
+-0.089000 -0.278000 0.089000 g1_A=1.000000
diff --git a/data/sqsdb/CHI_A12/sqsgen.in b/data/sqsdb/CHI_A12/sqsgen.in
new file mode 100644
index 0000000..5f072a4
--- /dev/null
+++ b/data/sqsdb/CHI_A12/sqsgen.in
@@ -0,0 +1,4 @@
+level=0	ac=1		g1=1		g2=1
+level=1	ac=0.5,0.5	g1=1		g2=1
+level=1	ac=1		g1=0.5,0.5	g2=1
+level=1	ac=1		g1=1		g2=0.5,0.5
diff --git a/data/sqsdb/CR3SI_A15/rndstr.skel b/data/sqsdb/CR3SI_A15/rndstr.skel
new file mode 100644
index 0000000..e1f436f
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/rndstr.skel
@@ -0,0 +1,15 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.25 0 0.5 c
+0.75 0 0.5 c
+0.5 0.25 0 c
+0.5 0.75 0 c
+0 0.5 0.25 c
+0 0.5 0.75 c
+
+0 0 0 a
+0.5 0.5 0.5 a
diff --git a/data/sqsdb/CR3SI_A15/rndstr.skel.sspp b/data/sqsdb/CR3SI_A15/rndstr.skel.sspp
new file mode 100644
index 0000000..f892ccb
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/rndstr.skel.sspp
@@ -0,0 +1,15 @@
+#const a=1;
+{a} {a} {a} {90} {90} {90}
+1 0 0
+0 1 0
+0 0 1
+#const c="c";
+{1/4} {0} {1/2} {c}
+{3/4} {0} {1/2} {c}
+{1/2} {1/4} {0} {c}
+{1/2} {3/4} {0} {c}
+{0} {1/2} {1/4} {c}
+{0} {1/2} {3/4} {c}
+#const a="a";
+{0} {0} {0} {a}
+{1/2} {1/2} {1/2} {a}
diff --git a/data/sqsdb/CR3SI_A15/sqsdb_lev=0_a=1_c=1/bestsqs.out b/data/sqsdb/CR3SI_A15/sqsdb_lev=0_a=1_c=1/bestsqs.out
new file mode 100644
index 0000000..3fb49c3
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/sqsdb_lev=0_a=1_c=1/bestsqs.out
@@ -0,0 +1,14 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.250000 0.000000 0.500000 c_A
+0.750000 0.000000 0.500000 c_A
+0.500000 0.250000 0.000000 c_A
+0.500000 0.750000 0.000000 c_A
+-0.000000 0.500000 0.250000 c_A
+0.000000 0.500000 0.750000 c_A
+0.000000 0.000000 0.000000 a_A
+0.500000 0.500000 0.500000 a_A
diff --git a/data/sqsdb/CR3SI_A15/sqsdb_lev=0_a=1_c=1/rndstr.in b/data/sqsdb/CR3SI_A15/sqsdb_lev=0_a=1_c=1/rndstr.in
new file mode 100644
index 0000000..c674c2b
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/sqsdb_lev=0_a=1_c=1/rndstr.in
@@ -0,0 +1,15 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.25 0 0.5 c_A=1
+0.75 0 0.5 c_A=1
+0.5 0.25 0 c_A=1
+0.5 0.75 0 c_A=1
+0 0.5 0.25 c_A=1
+0 0.5 0.75 c_A=1
+
+0 0 0 a_A=1
+0.5 0.5 0.5 a_A=1
diff --git a/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=0.5,0.5_c=1/bestcorr.out b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=0.5,0.5_c=1/bestcorr.out
new file mode 100644
index 0000000..de0bef2
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=0.5,0.5_c=1/bestcorr.out
@@ -0,0 +1,19 @@
+2	0.866025	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.658312	0.000000	0.000000	0.000000
+2	1.732051	0.000000	0.000000	0.000000
+2	2.000000	-0.333333	0.000000	-0.333333
+3	1.000000	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+4	1.000000	0.000000	0.000000	0.000000
+4	1.000000	0.000000	0.000000	0.000000
+4	1.414214	-0.333333	0.000000	-0.333333
+4	1.414214	0.000000	0.000000	0.000000
+4	1.414214	-0.333333	0.000000	-0.333333
+4	1.414214	0.000000	0.000000	0.000000
+4	1.414214	0.000000	0.000000	0.000000
+4	1.414214	1.000000	0.000000	1.000000
+Objective_function= -6.097949
diff --git a/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=0.5,0.5_c=1/bestsqs.out b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=0.5,0.5_c=1/bestsqs.out
new file mode 100644
index 0000000..6be1886
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=0.5,0.5_c=1/bestsqs.out
@@ -0,0 +1,70 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+-1.000000 1.000000 -1.000000
+1.000000 -1.000000 -1.000000
+-2.000000 -2.000000 0.000000
+-1.500000 -1.500000 -1.500000 a_A
+-1.500000 -1.500000 -0.500000 a_B
+-1.500000 -0.500000 -1.500000 a_A
+-0.500000 -0.500000 -1.500000 a_A
+-0.500000 -0.500000 -0.500000 a_B
+-2.500000 -1.500000 -1.500000 a_B
+-0.500000 -1.500000 -1.500000 a_A
+-1.500000 -2.500000 -1.500000 a_B
+-1.000000 -2.000000 -1.000000 a_B
+-2.000000 -1.000000 -1.000000 a_B
+-1.000000 -1.000000 -1.000000 a_B
+-0.000000 -1.000000 -1.000000 a_A
+-1.000000 -0.000000 -1.000000 a_A
+-2.000000 -2.000000 -1.000000 a_B
+-1.000000 -1.000000 -2.000000 a_A
+-2.000000 -2.000000 -2.000000 a_A
+-1.750000 -1.000000 -1.500000 c_A
+-1.750000 -1.000000 -0.500000 c_A
+-0.750000 -1.000000 -0.500000 c_A
+-0.750000 -0.000000 -1.500000 c_A
+-0.750000 0.000000 -0.500000 c_A
+-1.750000 -2.000000 -0.500000 c_A
+-0.750000 -1.000000 -1.500000 c_A
+-1.750000 -2.000000 -1.500000 c_A
+-1.250000 -1.000000 -1.500000 c_A
+-1.250000 -1.000000 -0.500000 c_A
+-0.250000 -1.000000 -0.500000 c_A
+-0.250000 0.000000 -1.500000 c_A
+-0.250000 0.000000 -0.500000 c_A
+-1.250000 -2.000000 -0.500000 c_A
+-0.250000 -1.000000 -1.500000 c_A
+-1.250000 -2.000000 -1.500000 c_A
+-0.500000 -1.750000 -1.000000 c_A
+-1.500000 -0.750000 -1.000000 c_A
+-0.500000 -0.750000 -1.000000 c_A
+0.500000 -0.750000 -1.000000 c_A
+-0.500000 0.250000 -1.000000 c_A
+-1.500000 -1.750000 -1.000000 c_A
+-1.500000 0.250000 -1.000000 c_A
+-2.500000 -0.750000 -1.000000 c_A
+-0.500000 -1.250000 -1.000000 c_A
+-1.500000 -0.250000 -1.000000 c_A
+-0.500000 -0.250000 -1.000000 c_A
+-1.500000 -2.250000 -1.000000 c_A
+-2.500000 -1.250000 -1.000000 c_A
+-1.500000 -1.250000 -1.000000 c_A
+0.500000 -1.250000 -1.000000 c_A
+-0.500000 -2.250000 -1.000000 c_A
+-1.000000 -1.500000 -0.750000 c_A
+-1.000000 -1.500000 -1.750000 c_A
+-1.000000 -0.500000 -0.750000 c_A
+0.000000 -0.500000 -0.750000 c_A
+-0.000000 -0.500000 -1.750000 c_A
+-2.000000 -1.500000 -0.750000 c_A
+-1.000000 -0.500000 -1.750000 c_A
+-2.000000 -1.500000 -1.750000 c_A
+-2.000000 -0.500000 -1.250000 c_A
+-1.000000 -1.500000 -1.250000 c_A
+-0.000000 -1.500000 -1.250000 c_A
+-1.000000 0.500000 -1.250000 c_A
+-0.000000 -0.500000 -1.250000 c_A
+-1.000000 -2.500000 -1.250000 c_A
+-1.000000 -0.500000 -1.250000 c_A
+-2.000000 -1.500000 -1.250000 c_A
diff --git a/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=0.5,0.5_c=1/clusters.out b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=0.5,0.5_c=1/clusters.out
new file mode 100644
index 0000000..6b89077
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=0.5,0.5_c=1/clusters.out
@@ -0,0 +1,128 @@
+8
+0.86603
+2
+1.00000 1.00000 1.00000 0 0
+0.50000 0.50000 1.50000 0 0
+
+6
+1.00000
+2
+0.50000 0.50000 0.50000 0 0
+0.50000 0.50000 -0.50000 0 0
+
+12
+1.41421
+2
+0.50000 0.50000 0.50000 0 0
+-0.50000 1.50000 0.50000 0 0
+
+24
+1.65831
+2
+0.50000 0.50000 0.50000 0 0
+2.00000 0.00000 0.00000 0 0
+
+8
+1.73205
+2
+0.50000 0.50000 0.50000 0 0
+-0.50000 -0.50000 -0.50000 0 0
+
+6
+2.00000
+2
+0.50000 0.50000 0.50000 0 0
+0.50000 0.50000 -1.50000 0 0
+
+24
+1.00000
+3
+0.50000 0.50000 0.50000 0 0
+1.00000 1.00000 0.00000 0 0
+0.50000 0.50000 -0.50000 0 0
+
+24
+1.41421
+3
+0.50000 0.50000 0.50000 0 0
+-0.00000 1.00000 0.00000 0 0
+-0.50000 1.50000 0.50000 0 0
+
+24
+1.41421
+3
+0.50000 0.50000 0.50000 0 0
+-0.50000 0.50000 0.50000 0 0
+-0.50000 1.50000 0.50000 0 0
+
+16
+1.41421
+3
+0.50000 0.50000 0.50000 0 0
+-0.50000 0.50000 1.50000 0 0
+-0.50000 1.50000 0.50000 0 0
+
+6
+1.00000
+4
+0.50000 0.50000 0.50000 0 0
+1.00000 0.00000 0.00000 0 0
+1.00000 1.00000 0.00000 0 0
+0.50000 0.50000 -0.50000 0 0
+
+6
+1.00000
+4
+0.50000 0.50000 0.50000 0 0
+-0.00000 1.00000 0.00000 0 0
+1.00000 1.00000 0.00000 0 0
+0.50000 0.50000 -0.50000 0 0
+
+12
+1.41421
+4
+0.50000 0.50000 0.50000 0 0
+-0.00000 1.00000 1.00000 0 0
+-0.00000 1.00000 0.00000 0 0
+-0.50000 1.50000 0.50000 0 0
+
+48
+1.41421
+4
+0.50000 0.50000 0.50000 0 0
+-0.00000 1.00000 0.00000 0 0
+-0.50000 0.50000 0.50000 0 0
+-0.50000 1.50000 0.50000 0 0
+
+6
+1.41421
+4
+0.50000 0.50000 0.50000 0 0
+0.50000 1.50000 0.50000 0 0
+-0.50000 0.50000 0.50000 0 0
+-0.50000 1.50000 0.50000 0 0
+
+16
+1.41421
+4
+0.50000 0.50000 0.50000 0 0
+-0.00000 1.00000 1.00000 0 0
+-0.50000 0.50000 1.50000 0 0
+-0.50000 1.50000 0.50000 0 0
+
+16
+1.41421
+4
+0.50000 0.50000 0.50000 0 0
+-0.50000 0.50000 0.50000 0 0
+-0.50000 0.50000 1.50000 0 0
+-0.50000 1.50000 0.50000 0 0
+
+4
+1.41421
+4
+0.50000 0.50000 0.50000 0 0
+0.50000 1.50000 1.50000 0 0
+-0.50000 0.50000 1.50000 0 0
+-0.50000 1.50000 0.50000 0 0
+
diff --git a/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=0.5,0.5_c=1/go b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=0.5,0.5_c=1/go
new file mode 100755
index 0000000..dfe5853
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=0.5,0.5_c=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2 -3=1.5 -4=1.5 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=0.5,0.5_c=1/job.in b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=0.5,0.5_c=1/job.in
new file mode 100755
index 0000000..df4e7fa
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=0.5,0.5_c=1/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J A15_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=64 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=0.5,0.5_c=1/rndstr.in b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=0.5,0.5_c=1/rndstr.in
new file mode 100644
index 0000000..5a98fd0
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=0.5,0.5_c=1/rndstr.in
@@ -0,0 +1,15 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.25 0 0.5 c_A=1
+0.75 0 0.5 c_A=1
+0.5 0.25 0 c_A=1
+0.5 0.75 0 c_A=1
+0 0.5 0.25 c_A=1
+0 0.5 0.75 c_A=1
+
+0 0 0 a_A=0.5,a_B=0.5
+0.5 0.5 0.5 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=0.5,0.5_c=1/rndstrgrp.out b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=0.5,0.5_c=1/rndstrgrp.out
new file mode 100644
index 0000000..4387769
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=0.5,0.5_c=1/rndstrgrp.out
@@ -0,0 +1,16 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.500000 -0.500000 0.500000 a_A=0.500000,a_B=0.500000
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
+
+0.250000 0.000000 0.500000 c_A=1.000000
+0.750000 0.000000 0.500000 c_A=1.000000
+0.500000 0.250000 0.000000 c_A=1.000000
+0.500000 0.750000 0.000000 c_A=1.000000
+0.000000 0.500000 0.250000 c_A=1.000000
+-0.000000 0.500000 0.750000 c_A=1.000000
diff --git a/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..6e8b428
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out
@@ -0,0 +1,25 @@
+2	0.500000	0.000000	0.000000	0.000000
+2	0.612372	0.000000	0.000000	0.000000
+2	0.935414	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.118034	-0.125000	0.000000	-0.125000
+2	1.118034	-0.125000	0.000000	-0.125000
+2	1.172604	-0.020833	0.000000	-0.020833
+2	1.369306	0.041667	0.000000	0.041667
+3	0.612372	0.000000	0.000000	0.000000
+3	0.612372	0.000000	0.000000	0.000000
+3	0.935414	0.062500	0.000000	0.062500
+3	0.935414	0.000000	0.000000	0.000000
+3	0.935414	0.020833	0.000000	0.020833
+3	0.935414	0.062500	0.000000	0.062500
+3	0.935414	0.000000	0.000000	0.000000
+3	0.935414	0.041667	0.000000	0.041667
+4	0.612372	0.000000	0.000000	0.000000
+4	0.935414	0.000000	0.000000	0.000000
+4	0.935414	0.041667	0.000000	0.041667
+4	0.935414	-0.062500	0.000000	-0.062500
+4	0.935414	0.020833	0.000000	0.020833
+4	0.935414	0.000000	0.000000	0.000000
+4	0.935414	0.000000	0.000000	0.000000
+Objective_function= -416.032597
diff --git a/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=1_c=0.5,0.5/bestsqs.out b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=1_c=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..6809b01
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=1_c=0.5,0.5/bestsqs.out
@@ -0,0 +1,70 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+3.000000 -3.000000 2.000000
+3.000000 -2.000000 3.000000
+2.000000 -3.000000 3.000000
+2.500000 -2.750000 3.000000 c_B
+3.500000 -3.750000 4.000000 c_B
+4.500000 -4.750000 5.000000 c_A
+5.500000 -5.750000 6.000000 c_B
+4.500000 -3.750000 4.000000 c_A
+5.500000 -4.750000 5.000000 c_B
+3.500000 -3.750000 3.000000 c_A
+4.500000 -4.750000 4.000000 c_B
+2.500000 -3.250000 3.000000 c_A
+3.500000 -4.250000 4.000000 c_A
+2.500000 -2.250000 2.000000 c_A
+3.500000 -3.250000 3.000000 c_B
+4.500000 -4.250000 4.000000 c_A
+5.500000 -5.250000 5.000000 c_A
+3.500000 -3.250000 4.000000 c_B
+4.500000 -4.250000 5.000000 c_A
+5.000000 -5.500000 5.250000 c_B
+4.000000 -3.500000 3.250000 c_B
+5.000000 -4.500000 4.250000 c_A
+3.000000 -2.500000 3.250000 c_A
+4.000000 -3.500000 4.250000 c_B
+2.000000 -2.500000 2.250000 c_A
+3.000000 -3.500000 3.250000 c_A
+4.000000 -4.500000 4.250000 c_B
+5.000000 -5.500000 4.750000 c_B
+3.000000 -3.500000 3.750000 c_B
+4.000000 -4.500000 4.750000 c_A
+3.000000 -2.500000 2.750000 c_B
+4.000000 -3.500000 3.750000 c_B
+5.000000 -4.500000 4.750000 c_A
+6.000000 -5.500000 5.750000 c_A
+4.000000 -4.500000 3.750000 c_A
+3.250000 -3.000000 2.500000 c_A
+4.250000 -4.000000 3.500000 c_B
+2.250000 -2.000000 2.500000 c_B
+3.250000 -3.000000 3.500000 c_B
+4.250000 -4.000000 4.500000 c_B
+5.250000 -5.000000 5.500000 c_A
+3.250000 -4.000000 3.500000 c_B
+4.250000 -5.000000 4.500000 c_B
+2.750000 -3.000000 2.500000 c_A
+3.750000 -4.000000 3.500000 c_B
+4.750000 -5.000000 4.500000 c_B
+5.750000 -6.000000 5.500000 c_B
+3.750000 -4.000000 4.500000 c_A
+4.750000 -5.000000 5.500000 c_A
+3.750000 -3.000000 3.500000 c_A
+4.750000 -4.000000 4.500000 c_A
+8.000000 -8.000000 8.000000 a_A
+1.000000 -1.000000 1.000000 a_A
+2.000000 -2.000000 2.000000 a_A
+3.000000 -3.000000 3.000000 a_A
+4.000000 -4.000000 4.000000 a_A
+5.000000 -5.000000 5.000000 a_A
+6.000000 -6.000000 6.000000 a_A
+7.000000 -7.000000 7.000000 a_A
+5.500000 -5.500000 5.500000 a_A
+6.500000 -6.500000 6.500000 a_A
+7.500000 -7.500000 7.500000 a_A
+0.500000 -0.500000 0.500000 a_A
+1.500000 -1.500000 1.500000 a_A
+2.500000 -2.500000 2.500000 a_A
+3.500000 -3.500000 3.500000 a_A
+4.500000 -4.500000 4.500000 a_A
diff --git a/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=1_c=0.5,0.5/clusters.out b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=1_c=0.5,0.5/clusters.out
new file mode 100644
index 0000000..7c0e022
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=1_c=0.5,0.5/clusters.out
@@ -0,0 +1,166 @@
+6
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diff --git a/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=1_c=0.5,0.5/go b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=1_c=0.5,0.5/go
new file mode 100755
index 0000000..bf1323a
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=1_c=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.4 -3=0.95 -4=0.95 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=1_c=0.5,0.5/job.in b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=1_c=0.5,0.5/job.in
new file mode 100755
index 0000000..df4e7fa
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=1_c=0.5,0.5/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J A15_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=64 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=1_c=0.5,0.5/rndstr.in b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=1_c=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..43ef651
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=1_c=0.5,0.5/rndstr.in
@@ -0,0 +1,15 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.25 0 0.5 c_A=0.5,c_B=0.5
+0.75 0 0.5 c_A=0.5,c_B=0.5
+0.5 0.25 0 c_A=0.5,c_B=0.5
+0.5 0.75 0 c_A=0.5,c_B=0.5
+0 0.5 0.25 c_A=0.5,c_B=0.5
+0 0.5 0.75 c_A=0.5,c_B=0.5
+
+0 0 0 a_A=1
+0.5 0.5 0.5 a_A=1
diff --git a/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=1_c=0.5,0.5/rndstrgrp.out b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=1_c=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..59d6ece
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=1_c=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,16 @@
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+0.500000 -0.250000 0.000000 c_A=0.500000,c_B=0.500000
+-0.000000 0.500000 0.250000 c_A=0.500000,c_B=0.500000
+-0.000000 0.500000 -0.250000 c_A=0.500000,c_B=0.500000
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+-0.250000 0.000000 0.500000 c_A=0.500000,c_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=1.000000
+0.500000 0.500000 0.500000 a_A=1.000000
diff --git a/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=1_c=0.5,0.5/sqsparam.in b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=1_c=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..c74c870
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/sqsdb_lev=1_a=1_c=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+2 10 2 8
diff --git a/data/sqsdb/CR3SI_A15/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestcorr.out b/data/sqsdb/CR3SI_A15/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..486d2b4
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestcorr.out
@@ -0,0 +1,19 @@
+2	0.500000	0.000000	0.000000	0.000000
+2	0.559017	0.000000	0.000000	0.000000
+2	0.612372	0.000000	0.000000	0.000000
+2	0.866025	0.000000	0.000000	0.000000
+2	0.901388	-0.020833	0.000000	-0.020833
+2	0.935414	-0.052083	0.000000	-0.052083
+2	1.000000	-0.166667	0.000000	-0.166667
+2	1.000000	-0.083333	0.000000	-0.083333
+2	1.000000	-0.083333	0.000000	-0.083333
+3	0.559017	0.000000	0.000000	0.000000
+3	0.612372	0.000000	0.000000	0.000000
+3	0.612372	0.000000	0.000000	0.000000
+3	0.612372	0.000000	0.000000	0.000000
+3	0.866025	0.000000	0.000000	0.000000
+4	0.612372	0.000000	0.000000	0.000000
+4	0.612372	0.000000	0.000000	0.000000
+4	0.612372	0.000000	0.000000	0.000000
+4	0.866025	-0.083333	0.000000	-0.083333
+Objective_function= -385.996161
diff --git a/data/sqsdb/CR3SI_A15/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestsqs.out b/data/sqsdb/CR3SI_A15/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..917caae
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestsqs.out
@@ -0,0 +1,70 @@
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+-1.500000 1.500000 0.500000 a_B
+-0.500000 0.500000 -0.500000 a_A
+-1.500000 0.500000 -0.500000 a_B
diff --git a/data/sqsdb/CR3SI_A15/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/clusters.out b/data/sqsdb/CR3SI_A15/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/clusters.out
new file mode 100644
index 0000000..49ed5ba
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/clusters.out
@@ -0,0 +1,121 @@
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+
diff --git a/data/sqsdb/CR3SI_A15/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/go b/data/sqsdb/CR3SI_A15/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/go
new file mode 100755
index 0000000..fbccef2
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1 -3=0.9 -4=0.9 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/CR3SI_A15/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/job.in b/data/sqsdb/CR3SI_A15/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/job.in
new file mode 100755
index 0000000..0c16527
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J A15_lv2
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=64 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/CR3SI_A15/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstr.in b/data/sqsdb/CR3SI_A15/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..ffc8228
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstr.in
@@ -0,0 +1,15 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.25 0 0.5 c_A=0.5,c_B=0.5
+0.75 0 0.5 c_A=0.5,c_B=0.5
+0.5 0.25 0 c_A=0.5,c_B=0.5
+0.5 0.75 0 c_A=0.5,c_B=0.5
+0 0.5 0.25 c_A=0.5,c_B=0.5
+0 0.5 0.75 c_A=0.5,c_B=0.5
+
+0 0 0 a_A=0.5,a_B=0.5
+0.5 0.5 0.5 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/CR3SI_A15/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstrgrp.out b/data/sqsdb/CR3SI_A15/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..e81e878
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,16 @@
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+0.500000 0.250000 0.000000 c_A=0.500000,c_B=0.500000
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+-0.000000 0.500000 0.250000 c_A=0.500000,c_B=0.500000
+-0.000000 0.500000 -0.250000 c_A=0.500000,c_B=0.500000
+0.250000 0.000000 0.500000 c_A=0.500000,c_B=0.500000
+-0.250000 0.000000 0.500000 c_A=0.500000,c_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
+0.500000 0.500000 0.500000 a_A=0.500000,a_B=0.500000
diff --git a/data/sqsdb/CR3SI_A15/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/sqsparam.in b/data/sqsdb/CR3SI_A15/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..c74c870
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+2 10 2 8
diff --git a/data/sqsdb/CR3SI_A15/sqsgen.in b/data/sqsdb/CR3SI_A15/sqsgen.in
new file mode 100644
index 0000000..46d1288
--- /dev/null
+++ b/data/sqsdb/CR3SI_A15/sqsgen.in
@@ -0,0 +1,4 @@
+level=0 a=1         c=1
+level=1 a=0.5,0.5   c=1
+level=1 a=1         c=0.5,0.5
+level=2 a=0.5,0.5   c=0.5,0.5
diff --git a/data/sqsdb/CSCL_B2/equiv.in b/data/sqsdb/CSCL_B2/equiv.in
new file mode 100644
index 0000000..efc73ad
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/equiv.in
@@ -0,0 +1 @@
+a=b
diff --git a/data/sqsdb/CSCL_B2/parentlat.in b/data/sqsdb/CSCL_B2/parentlat.in
new file mode 100644
index 0000000..8383444
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/parentlat.in
@@ -0,0 +1 @@
+BCC_A2/sqs_lev=0_a_
diff --git a/data/sqsdb/CSCL_B2/rndstr.skel b/data/sqsdb/CSCL_B2/rndstr.skel
new file mode 100644
index 0000000..81ed7ae
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/rndstr.skel
@@ -0,0 +1,7 @@
+4.123 4.123 4.123 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.5 0.5 0.5 a
+0 0 0 b
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=0_a=1_b=1/bestsqs.out b/data/sqsdb/CSCL_B2/sqsdb_lev=0_a=1_b=1/bestsqs.out
new file mode 100644
index 0000000..d06626d
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=0_a=1_b=1/bestsqs.out
@@ -0,0 +1,8 @@
+4.123000 0.000000 0.000000
+0.000000 4.123000 0.000000
+0.000000 0.000000 4.123000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.500000 0.500000 0.500000 a_A
+0.000000 0.000000 0.000000 b_A
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=0_a=1_b=1/go b/data/sqsdb/CSCL_B2/sqsdb_lev=0_a=1_b=1/go
new file mode 100644
index 0000000..3805ccd
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=0_a=1_b=1/go
@@ -0,0 +1,4 @@
+corrdump -nop -noe -2=10.0 -3=7.15 -4=7.15 -ro -l=rndstr.in  -clus ; getclus
+
+
+
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=0_a=1_b=1/rndstr.in b/data/sqsdb/CSCL_B2/sqsdb_lev=0_a=1_b=1/rndstr.in
new file mode 100644
index 0000000..76fe4df
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=0_a=1_b=1/rndstr.in
@@ -0,0 +1,7 @@
+4.123 4.123 4.123 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.5 0.5 0.5 a_A=1
+0 0 0 b_A=1
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=0.5,0.5_b=1/bestcorr.out b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=0.5,0.5_b=1/bestcorr.out
new file mode 100644
index 0000000..b885228
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=0.5,0.5_b=1/bestcorr.out
@@ -0,0 +1,15 @@
+2	4.123000	0.000000	0.000000	0.000000
+2	5.830803	0.000000	0.000000	0.000000
+2	7.141245	0.000000	0.000000	0.000000
+2	8.246000	0.000000	0.000000	0.000000
+2	9.219308	0.000000	0.000000	0.000000
+3	5.830803	0.000000	0.000000	0.000000
+3	5.830803	0.000000	0.000000	0.000000
+3	7.141245	0.000000	0.000000	0.000000
+4	5.830803	0.000000	0.000000	0.000000
+4	5.830803	0.000000	0.000000	0.000000
+4	5.830803	0.000000	0.000000	0.000000
+4	7.141245	0.000000	0.000000	0.000000
+4	7.141245	0.000000	0.000000	0.000000
+4	7.141245	-0.333333	0.000000	-0.333333
+Objective_function= -62.554837
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=0.5,0.5_b=1/bestsqs.out b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=0.5,0.5_b=1/bestsqs.out
new file mode 100644
index 0000000..1121544
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=0.5,0.5_b=1/bestsqs.out
@@ -0,0 +1,38 @@
+4.123000 0.000000 0.000000
+0.000000 4.123000 0.000000
+0.000000 0.000000 4.123000
+1.000000 1.000000 -2.000000
+1.000000 -1.000000 -2.000000
+-4.000000 0.000000 0.000000
+-1.500000 0.500000 -2.500000 a_A
+-0.500000 0.500000 -2.500000 a_A
+0.500000 0.500000 -2.500000 a_B
+-2.500000 0.500000 -2.500000 a_B
+-1.500000 0.500000 -1.500000 a_B
+-0.500000 0.500000 -1.500000 a_B
+0.500000 0.500000 -1.500000 a_A
+-2.500000 0.500000 -1.500000 a_A
+-1.500000 -0.500000 -2.500000 a_A
+-0.500000 -0.500000 -2.500000 a_A
+0.500000 -0.500000 -2.500000 a_B
+-2.500000 -0.500000 -2.500000 a_B
+-1.500000 -0.500000 -1.500000 a_A
+-0.500000 -0.500000 -1.500000 a_A
+0.500000 -0.500000 -1.500000 a_B
+-2.500000 -0.500000 -1.500000 a_B
+-2.000000 0.000000 -3.000000 b_A
+-1.000000 0.000000 -3.000000 b_A
+-0.000000 0.000000 -3.000000 b_A
+1.000000 0.000000 -3.000000 b_A
+-2.000000 0.000000 -2.000000 b_A
+-1.000000 0.000000 -2.000000 b_A
+-0.000000 0.000000 -2.000000 b_A
+-3.000000 0.000000 -2.000000 b_A
+-3.000000 0.000000 -1.000000 b_A
+-2.000000 0.000000 -1.000000 b_A
+-1.000000 0.000000 -1.000000 b_A
+-0.000000 0.000000 -1.000000 b_A
+-1.000000 -0.000000 -4.000000 b_A
+0.000000 -0.000000 -4.000000 b_A
+1.000000 -0.000000 -4.000000 b_A
+-2.000000 -0.000000 -4.000000 b_A
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=0.5,0.5_b=1/clusters.out b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=0.5,0.5_b=1/clusters.out
new file mode 100644
index 0000000..f16f889
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=0.5,0.5_b=1/clusters.out
@@ -0,0 +1,99 @@
+3
+4.12300
+2
+0.50000 0.50000 0.50000 0 0
+0.50000 0.50000 -0.50000 0 0
+
+6
+5.83080
+2
+0.50000 0.50000 0.50000 0 0
+0.50000 -0.50000 1.50000 0 0
+
+4
+7.14125
+2
+0.50000 0.50000 0.50000 0 0
+-0.50000 -0.50000 1.50000 0 0
+
+3
+8.24600
+2
+0.50000 0.50000 0.50000 0 0
+0.50000 0.50000 -1.50000 0 0
+
+12
+9.21931
+2
+0.50000 0.50000 0.50000 0 0
+0.50000 -0.50000 -1.50000 0 0
+
+12
+5.83080
+3
+0.50000 0.50000 0.50000 0 0
+0.50000 0.50000 1.50000 0 0
+0.50000 -0.50000 1.50000 0 0
+
+8
+5.83080
+3
+0.50000 0.50000 0.50000 0 0
+-0.50000 0.50000 1.50000 0 0
+0.50000 -0.50000 1.50000 0 0
+
+24
+7.14125
+3
+0.50000 0.50000 0.50000 0 0
+0.50000 0.50000 1.50000 0 0
+-0.50000 -0.50000 1.50000 0 0
+
+3
+5.83080
+4
+0.50000 0.50000 0.50000 0 0
+0.50000 -0.50000 0.50000 0 0
+0.50000 0.50000 1.50000 0 0
+0.50000 -0.50000 1.50000 0 0
+
+8
+5.83080
+4
+0.50000 0.50000 0.50000 0 0
+0.50000 0.50000 1.50000 0 0
+-0.50000 0.50000 1.50000 0 0
+0.50000 -0.50000 1.50000 0 0
+
+2
+5.83080
+4
+0.50000 0.50000 0.50000 0 0
+-0.50000 -0.50000 0.50000 0 0
+-0.50000 0.50000 1.50000 0 0
+0.50000 -0.50000 1.50000 0 0
+
+24
+7.14125
+4
+0.50000 0.50000 0.50000 0 0
+0.50000 -0.50000 0.50000 0 0
+0.50000 0.50000 1.50000 0 0
+-0.50000 -0.50000 1.50000 0 0
+
+24
+7.14125
+4
+0.50000 0.50000 0.50000 0 0
+0.50000 0.50000 1.50000 0 0
+0.50000 -0.50000 1.50000 0 0
+-0.50000 -0.50000 1.50000 0 0
+
+6
+7.14125
+4
+0.50000 0.50000 0.50000 0 0
+-0.50000 0.50000 0.50000 0 0
+0.50000 -0.50000 1.50000 0 0
+-0.50000 -0.50000 1.50000 0 0
+
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=0.5,0.5_b=1/go b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=0.5,0.5_b=1/go
new file mode 100644
index 0000000..3805ccd
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=0.5,0.5_b=1/go
@@ -0,0 +1,4 @@
+corrdump -nop -noe -2=10.0 -3=7.15 -4=7.15 -ro -l=rndstr.in  -clus ; getclus
+
+
+
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=0.5,0.5_b=1/job.in b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=0.5,0.5_b=1/job.in
new file mode 100755
index 0000000..3f1b6b4
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=0.5,0.5_b=1/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=0.5,0.5_b=1/rndstr.in b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=0.5,0.5_b=1/rndstr.in
new file mode 100644
index 0000000..cc334e1
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=0.5,0.5_b=1/rndstr.in
@@ -0,0 +1,7 @@
+4.123 4.123 4.123 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.5 0.5 0.5 a_A=0.5,a_B=0.5
+0 0 0 b_A=1
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=0.5,0.5_b=1/rndstrgrp.out b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=0.5,0.5_b=1/rndstrgrp.out
new file mode 100644
index 0000000..921c487
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=0.5,0.5_b=1/rndstrgrp.out
@@ -0,0 +1,10 @@
+4.123000 0.000000 0.000000
+0.000000 4.123000 0.000000
+0.000000 0.000000 4.123000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.500000 0.500000 0.500000 Cs_A=0.500000,Cs_B=0.500000
+
+0.000000 0.000000 0.000000 Cl_A=1.000000
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=0.5,0.5_b=1/sqsparam.in b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=0.5,0.5_b=1/sqsparam.in
new file mode 100644
index 0000000..a285f3b
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=0.5,0.5_b=1/sqsparam.in
@@ -0,0 +1 @@
+10 0.75 1 10
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=1_b=0.5,0.5/bestcorr.out b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=1_b=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..c637262
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=1_b=0.5,0.5/bestcorr.out
@@ -0,0 +1,11 @@
+2	4.123000	0.000000	0.000000	0.000000
+2	5.830803	0.000000	0.000000	0.000000
+2	7.141245	0.000000	0.000000	0.000000
+2	8.246000	0.000000	0.000000	0.000000
+2	9.219308	0.000000	0.000000	0.000000
+3	5.830803	0.000000	0.000000	0.000000
+3	5.830803	0.000000	0.000000	0.000000
+4	5.830803	0.333333	0.000000	0.333333
+4	5.830803	0.000000	0.000000	0.000000
+4	5.830803	0.000000	0.000000	0.000000
+Objective_function= -58.390515
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=1_b=0.5,0.5/bestsqs.out b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=1_b=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..6d3d0f3
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=1_b=0.5,0.5/bestsqs.out
@@ -0,0 +1,38 @@
+4.123000 0.000000 0.000000
+0.000000 4.123000 0.000000
+0.000000 0.000000 4.123000
+1.000000 2.000000 1.000000
+1.000000 -0.000000 -1.000000
+-3.000000 2.000000 -3.000000
+-2.000000 2.000000 -3.000000 b_B
+-0.000000 3.000000 -1.000000 b_A
+-1.000000 2.000000 -3.000000 b_B
+-1.000000 2.000000 -2.000000 b_B
+-1.000000 3.000000 -3.000000 b_B
+-1.000000 3.000000 -2.000000 b_A
+-0.000000 1.000000 -2.000000 b_A
+-0.000000 1.000000 -1.000000 b_B
+0.000000 2.000000 -2.000000 b_B
+-0.000000 2.000000 -1.000000 b_A
+0.000000 3.000000 -2.000000 b_A
+-1.000000 4.000000 -3.000000 b_A
+1.000000 1.000000 -1.000000 b_A
+-2.000000 3.000000 -3.000000 b_B
+1.000000 2.000000 -1.000000 b_A
+1.000000 2.000000 -0.000000 b_B
+-1.500000 2.500000 -2.500000 a_A
+-0.500000 1.500000 -1.500000 a_A
+-0.500000 2.500000 -2.500000 a_A
+-0.500000 2.500000 -1.500000 a_A
+-0.500000 3.500000 -2.500000 a_A
+-1.500000 1.500000 -2.500000 a_A
+0.500000 1.500000 -1.500000 a_A
+0.500000 1.500000 -0.500000 a_A
+0.500000 2.500000 -1.500000 a_A
+0.500000 2.500000 -0.500000 a_A
+-0.500000 1.500000 -2.500000 a_A
+-1.500000 2.500000 -3.500000 a_A
+1.500000 1.500000 -0.500000 a_A
+-1.500000 3.500000 -2.500000 a_A
+0.500000 0.500000 -1.500000 a_A
+0.500000 0.500000 -0.500000 a_A
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=1_b=0.5,0.5/clusters.out b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=1_b=0.5,0.5/clusters.out
new file mode 100644
index 0000000..1707477
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=1_b=0.5,0.5/clusters.out
@@ -0,0 +1,68 @@
+3
+4.12300
+2
+1.00000 1.00000 1.00000 0 0
+1.00000 -0.00000 1.00000 0 0
+
+6
+5.83080
+2
+1.00000 1.00000 1.00000 0 0
+1.00000 0.00000 0.00000 0 0
+
+4
+7.14125
+2
+1.00000 1.00000 1.00000 0 0
+0.00000 0.00000 0.00000 0 0
+
+3
+8.24600
+2
+1.00000 1.00000 1.00000 0 0
+3.00000 1.00000 1.00000 0 0
+
+12
+9.21931
+2
+1.00000 1.00000 1.00000 0 0
+3.00000 1.00000 0.00000 0 0
+
+12
+5.83080
+3
+1.00000 1.00000 1.00000 0 0
+1.00000 1.00000 0.00000 0 0
+1.00000 0.00000 0.00000 0 0
+
+8
+5.83080
+3
+1.00000 1.00000 1.00000 0 0
+-0.00000 1.00000 0.00000 0 0
+1.00000 0.00000 0.00000 0 0
+
+3
+5.83080
+4
+1.00000 1.00000 1.00000 0 0
+1.00000 -0.00000 1.00000 0 0
+1.00000 1.00000 0.00000 0 0
+1.00000 0.00000 0.00000 0 0
+
+8
+5.83080
+4
+1.00000 1.00000 1.00000 0 0
+1.00000 1.00000 0.00000 0 0
+-0.00000 1.00000 0.00000 0 0
+1.00000 0.00000 0.00000 0 0
+
+2
+5.83080
+4
+1.00000 1.00000 1.00000 0 0
+-0.00000 -0.00000 1.00000 0 0
+-0.00000 1.00000 0.00000 0 0
+1.00000 0.00000 0.00000 0 0
+
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=1_b=0.5,0.5/go b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=1_b=0.5,0.5/go
new file mode 100755
index 0000000..9b1afdf
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=1_b=0.5,0.5/go
@@ -0,0 +1,2 @@
+#!/bin/sh
+corrdump -nop -noe -2=10 -3=6 -4=6 -ro -l=rndstr.in  -clus ; getclus
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=1_b=0.5,0.5/job.in b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=1_b=0.5,0.5/job.in
new file mode 100755
index 0000000..22969f9
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=1_b=0.5,0.5/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=12:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=1_b=0.5,0.5/rndstr.in b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=1_b=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..7719f8c
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=1_b=0.5,0.5/rndstr.in
@@ -0,0 +1,9 @@
+
+4.123 4.123 4.123 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.5 0.5 0.5 a_A=1
+
+0 0 0 b_A=0.5,b_B=0.5
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=1_b=0.5,0.5/rndstrgrp.out b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=1_b=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..7267bb3
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=1_b=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,10 @@
+4.123000 0.000000 0.000000
+0.000000 4.123000 0.000000
+0.000000 0.000000 4.123000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+-0.000000 0.000000 0.000000 Cl_A=0.500000,Cl_B=0.500000
+
+0.500000 0.500000 0.500000 Cs_A=1.000000
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=1_b=0.5,0.5/sqsparam.in b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=1_b=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..a285f3b
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=1_a=1_b=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+10 0.75 1 10
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=0.75,0.25_b=1/bestcorr.out b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=0.75,0.25_b=1/bestcorr.out
new file mode 100644
index 0000000..b2202c9
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=0.75,0.25_b=1/bestcorr.out
@@ -0,0 +1,15 @@
+2	4.123000	0.250000	0.250000	0.000000
+2	5.830803	0.250000	0.250000	0.000000
+2	7.141245	0.250000	0.250000	0.000000
+2	8.246000	0.166667	0.250000	-0.083333
+2	9.219308	0.270833	0.250000	0.020833
+3	5.830803	-0.166667	-0.125000	-0.041667
+3	5.830803	-0.125000	-0.125000	0.000000
+3	7.141245	-0.125000	-0.125000	0.000000
+4	5.830803	0.166667	0.062500	0.104167
+4	5.830803	0.125000	0.062500	0.062500
+4	5.830803	0.000000	0.062500	-0.062500
+4	7.141245	0.083333	0.062500	0.020833
+4	7.141245	0.125000	0.062500	0.062500
+4	7.141245	0.000000	0.062500	-0.062500
+Objective_function= -30.576844
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=0.75,0.25_b=1/bestsqs.out b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=0.75,0.25_b=1/bestsqs.out
new file mode 100644
index 0000000..46c4edd
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=0.75,0.25_b=1/bestsqs.out
@@ -0,0 +1,38 @@
+4.123000 0.000000 0.000000
+0.000000 4.123000 0.000000
+0.000000 0.000000 4.123000
+-1.000000 -2.000000 0.000000
+-1.000000 -0.000000 2.000000
+-2.000000 2.000000 -2.000000
+-2.500000 0.500000 -0.500000 a_A
+-1.500000 0.500000 -0.500000 a_A
+-2.500000 -0.500000 -0.500000 a_A
+-1.500000 -0.500000 -0.500000 a_B
+-1.500000 -0.500000 0.500000 a_A
+-2.500000 1.500000 -1.500000 a_A
+-2.500000 0.500000 0.500000 a_A
+-1.500000 0.500000 0.500000 a_A
+-1.500000 -1.500000 0.500000 a_B
+-2.500000 0.500000 -1.500000 a_A
+-3.500000 -0.500000 0.500000 a_A
+-2.500000 -0.500000 0.500000 a_A
+-1.500000 -0.500000 1.500000 a_B
+-2.500000 1.500000 -0.500000 a_A
+-2.500000 -1.500000 1.500000 a_A
+-3.500000 0.500000 -0.500000 a_B
+-3.000000 0.000000 -1.000000 b_A
+-2.000000 0.000000 -1.000000 b_A
+-2.000000 1.000000 -1.000000 b_A
+-3.000000 -1.000000 1.000000 b_A
+-2.000000 -1.000000 0.000000 b_A
+-1.000000 -1.000000 0.000000 b_A
+-3.000000 0.000000 0.000000 b_A
+-2.000000 0.000000 0.000000 b_A
+-1.000000 0.000000 0.000000 b_A
+-4.000000 0.000000 0.000000 b_A
+-3.000000 1.000000 0.000000 b_A
+-2.000000 1.000000 0.000000 b_A
+-2.000000 -1.000000 1.000000 b_A
+-3.000000 1.000000 -1.000000 b_A
+-2.000000 -0.000000 1.000000 b_A
+-1.000000 -0.000000 1.000000 b_A
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=0.75,0.25_b=1/clusters.out b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=0.75,0.25_b=1/clusters.out
new file mode 100644
index 0000000..f16f889
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=0.75,0.25_b=1/clusters.out
@@ -0,0 +1,99 @@
+3
+4.12300
+2
+0.50000 0.50000 0.50000 0 0
+0.50000 0.50000 -0.50000 0 0
+
+6
+5.83080
+2
+0.50000 0.50000 0.50000 0 0
+0.50000 -0.50000 1.50000 0 0
+
+4
+7.14125
+2
+0.50000 0.50000 0.50000 0 0
+-0.50000 -0.50000 1.50000 0 0
+
+3
+8.24600
+2
+0.50000 0.50000 0.50000 0 0
+0.50000 0.50000 -1.50000 0 0
+
+12
+9.21931
+2
+0.50000 0.50000 0.50000 0 0
+0.50000 -0.50000 -1.50000 0 0
+
+12
+5.83080
+3
+0.50000 0.50000 0.50000 0 0
+0.50000 0.50000 1.50000 0 0
+0.50000 -0.50000 1.50000 0 0
+
+8
+5.83080
+3
+0.50000 0.50000 0.50000 0 0
+-0.50000 0.50000 1.50000 0 0
+0.50000 -0.50000 1.50000 0 0
+
+24
+7.14125
+3
+0.50000 0.50000 0.50000 0 0
+0.50000 0.50000 1.50000 0 0
+-0.50000 -0.50000 1.50000 0 0
+
+3
+5.83080
+4
+0.50000 0.50000 0.50000 0 0
+0.50000 -0.50000 0.50000 0 0
+0.50000 0.50000 1.50000 0 0
+0.50000 -0.50000 1.50000 0 0
+
+8
+5.83080
+4
+0.50000 0.50000 0.50000 0 0
+0.50000 0.50000 1.50000 0 0
+-0.50000 0.50000 1.50000 0 0
+0.50000 -0.50000 1.50000 0 0
+
+2
+5.83080
+4
+0.50000 0.50000 0.50000 0 0
+-0.50000 -0.50000 0.50000 0 0
+-0.50000 0.50000 1.50000 0 0
+0.50000 -0.50000 1.50000 0 0
+
+24
+7.14125
+4
+0.50000 0.50000 0.50000 0 0
+0.50000 -0.50000 0.50000 0 0
+0.50000 0.50000 1.50000 0 0
+-0.50000 -0.50000 1.50000 0 0
+
+24
+7.14125
+4
+0.50000 0.50000 0.50000 0 0
+0.50000 0.50000 1.50000 0 0
+0.50000 -0.50000 1.50000 0 0
+-0.50000 -0.50000 1.50000 0 0
+
+6
+7.14125
+4
+0.50000 0.50000 0.50000 0 0
+-0.50000 0.50000 0.50000 0 0
+0.50000 -0.50000 1.50000 0 0
+-0.50000 -0.50000 1.50000 0 0
+
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=0.75,0.25_b=1/go b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=0.75,0.25_b=1/go
new file mode 100755
index 0000000..8835c5d
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=0.75,0.25_b=1/go
@@ -0,0 +1,2 @@
+#!/bin/sh
+corrdump -nop -noe -2=10 -3=7.15 -4=7.15 -ro -l=rndstr.in  -clus ; getclus
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=0.75,0.25_b=1/job.in b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=0.75,0.25_b=1/job.in
new file mode 100755
index 0000000..22969f9
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=0.75,0.25_b=1/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=12:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=0.75,0.25_b=1/rndstr.in b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=0.75,0.25_b=1/rndstr.in
new file mode 100644
index 0000000..46c6c07
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=0.75,0.25_b=1/rndstr.in
@@ -0,0 +1,9 @@
+
+4.123 4.123 4.123 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.5 0.5 0.5 a_A=0.75,a_B=0.25
+
+0 0 0 b_A=1
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=0.75,0.25_b=1/rndstrgrp.out b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=0.75,0.25_b=1/rndstrgrp.out
new file mode 100644
index 0000000..6555467
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=0.75,0.25_b=1/rndstrgrp.out
@@ -0,0 +1,10 @@
+4.123000 0.000000 0.000000
+0.000000 4.123000 0.000000
+0.000000 0.000000 4.123000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.500000 0.500000 0.500000 Cs_A=0.750000,Cs_B=0.250000
+
+0.000000 0.000000 0.000000 Cl_A=1.000000
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=0.75,0.25_b=1/sqsparam.in b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=0.75,0.25_b=1/sqsparam.in
new file mode 100644
index 0000000..6730e4c
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=0.75,0.25_b=1/sqsparam.in
@@ -0,0 +1 @@
+10 0.5 1 10
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=1_b=0.75,0.25/bestcorr.out b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=1_b=0.75,0.25/bestcorr.out
new file mode 100644
index 0000000..9549303
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=1_b=0.75,0.25/bestcorr.out
@@ -0,0 +1,11 @@
+2	4.123000	0.250000	0.250000	0.000000
+2	5.830803	0.250000	0.250000	0.000000
+2	7.141245	0.250000	0.250000	0.000000
+2	8.246000	0.166667	0.250000	-0.083333
+2	9.219308	0.270833	0.250000	0.020833
+3	5.830803	-0.166667	-0.125000	-0.041667
+3	5.830803	-0.125000	-0.125000	0.000000
+4	5.830803	0.166667	0.062500	0.104167
+4	5.830803	0.125000	0.062500	0.062500
+4	5.830803	0.000000	0.062500	-0.062500
+Objective_function= -30.576724
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=1_b=0.75,0.25/bestsqs.out b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=1_b=0.75,0.25/bestsqs.out
new file mode 100644
index 0000000..3a56da6
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=1_b=0.75,0.25/bestsqs.out
@@ -0,0 +1,38 @@
+4.123000 0.000000 0.000000
+0.000000 4.123000 0.000000
+0.000000 0.000000 4.123000
+-1.000000 -2.000000 0.000000
+-1.000000 -0.000000 2.000000
+-2.000000 2.000000 -2.000000
+-3.000000 0.000000 -1.000000 b_A
+-2.000000 0.000000 -1.000000 b_A
+-2.000000 1.000000 -1.000000 b_A
+-3.000000 -1.000000 1.000000 b_A
+-2.000000 -1.000000 0.000000 b_A
+-1.000000 -1.000000 0.000000 b_A
+-3.000000 0.000000 0.000000 b_B
+-2.000000 0.000000 0.000000 b_A
+-1.000000 0.000000 0.000000 b_A
+-4.000000 0.000000 0.000000 b_B
+-3.000000 1.000000 0.000000 b_A
+-2.000000 1.000000 0.000000 b_A
+-2.000000 -1.000000 1.000000 b_A
+-3.000000 1.000000 -1.000000 b_B
+-2.000000 -0.000000 1.000000 b_A
+-1.000000 -0.000000 1.000000 b_B
+-2.500000 0.500000 -0.500000 a_A
+-1.500000 0.500000 -0.500000 a_A
+-2.500000 -0.500000 -0.500000 a_A
+-1.500000 -0.500000 -0.500000 a_A
+-1.500000 -0.500000 0.500000 a_A
+-2.500000 1.500000 -1.500000 a_A
+-2.500000 0.500000 0.500000 a_A
+-1.500000 0.500000 0.500000 a_A
+-1.500000 -1.500000 0.500000 a_A
+-2.500000 0.500000 -1.500000 a_A
+-3.500000 -0.500000 0.500000 a_A
+-2.500000 -0.500000 0.500000 a_A
+-1.500000 -0.500000 1.500000 a_A
+-2.500000 1.500000 -0.500000 a_A
+-2.500000 -1.500000 1.500000 a_A
+-3.500000 0.500000 -0.500000 a_A
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=1_b=0.75,0.25/clusters.out b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=1_b=0.75,0.25/clusters.out
new file mode 100644
index 0000000..1707477
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=1_b=0.75,0.25/clusters.out
@@ -0,0 +1,68 @@
+3
+4.12300
+2
+1.00000 1.00000 1.00000 0 0
+1.00000 -0.00000 1.00000 0 0
+
+6
+5.83080
+2
+1.00000 1.00000 1.00000 0 0
+1.00000 0.00000 0.00000 0 0
+
+4
+7.14125
+2
+1.00000 1.00000 1.00000 0 0
+0.00000 0.00000 0.00000 0 0
+
+3
+8.24600
+2
+1.00000 1.00000 1.00000 0 0
+3.00000 1.00000 1.00000 0 0
+
+12
+9.21931
+2
+1.00000 1.00000 1.00000 0 0
+3.00000 1.00000 0.00000 0 0
+
+12
+5.83080
+3
+1.00000 1.00000 1.00000 0 0
+1.00000 1.00000 0.00000 0 0
+1.00000 0.00000 0.00000 0 0
+
+8
+5.83080
+3
+1.00000 1.00000 1.00000 0 0
+-0.00000 1.00000 0.00000 0 0
+1.00000 0.00000 0.00000 0 0
+
+3
+5.83080
+4
+1.00000 1.00000 1.00000 0 0
+1.00000 -0.00000 1.00000 0 0
+1.00000 1.00000 0.00000 0 0
+1.00000 0.00000 0.00000 0 0
+
+8
+5.83080
+4
+1.00000 1.00000 1.00000 0 0
+1.00000 1.00000 0.00000 0 0
+-0.00000 1.00000 0.00000 0 0
+1.00000 0.00000 0.00000 0 0
+
+2
+5.83080
+4
+1.00000 1.00000 1.00000 0 0
+-0.00000 -0.00000 1.00000 0 0
+-0.00000 1.00000 0.00000 0 0
+1.00000 0.00000 0.00000 0 0
+
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=1_b=0.75,0.25/job.in b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=1_b=0.75,0.25/job.in
new file mode 100755
index 0000000..22969f9
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=1_b=0.75,0.25/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=12:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=1_b=0.75,0.25/rndstr.in b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=1_b=0.75,0.25/rndstr.in
new file mode 100644
index 0000000..8814b7d
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=1_b=0.75,0.25/rndstr.in
@@ -0,0 +1,9 @@
+
+4.123 4.123 4.123 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.5 0.5 0.5 a_A=1
+
+0 0 0 b_A=0.75,b_B=0.25
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=1_b=0.75,0.25/rndstrgrp.out b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=1_b=0.75,0.25/rndstrgrp.out
new file mode 100644
index 0000000..f387fb8
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=1_b=0.75,0.25/rndstrgrp.out
@@ -0,0 +1,10 @@
+4.123000 0.000000 0.000000
+0.000000 4.123000 0.000000
+0.000000 0.000000 4.123000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+-0.000000 0.000000 0.000000 Cl_A=0.750000,Cl_B=0.250000
+
+0.500000 0.500000 0.500000 Cs_A=1.000000
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=1_b=0.75,0.25/sqsparam.in b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=1_b=0.75,0.25/sqsparam.in
new file mode 100644
index 0000000..6730e4c
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=2_a=1_b=0.75,0.25/sqsparam.in
@@ -0,0 +1 @@
+10 0.5 1 10
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/bestcorr.out b/data/sqsdb/CSCL_B2/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..1bd1794
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/bestcorr.out
@@ -0,0 +1,35 @@
+2	3.570623	0.000000	0.000000	0.000000
+2	4.123000	0.000000	0.000000	0.000000
+2	4.123000	0.000000	0.000000	0.000000
+2	5.830803	0.000000	0.000000	0.000000
+2	5.830803	0.000000	0.000000	0.000000
+2	6.837222	0.000000	0.000000	0.000000
+2	7.141245	0.000000	0.000000	0.000000
+2	7.141245	0.000000	0.000000	0.000000
+2	8.246000	0.000000	0.000000	0.000000
+2	8.246000	0.000000	0.000000	0.000000
+2	8.985870	0.000000	0.000000	0.000000
+2	9.219308	-0.166667	0.000000	-0.166667
+2	9.219308	-0.166667	0.000000	-0.166667
+3	4.123000	0.000000	0.000000	0.000000
+3	4.123000	0.000000	0.000000	0.000000
+3	5.830803	0.000000	0.000000	0.000000
+3	5.830803	0.000000	0.000000	0.000000
+3	5.830803	0.000000	0.000000	0.000000
+3	5.830803	0.000000	0.000000	0.000000
+3	5.830803	0.000000	0.000000	0.000000
+3	5.830803	0.000000	0.000000	0.000000
+4	4.123000	0.000000	0.000000	0.000000
+4	5.830803	-0.166667	0.000000	-0.166667
+4	5.830803	0.000000	0.000000	0.000000
+4	5.830803	-0.666667	0.000000	-0.666667
+4	5.830803	0.000000	0.000000	0.000000
+4	5.830803	0.000000	0.000000	0.000000
+4	5.830803	0.000000	0.000000	0.000000
+4	5.830803	-0.166667	0.000000	-0.166667
+4	5.830803	0.000000	0.000000	0.000000
+4	5.830803	-0.666667	0.000000	-0.666667
+4	5.830803	0.000000	0.000000	0.000000
+4	5.830803	0.000000	0.000000	0.000000
+4	5.830803	0.000000	0.000000	0.000000
+Objective_function= -6.725542
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/bestsqs.out b/data/sqsdb/CSCL_B2/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..f83f40f
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/bestsqs.out
@@ -0,0 +1,38 @@
+4.123000 0.000000 0.000000
+0.000000 4.123000 0.000000
+0.000000 0.000000 4.123000
+2.000000 2.000000 -1.000000
+-2.000000 -2.000000 -1.000000
+-2.000000 2.000000 1.000000
+-2.500000 1.500000 0.500000 a_B
+-0.500000 0.500000 -0.500000 a_A
+-1.500000 2.500000 0.500000 a_A
+-0.500000 1.500000 -0.500000 a_A
+0.500000 1.500000 -0.500000 a_A
+-2.500000 1.500000 -0.500000 a_B
+-0.500000 2.500000 -0.500000 a_A
+0.500000 2.500000 -0.500000 a_B
+-0.500000 0.500000 -1.500000 a_B
+-1.500000 2.500000 -0.500000 a_A
+-1.500000 1.500000 0.500000 a_A
+-2.500000 -0.500000 -0.500000 a_A
+-1.500000 -0.500000 -0.500000 a_B
+-2.500000 0.500000 -0.500000 a_B
+-1.500000 0.500000 -0.500000 a_B
+-1.500000 1.500000 -0.500000 a_B
+-3.000000 1.000000 0.000000 b_B
+-1.000000 0.000000 -1.000000 b_B
+-2.000000 2.000000 0.000000 b_A
+-1.000000 1.000000 -1.000000 b_A
+-0.000000 1.000000 -1.000000 b_A
+-1.000000 3.000000 0.000000 b_B
+-1.000000 2.000000 -1.000000 b_A
+-0.000000 2.000000 -1.000000 b_B
+1.000000 2.000000 -1.000000 b_A
+-2.000000 2.000000 -1.000000 b_A
+-2.000000 1.000000 0.000000 b_B
+-1.000000 1.000000 0.000000 b_A
+-2.000000 -1.000000 -1.000000 b_B
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diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/clusters.out b/data/sqsdb/CSCL_B2/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/clusters.out
new file mode 100644
index 0000000..6d3c73c
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/clusters.out
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diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/go b/data/sqsdb/CSCL_B2/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/go
new file mode 100755
index 0000000..9b1afdf
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/go
@@ -0,0 +1,2 @@
+#!/bin/sh
+corrdump -nop -noe -2=10 -3=6 -4=6 -ro -l=rndstr.in  -clus ; getclus
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/job.in b/data/sqsdb/CSCL_B2/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/job.in
new file mode 100755
index 0000000..22969f9
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=12:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/rndstr.in b/data/sqsdb/CSCL_B2/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..8481ef5
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/rndstr.in
@@ -0,0 +1,9 @@
+
+4.123 4.123 4.123 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.5 0.5 0.5 a_A=0.5,a_B=0.5
+
+0 0 0 b_A=0.5,b_B=0.5
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/rndstrgrp.out b/data/sqsdb/CSCL_B2/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..9f94c72
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,10 @@
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+1.000000 0.000000 0.000000
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+0.000000 0.000000 1.000000
+
+0.500000 0.500000 0.500000 Cs_A=0.500000,Cs_B=0.500000
+
+0.000000 0.000000 0.000000 Cl_A=0.500000,Cl_B=0.500000
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/sqsparam.in b/data/sqsdb/CSCL_B2/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..aba0664
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+1 10
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/bestcorr.out b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/bestcorr.out
new file mode 100644
index 0000000..0008abc
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/bestcorr.out
@@ -0,0 +1,35 @@
+2	3.570623	0.000000	-0.000000	0.000000
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+2	4.123000	0.250000	0.250000	0.000000
+2	5.830803	0.000000	0.000000	0.000000
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+2	9.219308	0.250000	0.250000	0.000000
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+4	5.830803	-0.041667	-0.000000	-0.041667
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+4	5.830803	0.041667	-0.000000	0.041667
+4	5.830803	0.000000	0.062500	-0.062500
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+4	5.830803	0.000000	0.062500	-0.062500
+4	5.830803	0.000000	0.062500	-0.062500
+Objective_function= -35.297603
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/bestsqs.out b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/bestsqs.out
new file mode 100644
index 0000000..55a6548
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/bestsqs.out
@@ -0,0 +1,38 @@
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diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/clusters.out b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/clusters.out
new file mode 100644
index 0000000..6d3c73c
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/clusters.out
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diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/job.in b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/job.in
new file mode 100755
index 0000000..dfdbf7a
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=12:00:00
+#SBATCH -p maint-batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/rndstr.in b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/rndstr.in
new file mode 100644
index 0000000..8bdaf92
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/rndstr.in
@@ -0,0 +1,9 @@
+
+4.123 4.123 4.123 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.5 0.5 0.5 a_A=0.5,a_B=0.5
+
+0 0 0 b_A=0.75,b_B=0.25
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/rndstrgrp.out b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/rndstrgrp.out
new file mode 100644
index 0000000..0a3d3e8
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/rndstrgrp.out
@@ -0,0 +1,10 @@
+4.123000 0.000000 0.000000
+0.000000 4.123000 0.000000
+0.000000 0.000000 4.123000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.500000 0.500000 0.500000 Cs_A=0.500000,Cs_B=0.500000
+
+0.000000 0.000000 0.000000 Cl_A=0.750000,Cl_B=0.250000
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/sqsparam.in b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/sqsparam.in
new file mode 100644
index 0000000..6730e4c
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/sqsparam.in
@@ -0,0 +1 @@
+10 0.5 1 10
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/bestcorr.out b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..c874789
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/bestcorr.out
@@ -0,0 +1,35 @@
+2	3.570623	0.000000	-0.000000	0.000000
+2	4.123000	0.250000	0.250000	0.000000
+2	4.123000	0.000000	0.000000	0.000000
+2	5.830803	0.250000	0.250000	0.000000
+2	5.830803	0.000000	0.000000	0.000000
+2	6.837222	0.000000	-0.000000	0.000000
+2	7.141245	0.250000	0.250000	0.000000
+2	7.141245	0.000000	0.000000	0.000000
+2	8.246000	0.000000	0.000000	0.000000
+2	8.246000	0.333333	0.250000	0.083333
+2	8.985870	0.000000	-0.000000	0.000000
+2	9.219308	0.000000	0.000000	0.000000
+2	9.219308	0.250000	0.250000	0.000000
+3	4.123000	0.000000	0.000000	0.000000
+3	4.123000	0.000000	-0.000000	0.000000
+3	5.830803	0.000000	0.000000	0.000000
+3	5.830803	-0.166667	-0.125000	-0.041667
+3	5.830803	-0.250000	-0.125000	-0.125000
+3	5.830803	0.000000	-0.000000	0.000000
+3	5.830803	0.000000	0.000000	0.000000
+3	5.830803	0.000000	0.000000	0.000000
+4	4.123000	0.000000	0.000000	0.000000
+4	5.830803	0.083333	0.000000	0.083333
+4	5.830803	0.000000	-0.000000	0.000000
+4	5.830803	0.166667	0.062500	0.104167
+4	5.830803	0.000000	-0.000000	0.000000
+4	5.830803	0.250000	0.062500	0.187500
+4	5.830803	0.500000	0.062500	0.437500
+4	5.830803	-0.083333	0.000000	-0.083333
+4	5.830803	0.041667	-0.000000	0.041667
+4	5.830803	0.000000	0.000000	0.000000
+4	5.830803	-0.125000	-0.000000	-0.125000
+4	5.830803	0.000000	0.000000	0.000000
+4	5.830803	0.000000	0.000000	0.000000
+Objective_function= -35.309759
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/bestsqs.out b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..c6d1133
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/bestsqs.out
@@ -0,0 +1,38 @@
+4.123000 0.000000 0.000000
+0.000000 4.123000 0.000000
+0.000000 0.000000 4.123000
+1.000000 1.000000 -2.000000
+1.000000 -1.000000 -2.000000
+-4.000000 0.000000 0.000000
+-1.500000 0.500000 -2.500000 a_A
+-0.500000 0.500000 -2.500000 a_B
+0.500000 0.500000 -2.500000 a_B
+-2.500000 0.500000 -2.500000 a_A
+-1.500000 0.500000 -1.500000 a_A
+-0.500000 0.500000 -1.500000 a_A
+0.500000 0.500000 -1.500000 a_A
+-2.500000 0.500000 -1.500000 a_A
+-1.500000 -0.500000 -2.500000 a_A
+-0.500000 -0.500000 -2.500000 a_A
+0.500000 -0.500000 -2.500000 a_A
+-2.500000 -0.500000 -2.500000 a_A
+-1.500000 -0.500000 -1.500000 a_A
+-0.500000 -0.500000 -1.500000 a_B
+0.500000 -0.500000 -1.500000 a_B
+-2.500000 -0.500000 -1.500000 a_A
+-2.000000 0.000000 -3.000000 b_B
+-1.000000 0.000000 -3.000000 b_A
+-0.000000 0.000000 -3.000000 b_A
+1.000000 0.000000 -3.000000 b_B
+-2.000000 0.000000 -2.000000 b_A
+-1.000000 0.000000 -2.000000 b_A
+-0.000000 0.000000 -2.000000 b_B
+-3.000000 0.000000 -2.000000 b_B
+-3.000000 0.000000 -1.000000 b_B
+-2.000000 0.000000 -1.000000 b_A
+-1.000000 0.000000 -1.000000 b_A
+-0.000000 0.000000 -1.000000 b_B
+-1.000000 -0.000000 -4.000000 b_B
+0.000000 -0.000000 -4.000000 b_B
+1.000000 -0.000000 -4.000000 b_A
+-2.000000 -0.000000 -4.000000 b_A
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/clusters.out b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/clusters.out
new file mode 100644
index 0000000..6d3c73c
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/clusters.out
@@ -0,0 +1,238 @@
+8
+3.57062
+2
+0.50000 0.50000 0.50000 0 0
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+3
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+6
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+8
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+8
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+
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/job.in b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/job.in
new file mode 100755
index 0000000..dfdbf7a
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=12:00:00
+#SBATCH -p maint-batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/rndstr.in b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..695836f
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/rndstr.in
@@ -0,0 +1,9 @@
+
+4.123 4.123 4.123 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.5 0.5 0.5 a_A=0.75,a_B=0.25
+
+0 0 0 b_A=0.5,b_B=0.5
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/rndstrgrp.out b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..b28098c
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,10 @@
+4.123000 0.000000 0.000000
+0.000000 4.123000 0.000000
+0.000000 0.000000 4.123000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.500000 0.500000 0.500000 Cs_A=0.750000,Cs_B=0.250000
+
+0.000000 0.000000 0.000000 Cl_A=0.500000,Cl_B=0.500000
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/sqsparam.in b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..6730e4c
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+10 0.5 1 10
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/bestcorr.out b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/bestcorr.out
new file mode 100644
index 0000000..5ba0917
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/bestcorr.out
@@ -0,0 +1,35 @@
+2	3.570623	0.250000	0.250000	0.000000
+2	4.123000	0.250000	0.250000	0.000000
+2	4.123000	0.250000	0.250000	0.000000
+2	5.830803	0.250000	0.250000	0.000000
+2	5.830803	0.250000	0.250000	0.000000
+2	6.837222	0.250000	0.250000	0.000000
+2	7.141245	0.250000	0.250000	0.000000
+2	7.141245	0.250000	0.250000	0.000000
+2	8.246000	0.000000	0.250000	-0.250000
+2	8.246000	0.000000	0.250000	-0.250000
+2	8.985870	0.250000	0.250000	0.000000
+2	9.219308	0.250000	0.250000	0.000000
+2	9.219308	0.250000	0.250000	0.000000
+3	4.123000	-0.125000	-0.125000	0.000000
+3	4.123000	-0.125000	-0.125000	0.000000
+3	5.830803	-0.125000	-0.125000	0.000000
+3	5.830803	-0.166667	-0.125000	-0.041667
+3	5.830803	-0.125000	-0.125000	0.000000
+3	5.830803	-0.125000	-0.125000	0.000000
+3	5.830803	-0.166667	-0.125000	-0.041667
+3	5.830803	-0.125000	-0.125000	0.000000
+4	4.123000	0.083333	0.062500	0.020833
+4	5.830803	0.000000	0.062500	-0.062500
+4	5.830803	0.083333	0.062500	0.020833
+4	5.830803	0.166667	0.062500	0.104167
+4	5.830803	0.000000	0.062500	-0.062500
+4	5.830803	0.125000	0.062500	0.062500
+4	5.830803	0.000000	0.062500	-0.062500
+4	5.830803	0.000000	0.062500	-0.062500
+4	5.830803	0.083333	0.062500	0.020833
+4	5.830803	0.166667	0.062500	0.104167
+4	5.830803	0.125000	0.062500	0.062500
+4	5.830803	0.125000	0.062500	0.062500
+4	5.830803	0.000000	0.062500	-0.062500
+Objective_function= -34.117766
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/bestsqs.out b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/bestsqs.out
new file mode 100644
index 0000000..65105d6
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/bestsqs.out
@@ -0,0 +1,38 @@
+4.123000 0.000000 0.000000
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+3.000000 1.000000 1.000000
+-1.000000 -3.000000 1.000000
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+1.500000 -1.500000 0.500000 a_A
+-0.500000 -1.500000 -0.500000 a_A
+2.500000 0.500000 0.500000 a_B
+0.500000 -0.500000 -0.500000 a_A
+-0.500000 -2.500000 0.500000 a_B
+1.500000 0.500000 -0.500000 a_B
+0.500000 -1.500000 0.500000 a_A
+1.500000 0.500000 -1.500000 a_A
+-0.500000 0.500000 -2.500000 a_A
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+-0.500000 -1.500000 -1.500000 a_B
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+-0.000000 0.000000 -2.000000 b_B
+1.000000 1.000000 -2.000000 b_A
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/clusters.out b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/clusters.out
new file mode 100644
index 0000000..6d3c73c
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/clusters.out
@@ -0,0 +1,238 @@
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diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/job.in b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/job.in
new file mode 100755
index 0000000..dfdbf7a
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=12:00:00
+#SBATCH -p maint-batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/rndstr.in b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/rndstr.in
new file mode 100644
index 0000000..04d6e5d
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/rndstr.in
@@ -0,0 +1,9 @@
+
+4.123 4.123 4.123 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.5 0.5 0.5 a_A=0.75,a_B=0.25
+
+0 0 0 b_A=0.75,b_B=0.25
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/rndstrgrp.out b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/rndstrgrp.out
new file mode 100644
index 0000000..0f99e00
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/rndstrgrp.out
@@ -0,0 +1,10 @@
+4.123000 0.000000 0.000000
+0.000000 4.123000 0.000000
+0.000000 0.000000 4.123000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.500000 0.500000 0.500000 Cs_A=0.750000,Cs_B=0.250000
+
+0.000000 0.000000 0.000000 Cl_A=0.750000,Cl_B=0.250000
diff --git a/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/sqsparam.in b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/sqsparam.in
new file mode 100644
index 0000000..6730e4c
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/sqsparam.in
@@ -0,0 +1 @@
+10 0.5 1 10
diff --git a/data/sqsdb/CSCL_B2/sqsgen.in b/data/sqsdb/CSCL_B2/sqsgen.in
new file mode 100644
index 0000000..5273099
--- /dev/null
+++ b/data/sqsdb/CSCL_B2/sqsgen.in
@@ -0,0 +1,9 @@
+level=0         a=1  		b=1
+level=1         a=0.5,0.5	b=1
+level=1         a=1  		b=0.5,0.5
+level=2         a=0.75,0.25	b=1
+level=2         a=1  		b=0.75,0.25
+level=3         a=0.5,0.5	b=0.5,0.5
+level=4         a=0.75,0.25	b=0.5,0.5
+level=4         a=0.5,0.5	b=0.75,0.25
+level=4         a=0.75,0.25	b=0.75,0.25
diff --git a/data/sqsdb/CUPRITE_C3/rndstr.skel b/data/sqsdb/CUPRITE_C3/rndstr.skel
new file mode 100644
index 0000000..dad25dd
--- /dev/null
+++ b/data/sqsdb/CUPRITE_C3/rndstr.skel
@@ -0,0 +1,13 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.25 0.25 0.25 b
+0.75 0.75 0.25 b
+0.75 0.25 0.75 b
+0.25 0.75 0.75 b
+
+0 0 0 a
+0.5 0.5 0.5 a
diff --git a/data/sqsdb/CUPRITE_C3/rndstr.skel.sspp b/data/sqsdb/CUPRITE_C3/rndstr.skel.sspp
new file mode 100644
index 0000000..8890a3a
--- /dev/null
+++ b/data/sqsdb/CUPRITE_C3/rndstr.skel.sspp
@@ -0,0 +1,13 @@
+#const a=1;
+{a} {a} {a} {90} {90} {90}
+1 0 0
+0 1 0
+0 0 1
+#const b="b";
+{1/4} {1/4} {1/4} {b}
+{3/4} {3/4} {1/4} {b}
+{3/4} {1/4} {3/4} {b}
+{1/4} {3/4} {3/4} {b}
+#const a="a";
+{0} {0} {0} {a}
+{1/2} {1/2} {1/2} {a}
diff --git a/data/sqsdb/CUPRITE_C3/sqsdb_lev=0_a=1_b=1/bestsqs.out b/data/sqsdb/CUPRITE_C3/sqsdb_lev=0_a=1_b=1/bestsqs.out
new file mode 100644
index 0000000..857077c
--- /dev/null
+++ b/data/sqsdb/CUPRITE_C3/sqsdb_lev=0_a=1_b=1/bestsqs.out
@@ -0,0 +1,12 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.250000 0.250000 0.250000 b_A
+0.750000 0.750000 0.250000 b_A
+0.750000 0.250000 0.750000 b_A
+0.250000 0.750000 0.750000 b_A
+0.000000 0.000000 0.000000 a_A
+0.500000 0.500000 0.500000 a_A
diff --git a/data/sqsdb/CUPRITE_C3/sqsdb_lev=0_a=1_b=1/rndstr.in b/data/sqsdb/CUPRITE_C3/sqsdb_lev=0_a=1_b=1/rndstr.in
new file mode 100644
index 0000000..4f80bb1
--- /dev/null
+++ b/data/sqsdb/CUPRITE_C3/sqsdb_lev=0_a=1_b=1/rndstr.in
@@ -0,0 +1,13 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.25 0.25 0.25 b_A=1
+0.75 0.75 0.25 b_A=1
+0.75 0.25 0.75 b_A=1
+0.25 0.75 0.75 b_A=1
+
+0 0 0 a_A=1
+0.5 0.5 0.5 a_A=1
diff --git a/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=0.5,0.5_b=1/bestcorr.out b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=0.5,0.5_b=1/bestcorr.out
new file mode 100644
index 0000000..1c20f6c
--- /dev/null
+++ b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=0.5,0.5_b=1/bestcorr.out
@@ -0,0 +1,26 @@
+2	0.866025	0.000000	0.000000	0.000000
+2	0.866025	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.658312	0.000000	0.000000	0.000000
+2	1.658312	0.000000	0.000000	0.000000
+2	1.732051	0.000000	0.000000	0.000000
+2	2.000000	-0.333333	0.000000	-0.333333
+3	1.000000	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+4	1.000000	0.000000	0.000000	0.000000
+4	1.414214	0.000000	0.000000	0.000000
+4	1.414214	0.000000	0.000000	0.000000
+4	1.414214	0.000000	0.000000	0.000000
+4	1.414214	0.333333	0.000000	0.333333
+4	1.414214	0.000000	0.000000	0.000000
+4	1.414214	0.000000	0.000000	0.000000
+4	1.414214	-1.000000	0.000000	-1.000000
+4	1.414214	0.000000	0.000000	0.000000
+4	1.414214	0.000000	0.000000	0.000000
+4	1.414214	-1.000000	0.000000	-1.000000
+Objective_function= -6.118462
diff --git a/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=0.5,0.5_b=1/bestsqs.out b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=0.5,0.5_b=1/bestsqs.out
new file mode 100644
index 0000000..a9fd33c
--- /dev/null
+++ b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=0.5,0.5_b=1/bestsqs.out
@@ -0,0 +1,54 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+-1.000000 1.000000 -1.000000
+1.000000 -1.000000 -1.000000
+-2.000000 -2.000000 0.000000
+-1.000000 -2.000000 -1.000000 a_A
+-2.000000 -1.000000 -1.000000 a_B
+-1.000000 -1.000000 -1.000000 a_B
+-0.000000 -1.000000 -1.000000 a_A
+-1.000000 -0.000000 -1.000000 a_B
+-2.000000 -2.000000 -1.000000 a_B
+-1.000000 -1.000000 -2.000000 a_A
+-2.000000 -2.000000 -2.000000 a_A
+-1.500000 -0.500000 -1.500000 a_B
+-0.500000 -1.500000 -1.500000 a_B
+-0.500000 -0.500000 -0.500000 a_B
+-2.500000 -1.500000 -1.500000 a_A
+-1.500000 -2.500000 -1.500000 a_A
+-1.500000 -1.500000 -0.500000 a_A
+-0.500000 -0.500000 -1.500000 a_B
+-1.500000 -1.500000 -1.500000 a_A
+-0.750000 -1.750000 -0.750000 b_A
+-1.750000 -0.750000 -0.750000 b_A
+-0.750000 -0.750000 -0.750000 b_A
+0.250000 -0.750000 -0.750000 b_A
+-0.750000 0.250000 -0.750000 b_A
+-1.750000 -1.750000 -0.750000 b_A
+-0.750000 -0.750000 -1.750000 b_A
+-1.750000 -1.750000 -1.750000 b_A
+-0.250000 -1.250000 -0.750000 b_A
+-1.250000 -0.250000 -0.750000 b_A
+-0.250000 -0.250000 -0.750000 b_A
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+-1.250000 -0.750000 -1.250000 b_A
+-0.250000 -1.750000 -1.250000 b_A
+-1.250000 0.250000 -1.250000 b_A
+-2.250000 -1.750000 -1.250000 b_A
+-1.250000 -2.750000 -1.250000 b_A
+-2.250000 -0.750000 -1.250000 b_A
+-0.250000 -0.750000 -1.250000 b_A
+-1.250000 -1.750000 -1.250000 b_A
+-1.750000 -0.250000 -1.250000 b_A
+-0.750000 -1.250000 -1.250000 b_A
+0.250000 -1.250000 -1.250000 b_A
+-2.750000 -1.250000 -1.250000 b_A
+-1.750000 -2.250000 -1.250000 b_A
+-0.750000 -2.250000 -1.250000 b_A
+-0.750000 -0.250000 -1.250000 b_A
+-1.750000 -1.250000 -1.250000 b_A
diff --git a/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=0.5,0.5_b=1/clusters.out b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=0.5,0.5_b=1/clusters.out
new file mode 100644
index 0000000..1ec661a
--- /dev/null
+++ b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=0.5,0.5_b=1/clusters.out
@@ -0,0 +1,178 @@
+4
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+8
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+
+8
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+
+8
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+4
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+-0.50000 0.50000 0.50000 0 0
+-0.50000 0.50000 -0.50000 0 0
+-0.50000 1.50000 0.50000 0 0
+
+2
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+4
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+-0.50000 0.50000 -0.50000 0 0
+-0.50000 1.50000 0.50000 0 0
+
diff --git a/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=0.5,0.5_b=1/go b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=0.5,0.5_b=1/go
new file mode 100755
index 0000000..7b4e4bc
--- /dev/null
+++ b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=0.5,0.5_b=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2 -3=1.6 -4=1.5 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=0.5,0.5_b=1/job.in b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=0.5,0.5_b=1/job.in
new file mode 100755
index 0000000..74dc631
--- /dev/null
+++ b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=0.5,0.5_b=1/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J C3_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=0.5,0.5_b=1/rndstr.in b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=0.5,0.5_b=1/rndstr.in
new file mode 100644
index 0000000..77357a4
--- /dev/null
+++ b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=0.5,0.5_b=1/rndstr.in
@@ -0,0 +1,13 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.25 0.25 0.25 b_A=1
+0.75 0.75 0.25 b_A=1
+0.75 0.25 0.75 b_A=1
+0.25 0.75 0.75 b_A=1
+
+0 0 0 a_A=0.5,a_B=0.5
+0.5 0.5 0.5 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=0.5,0.5_b=1/rndstrgrp.out b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=0.5,0.5_b=1/rndstrgrp.out
new file mode 100644
index 0000000..245e7ae
--- /dev/null
+++ b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=0.5,0.5_b=1/rndstrgrp.out
@@ -0,0 +1,14 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+-0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
+0.500000 0.500000 0.500000 a_A=0.500000,a_B=0.500000
+
+0.250000 0.250000 0.250000 b_A=1.000000
+0.750000 0.750000 0.250000 b_A=1.000000
+0.750000 0.250000 0.750000 b_A=1.000000
+0.250000 0.750000 0.750000 b_A=1.000000
diff --git a/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=1_b=0.5,0.5/bestcorr.out b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=1_b=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..64bc8fa
--- /dev/null
+++ b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=1_b=0.5,0.5/bestcorr.out
@@ -0,0 +1,18 @@
+2	0.707107	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.224745	0.000000	0.000000	0.000000
+2	1.224745	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.581139	0.000000	0.000000	0.000000
+2	1.581139	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	1.000000	0.000000	0.000000	0.000000
+4	1.000000	-0.333333	0.000000	-0.333333
+4	1.000000	0.000000	0.000000	0.000000
+Objective_function= -7.034192
diff --git a/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=1_b=0.5,0.5/bestsqs.out b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=1_b=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..843d13f
--- /dev/null
+++ b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=1_b=0.5,0.5/bestsqs.out
@@ -0,0 +1,54 @@
+1.000000 0.000000 0.000000
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+-2.000000 -1.000000 1.000000
+2.000000 -1.000000 1.000000
+0.000000 1.000000 1.000000
+-1.750000 -0.750000 1.250000 b_B
+-0.750000 -0.750000 1.250000 b_A
+0.250000 -0.750000 1.250000 b_A
+1.250000 -0.750000 1.250000 b_B
+-0.750000 0.250000 1.250000 b_B
+0.250000 0.250000 1.250000 b_B
+-0.750000 -0.750000 2.250000 b_A
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+-1.750000 -0.250000 1.750000 b_B
+-0.750000 -0.250000 1.750000 b_B
+0.250000 -0.250000 1.750000 b_A
+1.250000 -0.250000 1.750000 b_A
+-0.750000 -0.250000 0.750000 b_B
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+-0.750000 -1.250000 1.750000 b_A
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+-0.250000 -0.750000 2.750000 b_A
+-1.250000 0.250000 1.750000 b_B
+-0.250000 0.250000 1.750000 b_B
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+-0.250000 0.250000 0.750000 b_A
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+-0.250000 0.750000 1.250000 b_B
+-1.250000 -0.250000 2.250000 b_B
+-0.250000 -0.250000 2.250000 b_A
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+-1.250000 -0.250000 1.250000 b_A
+-0.250000 -0.250000 1.250000 b_B
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+-0.250000 -1.250000 2.250000 b_A
+0.000000 -1.000000 3.000000 a_A
+-1.000000 0.000000 2.000000 a_A
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+-0.000000 0.000000 1.000000 a_A
+-1.000000 -1.000000 2.000000 a_A
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+-1.500000 -0.500000 1.500000 a_A
+-0.500000 -0.500000 1.500000 a_A
+0.500000 -0.500000 1.500000 a_A
+1.500000 -0.500000 1.500000 a_A
+-0.500000 0.500000 1.500000 a_A
+0.500000 0.500000 1.500000 a_A
+-0.500000 -0.500000 2.500000 a_A
+0.500000 -0.500000 2.500000 a_A
diff --git a/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=1_b=0.5,0.5/clusters.out b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=1_b=0.5,0.5/clusters.out
new file mode 100644
index 0000000..5ff5abf
--- /dev/null
+++ b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=1_b=0.5,0.5/clusters.out
@@ -0,0 +1,115 @@
+12
+0.70711
+2
+0.75000 0.75000 0.25000 0 0
+0.25000 0.75000 -0.25000 0 0
+
+12
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+12
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+
+24
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+
+24
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+
+12
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+
+12
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+2
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+
+24
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+24
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+24
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+8
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+3
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+48
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+24
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+1.25000 0.75000 0.75000 0 0
+
diff --git a/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=1_b=0.5,0.5/go b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=1_b=0.5,0.5/go
new file mode 100755
index 0000000..ae1f56d
--- /dev/null
+++ b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=1_b=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.7 -3=1 -4=1 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=1_b=0.5,0.5/job.in b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=1_b=0.5,0.5/job.in
new file mode 100755
index 0000000..74dc631
--- /dev/null
+++ b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=1_b=0.5,0.5/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J C3_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=1_b=0.5,0.5/rndstr.in b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=1_b=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..ca8e1a2
--- /dev/null
+++ b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=1_b=0.5,0.5/rndstr.in
@@ -0,0 +1,13 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.25 0.25 0.25 b_A=0.5,b_B=0.5
+0.75 0.75 0.25 b_A=0.5,b_B=0.5
+0.75 0.25 0.75 b_A=0.5,b_B=0.5
+0.25 0.75 0.75 b_A=0.5,b_B=0.5
+
+0 0 0 a_A=1
+0.5 0.5 0.5 a_A=1
diff --git a/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=1_b=0.5,0.5/rndstrgrp.out b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=1_b=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..764ccf7
--- /dev/null
+++ b/data/sqsdb/CUPRITE_C3/sqsdb_lev=1_a=1_b=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,14 @@
+1.000000 0.000000 0.000000
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+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.250000 0.250000 0.250000 b_A=0.500000,b_B=0.500000
+0.250000 -0.250000 -0.250000 b_A=0.500000,b_B=0.500000
+-0.250000 0.250000 -0.250000 b_A=0.500000,b_B=0.500000
+-0.250000 -0.250000 0.250000 b_A=0.500000,b_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=1.000000
+0.500000 0.500000 0.500000 a_A=1.000000
diff --git a/data/sqsdb/CUPRITE_C3/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/bestcorr.out b/data/sqsdb/CUPRITE_C3/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..b8ec1ae
--- /dev/null
+++ b/data/sqsdb/CUPRITE_C3/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/bestcorr.out
@@ -0,0 +1,25 @@
+2	0.433013	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.829156	0.000000	0.000000	0.000000
+2	0.866025	0.000000	0.000000	0.000000
+2	0.866025	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.166667	0.000000	0.166667
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.829156	0.000000	0.000000	0.000000
+3	0.829156	0.000000	0.000000	0.000000
+3	0.829156	0.000000	0.000000	0.000000
+3	0.866025	0.000000	0.000000	0.000000
+3	0.866025	0.166667	0.000000	0.166667
+3	0.866025	0.083333	0.000000	0.083333
+4	0.707107	-0.333333	0.000000	-0.333333
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	-1.000000	0.000000	-1.000000
+4	0.829156	0.000000	0.000000	0.000000
+4	0.829156	0.000000	0.000000	0.000000
+4	0.829156	0.000000	0.000000	0.000000
+4	0.829156	-0.166667	0.000000	-0.166667
+Objective_function= -556.535354
diff --git a/data/sqsdb/CUPRITE_C3/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/bestsqs.out b/data/sqsdb/CUPRITE_C3/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..c674029
--- /dev/null
+++ b/data/sqsdb/CUPRITE_C3/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/bestsqs.out
@@ -0,0 +1,54 @@
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+-4.000000 0.000000 0.000000
+-2.750000 -0.750000 0.250000 b_A
+-1.750000 -0.750000 0.250000 b_A
+-0.750000 -0.750000 0.250000 b_B
+-3.750000 -0.750000 0.250000 b_A
+-2.750000 -1.750000 0.250000 b_A
+-1.750000 -1.750000 0.250000 b_B
+-0.750000 -1.750000 0.250000 b_B
+-3.750000 -1.750000 0.250000 b_B
+-2.750000 -1.250000 -0.250000 b_A
+-1.750000 -1.250000 -0.250000 b_A
+-0.750000 -1.250000 -0.250000 b_B
+-3.750000 -1.250000 -0.250000 b_A
+-2.750000 -1.250000 0.750000 b_A
+-1.750000 -1.250000 0.750000 b_B
+-0.750000 -1.250000 0.750000 b_B
+-3.750000 -1.250000 0.750000 b_B
+-3.250000 -0.750000 -0.250000 b_B
+-2.250000 -0.750000 -0.250000 b_B
+-1.250000 -0.750000 -0.250000 b_B
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+-2.250000 -1.750000 -0.250000 b_A
+-1.250000 -1.750000 -0.250000 b_B
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+-3.250000 -1.250000 -0.750000 b_A
+-2.250000 -1.250000 -0.750000 b_B
+-1.250000 -1.250000 -0.750000 b_A
+-0.250000 -1.250000 -0.750000 b_B
+-3.000000 -1.000000 0.000000 a_B
+-2.000000 -1.000000 0.000000 a_A
+-1.000000 -1.000000 0.000000 a_B
+-4.000000 -1.000000 0.000000 a_A
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+-1.000000 -2.000000 0.000000 a_B
+-4.000000 -2.000000 0.000000 a_A
+-2.500000 -1.500000 -0.500000 a_B
+-1.500000 -1.500000 -0.500000 a_B
+-0.500000 -1.500000 -0.500000 a_B
+-3.500000 -1.500000 -0.500000 a_A
+-2.500000 -1.500000 0.500000 a_A
+-1.500000 -1.500000 0.500000 a_B
+-0.500000 -1.500000 0.500000 a_A
+-3.500000 -1.500000 0.500000 a_A
diff --git a/data/sqsdb/CUPRITE_C3/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/clusters.out b/data/sqsdb/CUPRITE_C3/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/clusters.out
new file mode 100644
index 0000000..acb1d57
--- /dev/null
+++ b/data/sqsdb/CUPRITE_C3/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/clusters.out
@@ -0,0 +1,167 @@
+8
+0.43301
+2
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+
+12
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+
+12
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+24
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+4
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+6
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+8
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+
+48
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+
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+6
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+
+8
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+4
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+1.00000 -0.00000 1.00000 0 0
+1.25000 0.25000 1.25000 0 0
+0.75000 -0.25000 1.25000 0 0
+
+2
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+4
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+
+8
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+
+24
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+
+24
+0.82916
+4
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+0.25000 1.25000 1.25000 0 0
+
+24
+0.82916
+4
+1.00000 1.00000 1.00000 0 0
+0.75000 0.75000 1.25000 0 0
+0.75000 1.25000 1.75000 0 0
+0.25000 1.25000 1.25000 0 0
+
diff --git a/data/sqsdb/CUPRITE_C3/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/go b/data/sqsdb/CUPRITE_C3/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/go
new file mode 100755
index 0000000..565c120
--- /dev/null
+++ b/data/sqsdb/CUPRITE_C3/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1 -3=0.9 -4=0.83 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/CUPRITE_C3/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/job.in b/data/sqsdb/CUPRITE_C3/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/job.in
new file mode 100755
index 0000000..9b8dc66
--- /dev/null
+++ b/data/sqsdb/CUPRITE_C3/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J C3_lv2
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/CUPRITE_C3/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/rndstr.in b/data/sqsdb/CUPRITE_C3/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..a257702
--- /dev/null
+++ b/data/sqsdb/CUPRITE_C3/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/rndstr.in
@@ -0,0 +1,13 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.25 0.25 0.25 b_A=0.5,b_B=0.5
+0.75 0.75 0.25 b_A=0.5,b_B=0.5
+0.75 0.25 0.75 b_A=0.5,b_B=0.5
+0.25 0.75 0.75 b_A=0.5,b_B=0.5
+
+0 0 0 a_A=0.5,a_B=0.5
+0.5 0.5 0.5 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/CUPRITE_C3/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/rndstrgrp.out b/data/sqsdb/CUPRITE_C3/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..f35218f
--- /dev/null
+++ b/data/sqsdb/CUPRITE_C3/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,14 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.250000 0.250000 0.250000 b_A=0.500000,b_B=0.500000
+0.250000 -0.250000 -0.250000 b_A=0.500000,b_B=0.500000
+-0.250000 0.250000 -0.250000 b_A=0.500000,b_B=0.500000
+-0.250000 -0.250000 0.250000 b_A=0.500000,b_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
+0.500000 0.500000 0.500000 a_A=0.500000,a_B=0.500000
diff --git a/data/sqsdb/CUPRITE_C3/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/sqsparam.in b/data/sqsdb/CUPRITE_C3/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..47a2996
--- /dev/null
+++ b/data/sqsdb/CUPRITE_C3/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+3 10 4 8
diff --git a/data/sqsdb/CUPRITE_C3/sqsgen.in b/data/sqsdb/CUPRITE_C3/sqsgen.in
new file mode 100644
index 0000000..08cd589
--- /dev/null
+++ b/data/sqsdb/CUPRITE_C3/sqsgen.in
@@ -0,0 +1,4 @@
+level=0 a=1         b=1
+level=1 a=0.5,0.5   b=1
+level=1 a=1         b=0.5,0.5
+level=2 a=0.5,0.5   b=0.5,0.5
diff --git a/data/sqsdb/CUPT_B22/rndstr.skel b/data/sqsdb/CUPT_B22/rndstr.skel
new file mode 100644
index 0000000..8a4415f
--- /dev/null
+++ b/data/sqsdb/CUPT_B22/rndstr.skel
@@ -0,0 +1,9 @@
+
+1 1 1.633 90 90 120
+ 0.666667 0.333333 0.333333
+-0.333333 0.333333 0.333333
+-0.333333 -0.666667 0.333333
+
+0 0 0.5 b
+
+0 0 0 a
diff --git a/data/sqsdb/CUPT_B22/rndstr.skel.sspp b/data/sqsdb/CUPT_B22/rndstr.skel.sspp
new file mode 100644
index 0000000..f2817ab
--- /dev/null
+++ b/data/sqsdb/CUPT_B22/rndstr.skel.sspp
@@ -0,0 +1,9 @@
+#const a=1; c=1.633;
+{a} {a} {c} {90} {90} {120}
+ 0.666667  0.333333 0.333333
+-0.333333  0.333333 0.333333
+-0.333333 -0.666667 0.333333
+#const b="b";
+{0} {0} {1/2} {b}
+#const a="a";
+{0} {0} {0} {a}
diff --git a/data/sqsdb/CUPT_B22/sqsdb_lev=0_a=1_b=1/bestsqs.out b/data/sqsdb/CUPT_B22/sqsdb_lev=0_a=1_b=1/bestsqs.out
new file mode 100644
index 0000000..7f0ede5
--- /dev/null
+++ b/data/sqsdb/CUPT_B22/sqsdb_lev=0_a=1_b=1/bestsqs.out
@@ -0,0 +1,8 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.633000
+0.666667 0.333333 0.333333
+-0.333333 0.333333 0.333333
+-0.333333 -0.666667 0.333333
+-0.000000 0.000000 0.500000 b_A
+0.000000 0.000000 0.000000 a_A
diff --git a/data/sqsdb/CUPT_B22/sqsdb_lev=0_a=1_b=1/rndstr.in b/data/sqsdb/CUPT_B22/sqsdb_lev=0_a=1_b=1/rndstr.in
new file mode 100644
index 0000000..02fdf81
--- /dev/null
+++ b/data/sqsdb/CUPT_B22/sqsdb_lev=0_a=1_b=1/rndstr.in
@@ -0,0 +1,9 @@
+
+1 1 1.633 90 90 120
+ 0.666667 0.333333 0.333333
+-0.333333 0.333333 0.333333
+-0.333333 -0.666667 0.333333
+
+0 0 0.5 b_A=1
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=0.5,0.5_b=1/bestcorr.out b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=0.5,0.5_b=1/bestcorr.out
new file mode 100644
index 0000000..7d8d03f
--- /dev/null
+++ b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=0.5,0.5_b=1/bestcorr.out
@@ -0,0 +1,22 @@
+2	0.793486	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.232292	0.000000	0.000000	0.000000
+2	1.276566	0.000000	0.000000	0.000000
+2	1.586995	0.000000	0.000000	0.000000
+2	1.621607	0.000000	0.000000	0.000000
+2	1.633000	0.000000	0.000000	0.000000
+2	1.732051	0.000000	0.000000	0.000000
+2	1.875781	0.000000	0.000000	0.000000
+2	1.914860	0.000000	0.000000	0.000000
+2	2.000000	1.000000	0.000000	1.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.232292	0.000000	0.000000	0.000000
+3	1.232292	0.000000	0.000000	0.000000
+3	1.276566	0.000000	0.000000	0.000000
+3	1.276566	0.000000	0.000000	0.000000
+4	1.000000	0.000000	0.000000	0.000000
+4	1.232292	-0.333333	0.000000	-0.333333
+4	1.232292	0.000000	0.000000	0.000000
+4	1.232292	0.000000	0.000000	0.000000
+Objective_function= -6.510726
diff --git a/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=0.5,0.5_b=1/bestsqs.out b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=0.5,0.5_b=1/bestsqs.out
new file mode 100644
index 0000000..2259ea4
--- /dev/null
+++ b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=0.5,0.5_b=1/bestsqs.out
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.633000
+-2.000000 -1.000000 0.000000
+-0.000000 1.000000 0.000000
+0.666664 0.333336 -2.666664
+0.333331 0.666669 -2.333331 a_A
+-0.666669 0.666669 -2.333331 a_B
+-0.000002 1.000002 -1.999998 a_B
+-1.000002 0.000002 -1.999998 a_B
+-0.333335 0.333335 -1.666665 a_A
+-1.666668 -0.333332 -1.333332 a_A
+-1.333335 0.333335 -1.666665 a_B
+-0.666668 0.666668 -1.333332 a_B
+-0.000001 1.000001 -0.999999 a_A
+-1.000001 0.000001 -0.999999 a_B
+-0.333334 0.333334 -0.666666 a_A
+-1.333334 0.333334 -0.666666 a_A
+-0.666667 0.666667 -0.333333 a_A
+-1.333336 0.333336 -2.666664 a_A
+-1.666667 -0.333333 -0.333333 a_B
+-0.333336 0.333336 -2.666664 a_B
+0.333331 0.666669 -1.833331 b_A
+-0.666669 0.666669 -1.833331 b_A
+-0.000002 1.000002 -1.499998 b_A
+-1.000002 0.000002 -1.499998 b_A
+-0.333335 0.333335 -1.166665 b_A
+-1.666668 -0.333332 -0.833332 b_A
+-1.333335 0.333335 -1.166665 b_A
+-0.666668 0.666668 -0.833332 b_A
+-0.000001 1.000001 -0.499999 b_A
+-1.000001 0.000001 -0.499999 b_A
+-0.333334 0.333334 -0.166666 b_A
+-1.333334 0.333334 -0.166666 b_A
+-0.000003 1.000003 -2.499997 b_A
+-1.333336 0.333336 -2.166664 b_A
+-1.000003 0.000003 -2.499997 b_A
+-0.333336 0.333336 -2.166664 b_A
diff --git a/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=0.5,0.5_b=1/clusters.out b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=0.5,0.5_b=1/clusters.out
new file mode 100644
index 0000000..ac308ba
--- /dev/null
+++ b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=0.5,0.5_b=1/clusters.out
@@ -0,0 +1,140 @@
+3
+0.79349
+2
+0.00000 -0.00000 1.00000 0 0
+-0.33333 0.33333 1.33333 0 0
+
+3
+1.00000
+2
+0.00000 -0.00000 1.00000 0 0
+0.00000 1.00000 1.00000 0 0
+
+3
+1.23228
+2
+0.00000 -0.00000 1.00000 0 0
+0.66667 0.33333 0.33333 0 0
+
+3
+1.27657
+2
+0.00000 -0.00000 1.00000 0 0
+1.33333 0.66667 0.66667 0 0
+
+3
+1.58699
+2
+0.00000 -0.00000 1.00000 0 0
+0.66667 -0.66667 0.33333 0 0
+
+6
+1.62161
+2
+0.00000 -0.00000 1.00000 0 0
+-0.33333 1.33333 1.33333 0 0
+
+1
+1.63300
+2
+0.00000 -0.00000 1.00000 0 0
+0.00000 0.00000 0.00000 0 0
+
+3
+1.73205
+2
+0.00000 -0.00000 1.00000 0 0
+1.00000 2.00000 1.00000 0 0
+
+6
+1.87577
+2
+0.00000 -0.00000 1.00000 0 0
+-0.33333 -1.66667 0.33333 0 0
+
+6
+1.91486
+2
+0.00000 -0.00000 1.00000 0 0
+1.00000 0.00000 0.00000 0 0
+
+3
+2.00000
+2
+0.00000 -0.00000 1.00000 0 0
+0.00000 2.00000 1.00000 0 0
+
+6
+1.00000
+3
+0.00000 -0.00000 1.00000 0 0
+-0.33333 0.33333 1.33333 0 0
+0.00000 1.00000 1.00000 0 0
+
+2
+1.00000
+3
+0.00000 -0.00000 1.00000 0 0
+1.00000 1.00000 1.00000 0 0
+0.00000 1.00000 1.00000 0 0
+
+6
+1.23228
+3
+0.00000 -0.00000 1.00000 0 0
+0.33333 -0.33333 0.66667 0 0
+0.66667 0.33333 0.33333 0 0
+
+6
+1.23228
+3
+0.00000 -0.00000 1.00000 0 0
+1.00000 -0.00000 1.00000 0 0
+0.66667 0.33333 0.33333 0 0
+
+12
+1.27657
+3
+0.00000 -0.00000 1.00000 0 0
+0.33333 -0.33333 0.66667 0 0
+1.33333 0.66667 0.66667 0 0
+
+6
+1.27657
+3
+0.00000 -0.00000 1.00000 0 0
+0.66667 0.33333 1.33333 0 0
+1.33333 0.66667 0.66667 0 0
+
+2
+1.00000
+4
+0.00000 -0.00000 1.00000 0 0
+0.33333 0.66667 0.66667 0 0
+1.00000 1.00000 1.00000 0 0
+0.00000 1.00000 1.00000 0 0
+
+3
+1.23228
+4
+0.00000 -0.00000 1.00000 0 0
+0.33333 0.66667 0.66667 0 0
+0.33333 -0.33333 0.66667 0 0
+0.66667 0.33333 0.33333 0 0
+
+6
+1.23228
+4
+0.00000 -0.00000 1.00000 0 0
+0.33333 -0.33333 0.66667 0 0
+1.00000 -0.00000 1.00000 0 0
+0.66667 0.33333 0.33333 0 0
+
+2
+1.23228
+4
+0.00000 -0.00000 1.00000 0 0
+1.00000 1.00000 1.00000 0 0
+1.00000 -0.00000 1.00000 0 0
+0.66667 0.33333 0.33333 0 0
+
diff --git a/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=0.5,0.5_b=1/go b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=0.5,0.5_b=1/go
new file mode 100755
index 0000000..050e53d
--- /dev/null
+++ b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=0.5,0.5_b=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2 -3=1.5 -4=1.24 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=0.5,0.5_b=1/job.in b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=0.5,0.5_b=1/job.in
new file mode 100755
index 0000000..fef5ab5
--- /dev/null
+++ b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=0.5,0.5_b=1/job.in
@@ -0,0 +1,10 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J B22_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=0.5,0.5_b=1/rndstr.in b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=0.5,0.5_b=1/rndstr.in
new file mode 100644
index 0000000..0e57b84
--- /dev/null
+++ b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=0.5,0.5_b=1/rndstr.in
@@ -0,0 +1,9 @@
+
+1 1 1.633 90 90 120
+ 0.666667 0.333333 0.333333
+-0.333333 0.333333 0.333333
+-0.333333 -0.666667 0.333333
+
+0 0 0.5 b_A=1
+
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=0.5,0.5_b=1/rndstrgrp.out b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=0.5,0.5_b=1/rndstrgrp.out
new file mode 100644
index 0000000..652a6f2
--- /dev/null
+++ b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=0.5,0.5_b=1/rndstrgrp.out
@@ -0,0 +1,10 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.633000
+0.666667 0.333333 0.333333
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+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
+
+0.000000 0.000000 0.500000 b_A=1.000000
diff --git a/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=1_b=0.5,0.5/bestcorr.out b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=1_b=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..7d8d03f
--- /dev/null
+++ b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=1_b=0.5,0.5/bestcorr.out
@@ -0,0 +1,22 @@
+2	0.793486	0.000000	0.000000	0.000000
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+4	1.232292	0.000000	0.000000	0.000000
+4	1.232292	0.000000	0.000000	0.000000
+Objective_function= -6.510726
diff --git a/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=1_b=0.5,0.5/bestsqs.out b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=1_b=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..e70e403
--- /dev/null
+++ b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=1_b=0.5,0.5/bestsqs.out
@@ -0,0 +1,38 @@
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diff --git a/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=1_b=0.5,0.5/clusters.out b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=1_b=0.5,0.5/clusters.out
new file mode 100644
index 0000000..81ecc91
--- /dev/null
+++ b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=1_b=0.5,0.5/clusters.out
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diff --git a/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=1_b=0.5,0.5/go b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=1_b=0.5,0.5/go
new file mode 100755
index 0000000..050e53d
--- /dev/null
+++ b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=1_b=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2 -3=1.5 -4=1.24 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=1_b=0.5,0.5/job.in b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=1_b=0.5,0.5/job.in
new file mode 100755
index 0000000..fef5ab5
--- /dev/null
+++ b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=1_b=0.5,0.5/job.in
@@ -0,0 +1,10 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J B22_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=1_b=0.5,0.5/rndstr.in b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=1_b=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..10b48f6
--- /dev/null
+++ b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=1_b=0.5,0.5/rndstr.in
@@ -0,0 +1,9 @@
+
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+
+0 0 0 a_A=1
diff --git a/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=1_b=0.5,0.5/rndstrgrp.out b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=1_b=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..1df9194
--- /dev/null
+++ b/data/sqsdb/CUPT_B22/sqsdb_lev=1_a=1_b=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,10 @@
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diff --git a/data/sqsdb/CUPT_B22/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/bestcorr.out b/data/sqsdb/CUPT_B22/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..cedd714
--- /dev/null
+++ b/data/sqsdb/CUPT_B22/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/bestcorr.out
@@ -0,0 +1,39 @@
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+4	1.000000	0.500000	0.000000	0.500000
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+Objective_function= -177.754430
diff --git a/data/sqsdb/CUPT_B22/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/bestsqs.out b/data/sqsdb/CUPT_B22/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..8675c8f
--- /dev/null
+++ b/data/sqsdb/CUPT_B22/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/bestsqs.out
@@ -0,0 +1,38 @@
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diff --git a/data/sqsdb/CUPT_B22/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/clusters.out b/data/sqsdb/CUPT_B22/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/clusters.out
new file mode 100644
index 0000000..4659d72
--- /dev/null
+++ b/data/sqsdb/CUPT_B22/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/clusters.out
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+
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+
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+
diff --git a/data/sqsdb/CUPT_B22/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/go b/data/sqsdb/CUPT_B22/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/go
new file mode 100755
index 0000000..1714550
--- /dev/null
+++ b/data/sqsdb/CUPT_B22/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.5 -3=1.2 -4=1 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/CUPT_B22/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/job.in b/data/sqsdb/CUPT_B22/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/job.in
new file mode 100755
index 0000000..8bc14fa
--- /dev/null
+++ b/data/sqsdb/CUPT_B22/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/job.in
@@ -0,0 +1,10 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J B22_lv2
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/CUPT_B22/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/rndstr.in b/data/sqsdb/CUPT_B22/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..a88bead
--- /dev/null
+++ b/data/sqsdb/CUPT_B22/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/rndstr.in
@@ -0,0 +1,9 @@
+
+1 1 1.633 90 90 120
+ 0.666667 0.333333 0.333333
+-0.333333 0.333333 0.333333
+-0.333333 -0.666667 0.333333
+
+0 0 0.5 b_A=0.5,b_B=0.5
+
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/CUPT_B22/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/rndstrgrp.out b/data/sqsdb/CUPT_B22/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..d8f692c
--- /dev/null
+++ b/data/sqsdb/CUPT_B22/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,10 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.633000
+0.666667 0.333333 0.333333
+-0.333333 0.333333 0.333333
+-0.333333 -0.666667 0.333333
+
+-0.000000 -0.000000 0.500000 b_A=0.500000,b_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
diff --git a/data/sqsdb/CUPT_B22/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/sqsparam.in b/data/sqsdb/CUPT_B22/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..a90cc8b
--- /dev/null
+++ b/data/sqsdb/CUPT_B22/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+1 10 0 3
diff --git a/data/sqsdb/CUPT_B22/sqsgen.in b/data/sqsdb/CUPT_B22/sqsgen.in
new file mode 100644
index 0000000..08cd589
--- /dev/null
+++ b/data/sqsdb/CUPT_B22/sqsgen.in
@@ -0,0 +1,4 @@
+level=0 a=1         b=1
+level=1 a=0.5,0.5   b=1
+level=1 a=1         b=0.5,0.5
+level=2 a=0.5,0.5   b=0.5,0.5
diff --git a/data/sqsdb/CUPT_L11/equiv.in b/data/sqsdb/CUPT_L11/equiv.in
new file mode 100644
index 0000000..efc73ad
--- /dev/null
+++ b/data/sqsdb/CUPT_L11/equiv.in
@@ -0,0 +1 @@
+a=b
diff --git a/data/sqsdb/CUPT_L11/parentlat.in b/data/sqsdb/CUPT_L11/parentlat.in
new file mode 100644
index 0000000..3fd5b88
--- /dev/null
+++ b/data/sqsdb/CUPT_L11/parentlat.in
@@ -0,0 +1 @@
+FCC_A1/sqs_lev=0_a_
diff --git a/data/sqsdb/CUPT_L11/rndstr.skel b/data/sqsdb/CUPT_L11/rndstr.skel
new file mode 100644
index 0000000..a09fa48
--- /dev/null
+++ b/data/sqsdb/CUPT_L11/rndstr.skel
@@ -0,0 +1,9 @@
+
+0.707107 0.707107 3.4641 90 90 120
+ 0.666667 0.333333 0.333333
+-0.333333 0.333333 0.333333
+-0.333333 -0.666667 0.333333
+
+0 0 0.5 b
+
+0 0 0 a
diff --git a/data/sqsdb/CUPT_L11/rndstr.skel.sspp b/data/sqsdb/CUPT_L11/rndstr.skel.sspp
new file mode 100644
index 0000000..43d4905
--- /dev/null
+++ b/data/sqsdb/CUPT_L11/rndstr.skel.sspp
@@ -0,0 +1,9 @@
+#const a=sqrt(2)/2; c=2.*sqrt(3.);
+{a} {a} {c} {90} {90} {120}
+ 0.666667  0.333333 0.333333
+-0.333333  0.333333 0.333333
+-0.333333 -0.666667 0.333333
+#const B="b";
+{0} {0} {1/2} {B}
+#const A="a";
+{0} {0} {0} {A}
diff --git a/data/sqsdb/CUPT_L11/sqsdb_lev=0_a=1_b=1/bestsqs.out b/data/sqsdb/CUPT_L11/sqsdb_lev=0_a=1_b=1/bestsqs.out
new file mode 100644
index 0000000..2fff453
--- /dev/null
+++ b/data/sqsdb/CUPT_L11/sqsdb_lev=0_a=1_b=1/bestsqs.out
@@ -0,0 +1,8 @@
+0.707107 0.000000 0.000000
+-0.353553 0.612373 0.000000
+0.000000 0.000000 3.464100
+0.666667 0.333333 0.333333
+-0.333333 0.333333 0.333333
+-0.333333 -0.666667 0.333333
+0.000000 -0.000000 0.500000 b_A
+0.000000 0.000000 0.000000 a_A
diff --git a/data/sqsdb/CUPT_L11/sqsdb_lev=0_a=1_b=1/rndstr.in b/data/sqsdb/CUPT_L11/sqsdb_lev=0_a=1_b=1/rndstr.in
new file mode 100644
index 0000000..647060a
--- /dev/null
+++ b/data/sqsdb/CUPT_L11/sqsdb_lev=0_a=1_b=1/rndstr.in
@@ -0,0 +1,9 @@
+
+0.707107 0.707107 3.4641 90 90 120
+ 0.666667 0.333333 0.333333
+-0.333333 0.333333 0.333333
+-0.333333 -0.666667 0.333333
+
+0 0 0.5 b_A=1
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=0.5,0.5_b=1/bestcorr.out b/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=0.5,0.5_b=1/bestcorr.out
new file mode 100644
index 0000000..990d06b
--- /dev/null
+++ b/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=0.5,0.5_b=1/bestcorr.out
@@ -0,0 +1,42 @@
+2	0.707107	0.000000	0.000000	0.000000
+2	1.224732	0.000000	0.000000	0.000000
+2	1.224745	0.000000	0.000000	0.000000
+2	1.414203	0.000000	0.000000	0.000000
+2	1.414214	-0.166667	0.000000	-0.166667
+2	1.581128	0.083333	0.000000	0.083333
+2	1.870819	0.083333	0.000000	0.083333
+2	1.870829	-0.166667	0.000000	-0.166667
+2	1.999990	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	1.224732	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.414203	0.000000	0.000000	0.000000
+3	1.414203	0.000000	0.000000	0.000000
+3	1.414203	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.581128	0.000000	0.000000	0.000000
+3	1.581128	0.000000	0.000000	0.000000
+3	1.581128	0.000000	0.000000	0.000000
+3	1.581128	0.000000	0.000000	0.000000
+3	1.581128	0.000000	0.000000	0.000000
+3	1.581128	0.000000	0.000000	0.000000
+3	1.581128	0.000000	0.000000	0.000000
+4	1.224732	0.000000	0.000000	0.000000
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	0.000000	0.000000	0.000000
+4	1.414203	0.000000	0.000000	0.000000
+4	1.414203	0.000000	0.000000	0.000000
+4	1.414203	-0.333333	0.000000	-0.333333
+4	1.414203	-0.166667	0.000000	-0.166667
+4	1.414203	0.000000	0.000000	0.000000
+4	1.414203	0.000000	0.000000	0.000000
+4	1.414203	0.000000	0.000000	0.000000
+4	1.414214	0.000000	0.000000	0.000000
+4	1.414214	0.166667	0.000000	0.166667
+4	1.414214	0.000000	0.000000	0.000000
+4	1.414214	-0.166667	0.000000	-0.166667
+4	1.414214	-0.166667	0.000000	-0.166667
+Objective_function= -9.202474
diff --git a/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=0.5,0.5_b=1/bestsqs.out b/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=0.5,0.5_b=1/bestsqs.out
new file mode 100644
index 0000000..1334f00
--- /dev/null
+++ b/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=0.5,0.5_b=1/bestsqs.out
@@ -0,0 +1,38 @@
+0.707107 0.000000 0.000000
+-0.353553 0.612373 0.000000
+0.000000 0.000000 3.464100
+-1.333333 0.333333 0.333333
+0.666667 -1.666667 0.333333
+4.000000 4.000000 0.000000
+-0.333334 0.333332 0.333334 a_A
+0.666666 0.333332 0.333334 a_A
+0.333333 -0.333335 0.666667 a_A
+2.666666 3.333332 0.333334 a_B
+0.666666 -0.666668 0.333334 a_B
+3.666666 3.333332 0.333334 a_B
+3.333333 2.666665 0.666667 a_B
+1.666666 2.333332 0.333334 a_B
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+2.666666 2.333332 0.333334 a_B
+2.333333 1.666665 0.666667 a_B
+0.666666 1.333332 0.333334 a_B
+2.666666 1.333332 0.333334 a_A
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+1.333333 0.666667 0.166667 b_A
+0.333333 0.666667 0.166667 b_A
diff --git a/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=0.5,0.5_b=1/clusters.out b/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=0.5,0.5_b=1/clusters.out
new file mode 100644
index 0000000..5c333d0
--- /dev/null
+++ b/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=0.5,0.5_b=1/clusters.out
@@ -0,0 +1,293 @@
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diff --git a/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=0.5,0.5_b=1/go b/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=0.5,0.5_b=1/go
new file mode 100644
index 0000000..d0f5a13
--- /dev/null
+++ b/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=0.5,0.5_b=1/go
@@ -0,0 +1,5 @@
+mcsqs.exe -2=2.05 -3=1.6 -4=1.5
+mcsqs.exe -n=32 -wd=2 -wn=0.75 -wr=2
+
+cat ../sqsdb_lev\=1_a\=1_b\=0.5\,0.5/bestsqs.out | cellcvrt.exe  -sh=0,0,0.5  -wi | sed -e 's/b_/c_/g' -e 's/a_/b_/g' | sed 's/c_/a_/g' > bestsqs.out
+cp ../sqsdb_lev\=1_a\=1_b\=0.5\,0.5/bestcorr.out .
diff --git a/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=0.5,0.5_b=1/rndstr.in b/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=0.5,0.5_b=1/rndstr.in
new file mode 100644
index 0000000..3f98f97
--- /dev/null
+++ b/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=0.5,0.5_b=1/rndstr.in
@@ -0,0 +1,9 @@
+
+0.707107 0.707107 3.4641 90 90 120
+ 0.666667 0.333333 0.333333
+-0.333333 0.333333 0.333333
+-0.333333 -0.666667 0.333333
+
+0 0 0.5 b_A=1
+
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=0.5,0.5_b=1/rndstrgrp.out b/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=0.5,0.5_b=1/rndstrgrp.out
new file mode 100644
index 0000000..3ff8cd0
--- /dev/null
+++ b/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=0.5,0.5_b=1/rndstrgrp.out
@@ -0,0 +1,10 @@
+0.707107 0.000000 0.000000
+-0.353553 0.612373 0.000000
+0.000000 0.000000 3.464100
+0.666667 0.333333 0.333333
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+-0.333333 -0.666667 0.333333
+
+0.000000 0.000002 0.000000 a_A=0.500000,a_B=0.500000
+
+0.000000 -0.000000 0.500000 b_A=1.000000
diff --git a/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=1_b=0.5,0.5/bestcorr.out b/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=1_b=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..fd114dd
--- /dev/null
+++ b/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=1_b=0.5,0.5/bestcorr.out
@@ -0,0 +1,42 @@
+2	0.707107	0.000000	0.000000	0.000000
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+2	1.414214	-0.166667	0.000000	-0.166667
+2	1.581128	0.083333	0.000000	0.083333
+2	1.870819	0.083333	0.000000	0.083333
+2	1.870829	-0.166667	0.000000	-0.166667
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+4	1.224745	0.000000	0.000000	0.000000
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+4	1.414203	-0.333333	0.000000	-0.333333
+4	1.414203	-0.166667	0.000000	-0.166667
+4	1.414203	0.000000	0.000000	0.000000
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+4	1.414214	0.166667	0.000000	0.166667
+4	1.414214	-0.166667	0.000000	-0.166667
+4	1.414214	0.000000	0.000000	0.000000
+4	1.414214	-0.166667	0.000000	-0.166667
+Objective_function= -9.202474
diff --git a/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=1_b=0.5,0.5/bestsqs.out b/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=1_b=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..3e17130
--- /dev/null
+++ b/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=1_b=0.5,0.5/bestsqs.out
@@ -0,0 +1,38 @@
+0.707107 0.000000 0.000000
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diff --git a/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=1_b=0.5,0.5/clusters.out b/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=1_b=0.5,0.5/clusters.out
new file mode 100644
index 0000000..4fa8758
--- /dev/null
+++ b/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=1_b=0.5,0.5/clusters.out
@@ -0,0 +1,293 @@
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diff --git a/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=1_b=0.5,0.5/go b/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=1_b=0.5,0.5/go
new file mode 100644
index 0000000..991c7f3
--- /dev/null
+++ b/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=1_b=0.5,0.5/go
@@ -0,0 +1,2 @@
+mcsqs.exe -2=2.05 -3=1.6 -4=1.5
+mcsqs.exe -n=32 -wd=2 -wn=0.75 -wr=2
diff --git a/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=1_b=0.5,0.5/rndstr.in b/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=1_b=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..9480c2a
--- /dev/null
+++ b/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=1_b=0.5,0.5/rndstr.in
@@ -0,0 +1,9 @@
+
+0.707107 0.707107 3.4641 90 90 120
+ 0.666667 0.333333 0.333333
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+-0.333333 -0.666667 0.333333
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+0 0 0.5 b_A=0.5,b_B=0.5
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=1_b=0.5,0.5/rndstrgrp.out b/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=1_b=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..b18af48
--- /dev/null
+++ b/data/sqsdb/CUPT_L11/sqsdb_lev=1_a=1_b=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,10 @@
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+
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diff --git a/data/sqsdb/CUPT_L11/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/bestcorr.out b/data/sqsdb/CUPT_L11/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..606602e
--- /dev/null
+++ b/data/sqsdb/CUPT_L11/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/bestcorr.out
@@ -0,0 +1,29 @@
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diff --git a/data/sqsdb/CUPT_L11/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/bestsqs.out b/data/sqsdb/CUPT_L11/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..4a41298
--- /dev/null
+++ b/data/sqsdb/CUPT_L11/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/bestsqs.out
@@ -0,0 +1,38 @@
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new file mode 100644
index 0000000..c12b38a
--- /dev/null
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diff --git a/data/sqsdb/DIAMOND_A4/sqsdb_lev=1_c=0.5,0.5/go b/data/sqsdb/DIAMOND_A4/sqsdb_lev=1_c=0.5,0.5/go
new file mode 100644
index 0000000..5b1da30
--- /dev/null
+++ b/data/sqsdb/DIAMOND_A4/sqsdb_lev=1_c=0.5,0.5/go
@@ -0,0 +1,4 @@
+corrdump -nop -noe -2=6.0 -3=4.15 -4=4.15 -ro -l=rndstr.in  -clus ; getclus
+
+
+
diff --git a/data/sqsdb/DIAMOND_A4/sqsdb_lev=1_c=0.5,0.5/job.in b/data/sqsdb/DIAMOND_A4/sqsdb_lev=1_c=0.5,0.5/job.in
new file mode 100755
index 0000000..4641d56
--- /dev/null
+++ b/data/sqsdb/DIAMOND_A4/sqsdb_lev=1_c=0.5,0.5/job.in
@@ -0,0 +1,13 @@
+#!/bin/bash
+#SBATCH --time=12:00:00
+#SBATCH -p maint-batch
+##SBATCH --qos=avandewa-condo
+#SBATCH --nodes=1
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs_lev_1_diamond
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/DIAMOND_A4/sqsdb_lev=1_c=0.5,0.5/rndstr.in b/data/sqsdb/DIAMOND_A4/sqsdb_lev=1_c=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..c42947e
--- /dev/null
+++ b/data/sqsdb/DIAMOND_A4/sqsdb_lev=1_c=0.5,0.5/rndstr.in
@@ -0,0 +1,8 @@
+
+3.567 3.567 3.567 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0 0 0 c_A=0.5,c_B=0.5
+0.75 0.25 0.75 c_A=0.5,c_B=0.5
diff --git a/data/sqsdb/DIAMOND_A4/sqsdb_lev=1_c=0.5,0.5/sqsparam.in b/data/sqsdb/DIAMOND_A4/sqsdb_lev=1_c=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..a285f3b
--- /dev/null
+++ b/data/sqsdb/DIAMOND_A4/sqsdb_lev=1_c=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+10 0.75 1 10
diff --git a/data/sqsdb/DIAMOND_A4/sqsdb_lev=2_c=0.75,0.25/bestcorr.out b/data/sqsdb/DIAMOND_A4/sqsdb_lev=2_c=0.75,0.25/bestcorr.out
new file mode 100644
index 0000000..e23d8b1
--- /dev/null
+++ b/data/sqsdb/DIAMOND_A4/sqsdb_lev=2_c=0.75,0.25/bestcorr.out
@@ -0,0 +1,58 @@
+2	1.544556	0.250000	0.250000	0.000000
+2	2.522250	0.250000	0.250000	0.000000
+2	2.957600	0.250000	0.250000	0.000000
+2	3.567000	0.250000	0.250000	0.000000
+2	3.887048	0.250000	0.250000	0.000000
+2	4.368665	0.250000	0.250000	0.000000
+2	4.633669	0.250000	0.250000	0.000000
+2	4.633669	0.250000	0.250000	0.000000
+2	5.044500	0.000000	0.250000	-0.250000
+2	5.275664	0.250000	0.250000	0.000000
+2	5.639922	0.208333	0.250000	-0.041667
+2	5.847596	0.250000	0.250000	0.000000
+3	2.522250	-0.166667	-0.125000	-0.041667
+3	2.522250	-0.125000	-0.125000	0.000000
+3	2.522250	-0.125000	-0.125000	0.000000
+3	2.957600	-0.135417	-0.125000	-0.010417
+3	2.957600	-0.104167	-0.125000	0.020833
+3	2.957600	-0.125000	-0.125000	0.000000
+3	3.567000	-0.125000	-0.125000	0.000000
+3	3.567000	-0.125000	-0.125000	0.000000
+3	3.887048	-0.104167	-0.125000	0.020833
+3	3.887048	-0.145833	-0.125000	-0.020833
+3	3.887048	-0.093750	-0.125000	0.031250
+3	3.887048	-0.125000	-0.125000	0.000000
+4	2.522250	0.000000	0.062500	-0.062500
+4	2.522250	0.125000	0.062500	0.062500
+4	2.522250	0.000000	0.062500	-0.062500
+4	2.957600	0.104167	0.062500	0.041667
+4	2.957600	0.041667	0.062500	-0.020833
+4	2.957600	0.104167	0.062500	0.041667
+4	2.957600	0.020833	0.062500	-0.041667
+4	2.957600	0.083333	0.062500	0.020833
+4	2.957600	0.062500	0.062500	0.000000
+4	2.957600	0.083333	0.062500	0.020833
+4	2.957600	0.104167	0.062500	0.041667
+4	3.567000	0.125000	0.062500	0.062500
+4	3.567000	0.052083	0.062500	-0.010417
+4	3.567000	0.093750	0.062500	0.031250
+4	3.567000	0.083333	0.062500	0.020833
+4	3.567000	0.000000	0.062500	-0.062500
+4	3.567000	0.104167	0.062500	0.041667
+4	3.887048	0.041667	0.062500	-0.020833
+4	3.887048	0.020833	0.062500	-0.041667
+4	3.887048	0.093750	0.062500	0.031250
+4	3.887048	0.062500	0.062500	0.000000
+4	3.887048	0.083333	0.062500	0.020833
+4	3.887048	0.000000	0.062500	-0.062500
+4	3.887048	0.041667	0.062500	-0.020833
+4	3.887048	0.020833	0.062500	-0.041667
+4	3.887048	0.041667	0.062500	-0.020833
+4	3.887048	0.041667	0.062500	-0.020833
+4	3.887048	0.052083	0.062500	-0.010417
+4	3.887048	0.020833	0.062500	-0.041667
+4	3.887048	0.041667	0.062500	-0.020833
+4	3.887048	0.062500	0.062500	0.000000
+4	3.887048	0.010417	0.062500	-0.052083
+4	3.887048	0.062500	0.062500	0.000000
+Objective_function= -54.069144
diff --git a/data/sqsdb/DIAMOND_A4/sqsdb_lev=2_c=0.75,0.25/bestsqs.out b/data/sqsdb/DIAMOND_A4/sqsdb_lev=2_c=0.75,0.25/bestsqs.out
new file mode 100644
index 0000000..534e036
--- /dev/null
+++ b/data/sqsdb/DIAMOND_A4/sqsdb_lev=2_c=0.75,0.25/bestsqs.out
@@ -0,0 +1,38 @@
+3.567000 0.000000 0.000000
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+-2.000000 -1.000000 -1.000000
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+-2.250000 0.750000 0.250000 c_A
diff --git a/data/sqsdb/DIAMOND_A4/sqsdb_lev=2_c=0.75,0.25/clusters.out b/data/sqsdb/DIAMOND_A4/sqsdb_lev=2_c=0.75,0.25/clusters.out
new file mode 100644
index 0000000..4721463
--- /dev/null
+++ b/data/sqsdb/DIAMOND_A4/sqsdb_lev=2_c=0.75,0.25/clusters.out
@@ -0,0 +1,420 @@
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+
diff --git a/data/sqsdb/DIAMOND_A4/sqsdb_lev=2_c=0.75,0.25/go b/data/sqsdb/DIAMOND_A4/sqsdb_lev=2_c=0.75,0.25/go
new file mode 100644
index 0000000..5b1da30
--- /dev/null
+++ b/data/sqsdb/DIAMOND_A4/sqsdb_lev=2_c=0.75,0.25/go
@@ -0,0 +1,4 @@
+corrdump -nop -noe -2=6.0 -3=4.15 -4=4.15 -ro -l=rndstr.in  -clus ; getclus
+
+
+
diff --git a/data/sqsdb/DIAMOND_A4/sqsdb_lev=2_c=0.75,0.25/job.in b/data/sqsdb/DIAMOND_A4/sqsdb_lev=2_c=0.75,0.25/job.in
new file mode 100755
index 0000000..0e0bf9f
--- /dev/null
+++ b/data/sqsdb/DIAMOND_A4/sqsdb_lev=2_c=0.75,0.25/job.in
@@ -0,0 +1,13 @@
+#!/bin/bash
+#SBATCH --time=12:00:00
+#SBATCH -p maint-batch
+##SBATCH --qos=avandewa-condo
+#SBATCH --nodes=1
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs_lev_2_diamond
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/DIAMOND_A4/sqsdb_lev=2_c=0.75,0.25/rndstr.in b/data/sqsdb/DIAMOND_A4/sqsdb_lev=2_c=0.75,0.25/rndstr.in
new file mode 100644
index 0000000..8fbab3d
--- /dev/null
+++ b/data/sqsdb/DIAMOND_A4/sqsdb_lev=2_c=0.75,0.25/rndstr.in
@@ -0,0 +1,8 @@
+
+3.567 3.567 3.567 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0 0 0 c_A=0.75,c_B=0.25
+0.75 0.25 0.75 c_A=0.75,c_B=0.25
diff --git a/data/sqsdb/DIAMOND_A4/sqsdb_lev=2_c=0.75,0.25/sqsparam.in b/data/sqsdb/DIAMOND_A4/sqsdb_lev=2_c=0.75,0.25/sqsparam.in
new file mode 100644
index 0000000..a285f3b
--- /dev/null
+++ b/data/sqsdb/DIAMOND_A4/sqsdb_lev=2_c=0.75,0.25/sqsparam.in
@@ -0,0 +1 @@
+10 0.75 1 10
diff --git a/data/sqsdb/DIAMOND_A4/sqsdb_lev=3_c=0.33333,0.33333,0.33333/bestcorr.out b/data/sqsdb/DIAMOND_A4/sqsdb_lev=3_c=0.33333,0.33333,0.33333/bestcorr.out
new file mode 100644
index 0000000..5c490d4
--- /dev/null
+++ b/data/sqsdb/DIAMOND_A4/sqsdb_lev=3_c=0.33333,0.33333,0.33333/bestcorr.out
@@ -0,0 +1,38 @@
+2	1.544556	0.007812	0.000000	0.007812
+2	1.544556	0.000000	-0.000000	0.000000
+2	1.544556	0.007812	0.000000	0.007812
+2	2.522250	-0.000000	0.000000	-0.000000
+2	2.522250	0.000000	-0.000000	0.000000
+2	2.522250	-0.020833	0.000000	-0.020833
+2	2.957600	0.007812	0.000000	0.007812
+2	2.957600	0.004511	-0.000000	0.004511
+2	2.957600	-0.007812	0.000000	-0.007812
+2	3.567000	-0.000000	0.000000	-0.000000
+2	3.567000	0.009021	-0.000000	0.009021
+2	3.567000	-0.031250	0.000000	-0.031250
+2	3.887048	-0.000000	0.000000	-0.000000
+2	3.887048	-0.000000	-0.000000	-0.000000
+2	3.887048	-0.010417	0.000000	-0.010417
+2	4.368665	-0.039062	0.000000	-0.039062
+2	4.368665	-0.022553	-0.000000	-0.022553
+2	4.368665	0.022553	-0.000000	0.022553
+2	4.368665	-0.013021	0.000000	-0.013021
+2	4.633669	-0.039062	0.000000	-0.039062
+2	4.633669	0.000000	-0.000000	0.000000
+2	4.633669	-0.007812	0.000000	-0.007812
+2	4.633669	0.007812	0.000000	0.007812
+2	4.633669	-0.027063	-0.000000	-0.027063
+2	4.633669	0.007813	0.000000	0.007813
+2	5.044500	0.015625	0.000000	0.015625
+2	5.044500	-0.004511	-0.000000	-0.004511
+2	5.044500	-0.052083	0.000000	-0.052083
+2	5.275664	-0.019531	0.000000	-0.019531
+2	5.275664	0.009021	-0.000000	0.009021
+2	5.275664	0.006510	0.000000	0.006510
+2	5.639922	-0.042969	0.000000	-0.042969
+2	5.639922	-0.029319	-0.000000	-0.029319
+2	5.639922	-0.003906	0.000000	-0.003906
+2	5.847596	0.007812	0.000000	0.007812
+2	5.847596	-0.004511	-0.000000	-0.004511
+2	5.847596	0.023437	0.000000	0.023437
+Objective_function= -9.990318
diff --git a/data/sqsdb/DIAMOND_A4/sqsdb_lev=3_c=0.33333,0.33333,0.33333/bestsqs.out b/data/sqsdb/DIAMOND_A4/sqsdb_lev=3_c=0.33333,0.33333,0.33333/bestsqs.out
new file mode 100644
index 0000000..f864afa
--- /dev/null
+++ b/data/sqsdb/DIAMOND_A4/sqsdb_lev=3_c=0.33333,0.33333,0.33333/bestsqs.out
@@ -0,0 +1,54 @@
+3.567000 0.000000 0.000000
+0.000000 3.567000 0.000000
+0.000000 0.000000 3.567000
+-2.000000 -1.500000 -0.500000
+1.000000 0.500000 1.500000
+-1.000000 1.500000 0.500000
+-1.000000 0.500000 1.500000 c_A
+-2.000000 0.500000 0.500000 c_B
+-1.500000 -0.500000 -0.000000 c_A
+-1.500000 -0.000000 0.500000 c_C
+-1.500000 0.500000 1.000000 c_B
+-1.000000 -0.500000 0.500000 c_C
+-1.000000 -0.000000 1.000000 c_A
+-0.500000 -0.500000 1.000000 c_A
+-1.500000 1.000000 0.500000 c_C
+-0.000000 0.500000 1.500000 c_B
+-1.000000 0.500000 0.500000 c_C
+-1.000000 1.000000 1.000000 c_C
+-0.500000 -0.000000 0.500000 c_B
+-0.500000 0.500000 1.000000 c_B
+-0.500000 1.000000 1.500000 c_C
+0.000000 -0.000000 1.000000 c_A
+-2.500000 -0.500000 0.000000 c_A
+-2.500000 0.000000 0.500000 c_B
+-2.000000 0.500000 1.500000 c_C
+-2.000000 -1.000000 0.000000 c_A
+-2.000000 -0.500000 0.500000 c_B
+-2.000000 -0.000000 1.000000 c_B
+-1.500000 -1.000000 0.500000 c_B
+-1.500000 -0.500000 1.000000 c_C
+-1.250000 0.250000 0.750000 c_A
+-1.250000 0.750000 1.250000 c_C
+-0.750000 -0.250000 0.750000 c_B
+-0.750000 0.250000 1.250000 c_A
+-1.750000 0.250000 0.250000 c_A
+-0.250000 -0.250000 1.250000 c_B
+-1.250000 -0.250000 0.250000 c_C
+-1.750000 0.750000 0.750000 c_C
+-0.750000 1.250000 1.250000 c_C
+-0.250000 0.250000 0.750000 c_C
+-0.250000 0.750000 1.250000 c_C
+-0.250000 1.250000 1.750000 c_C
+0.250000 0.250000 1.250000 c_B
+-0.750000 0.250000 0.250000 c_B
+-0.750000 0.750000 0.750000 c_A
+-1.250000 1.250000 0.750000 c_A
+-1.750000 -0.250000 0.750000 c_A
+-1.750000 0.250000 1.250000 c_A
+-2.250000 0.250000 0.750000 c_B
+-1.250000 -0.750000 0.750000 c_B
+-1.250000 -0.250000 1.250000 c_B
+-2.250000 -0.250000 0.250000 c_C
+-1.750000 -1.250000 -0.250000 c_A
+-1.750000 -0.750000 0.250000 c_A
diff --git a/data/sqsdb/DIAMOND_A4/sqsdb_lev=3_c=0.33333,0.33333,0.33333/clusters.out b/data/sqsdb/DIAMOND_A4/sqsdb_lev=3_c=0.33333,0.33333,0.33333/clusters.out
new file mode 100644
index 0000000..1e339e4
--- /dev/null
+++ b/data/sqsdb/DIAMOND_A4/sqsdb_lev=3_c=0.33333,0.33333,0.33333/clusters.out
@@ -0,0 +1,222 @@
+4
+1.54456
+2
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+
+8
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+
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+
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+
+24
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+
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+
+12
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+24
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+
+48
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+
+24
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+-1.25000 -0.25000 0.25000 1 1
+
+12
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+-0.25000 0.25000 1.75000 1 0
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+24
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+-0.25000 0.25000 1.75000 1 0
+
+12
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+2
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+-0.25000 0.25000 1.75000 1 1
+
diff --git a/data/sqsdb/DIAMOND_A4/sqsdb_lev=3_c=0.33333,0.33333,0.33333/go b/data/sqsdb/DIAMOND_A4/sqsdb_lev=3_c=0.33333,0.33333,0.33333/go
new file mode 100644
index 0000000..5bc9af6
--- /dev/null
+++ b/data/sqsdb/DIAMOND_A4/sqsdb_lev=3_c=0.33333,0.33333,0.33333/go
@@ -0,0 +1,4 @@
+corrdump -nop -noe -2=6.0 -3=2.15 -4=2.15 -ro -l=rndstr.in  -clus ; getclus
+
+
+
diff --git a/data/sqsdb/DIAMOND_A4/sqsdb_lev=3_c=0.33333,0.33333,0.33333/job.in b/data/sqsdb/DIAMOND_A4/sqsdb_lev=3_c=0.33333,0.33333,0.33333/job.in
new file mode 100755
index 0000000..6258521
--- /dev/null
+++ b/data/sqsdb/DIAMOND_A4/sqsdb_lev=3_c=0.33333,0.33333,0.33333/job.in
@@ -0,0 +1,13 @@
+#!/bin/bash
+#SBATCH --time=12:00:00
+#SBATCH -p maint-batch
+##SBATCH --qos=avandewa-condo
+#SBATCH --nodes=1
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs_lev_3_diamond
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/DIAMOND_A4/sqsdb_lev=3_c=0.33333,0.33333,0.33333/rndstr.in b/data/sqsdb/DIAMOND_A4/sqsdb_lev=3_c=0.33333,0.33333,0.33333/rndstr.in
new file mode 100644
index 0000000..12755c4
--- /dev/null
+++ b/data/sqsdb/DIAMOND_A4/sqsdb_lev=3_c=0.33333,0.33333,0.33333/rndstr.in
@@ -0,0 +1,8 @@
+
+3.567 3.567 3.567 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0 0 0 c_A=0.33333,c_B=0.33333,c_C=0.33333
+0.75 0.25 0.75 c_A=0.33333,c_B=0.33333,c_C=0.33333
diff --git a/data/sqsdb/DIAMOND_A4/sqsdb_lev=3_c=0.33333,0.33333,0.33333/sqsparam.in b/data/sqsdb/DIAMOND_A4/sqsdb_lev=3_c=0.33333,0.33333,0.33333/sqsparam.in
new file mode 100644
index 0000000..a285f3b
--- /dev/null
+++ b/data/sqsdb/DIAMOND_A4/sqsdb_lev=3_c=0.33333,0.33333,0.33333/sqsparam.in
@@ -0,0 +1 @@
+10 0.75 1 10
diff --git a/data/sqsdb/DIAMOND_A4/sqsdb_lev=4_c=0.5,0.25,0.25/bestcorr.out b/data/sqsdb/DIAMOND_A4/sqsdb_lev=4_c=0.5,0.25,0.25/bestcorr.out
new file mode 100644
index 0000000..b9f2395
--- /dev/null
+++ b/data/sqsdb/DIAMOND_A4/sqsdb_lev=4_c=0.5,0.25,0.25/bestcorr.out
@@ -0,0 +1,500 @@
+2	1.544556	0.062500	0.062500	0.000000
+2	1.544556	0.000000	0.000000	0.000000
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diff --git a/data/sqsdb/DIAMOND_A4/sqsdb_lev=4_c=0.5,0.25,0.25/bestsqs.out b/data/sqsdb/DIAMOND_A4/sqsdb_lev=4_c=0.5,0.25,0.25/bestsqs.out
new file mode 100644
index 0000000..bfd4926
--- /dev/null
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index 0000000..281e53c
--- /dev/null
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diff --git a/data/sqsdb/DIAMOND_A4/sqsdb_lev=4_c=0.5,0.25,0.25/go b/data/sqsdb/DIAMOND_A4/sqsdb_lev=4_c=0.5,0.25,0.25/go
new file mode 100644
index 0000000..5b1da30
--- /dev/null
+++ b/data/sqsdb/DIAMOND_A4/sqsdb_lev=4_c=0.5,0.25,0.25/go
@@ -0,0 +1,4 @@
+corrdump -nop -noe -2=6.0 -3=4.15 -4=4.15 -ro -l=rndstr.in  -clus ; getclus
+
+
+
diff --git a/data/sqsdb/DIAMOND_A4/sqsdb_lev=4_c=0.5,0.25,0.25/job.in b/data/sqsdb/DIAMOND_A4/sqsdb_lev=4_c=0.5,0.25,0.25/job.in
new file mode 100755
index 0000000..355facc
--- /dev/null
+++ b/data/sqsdb/DIAMOND_A4/sqsdb_lev=4_c=0.5,0.25,0.25/job.in
@@ -0,0 +1,13 @@
+#!/bin/bash
+#SBATCH --time=12:00:00
+#SBATCH -p maint-batch
+##SBATCH --qos=avandewa-condo
+#SBATCH --nodes=1
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs_lev_4_diamond
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/DIAMOND_A4/sqsdb_lev=4_c=0.5,0.25,0.25/rndstr.in b/data/sqsdb/DIAMOND_A4/sqsdb_lev=4_c=0.5,0.25,0.25/rndstr.in
new file mode 100644
index 0000000..4303f99
--- /dev/null
+++ b/data/sqsdb/DIAMOND_A4/sqsdb_lev=4_c=0.5,0.25,0.25/rndstr.in
@@ -0,0 +1,8 @@
+
+3.567 3.567 3.567 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0 0 0 c_A=0.5,c_B=0.25,c_C=0.25
+0.75 0.25 0.75 c_A=0.5,c_B=0.25,c_C=0.25
diff --git a/data/sqsdb/DIAMOND_A4/sqsdb_lev=4_c=0.5,0.25,0.25/sqsparam.in b/data/sqsdb/DIAMOND_A4/sqsdb_lev=4_c=0.5,0.25,0.25/sqsparam.in
new file mode 100644
index 0000000..a285f3b
--- /dev/null
+++ b/data/sqsdb/DIAMOND_A4/sqsdb_lev=4_c=0.5,0.25,0.25/sqsparam.in
@@ -0,0 +1 @@
+10 0.75 1 10
diff --git a/data/sqsdb/DIAMOND_A4/sqsgen.in b/data/sqsdb/DIAMOND_A4/sqsgen.in
new file mode 100644
index 0000000..049444c
--- /dev/null
+++ b/data/sqsdb/DIAMOND_A4/sqsgen.in
@@ -0,0 +1,5 @@
+level=0         c=1
+level=1         c=0.5,0.5
+level=2         c=0.75,0.25
+level=3		c=0.33333,0.33333,0.33333
+level=4         c=0.5,0.25,0.25
diff --git a/data/sqsdb/FCC_A1/coord.in b/data/sqsdb/FCC_A1/coord.in
new file mode 100644
index 0000000..48082f7
--- /dev/null
+++ b/data/sqsdb/FCC_A1/coord.in
@@ -0,0 +1 @@
+12
diff --git a/data/sqsdb/FCC_A1/rndstr.skel b/data/sqsdb/FCC_A1/rndstr.skel
new file mode 100644
index 0000000..aa31812
--- /dev/null
+++ b/data/sqsdb/FCC_A1/rndstr.skel
@@ -0,0 +1,5 @@
+1 1 1 90 90 90
+0   0.5 0.5
+0.5 0   0.5
+0.5 0.5 0
+0 0 0 a
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=0_a=1/bestsqs.out b/data/sqsdb/FCC_A1/sqsdb_lev=0_a=1/bestsqs.out
new file mode 100644
index 0000000..71d1d1e
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=0_a=1/bestsqs.out
@@ -0,0 +1,7 @@
+1.000000 0.000000 0.000000
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+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+0.000000 0.000000 0.000000 a_A
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=0_a=1/rndstr.in b/data/sqsdb/FCC_A1/sqsdb_lev=0_a=1/rndstr.in
new file mode 100644
index 0000000..b5e9ad8
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=0_a=1/rndstr.in
@@ -0,0 +1,5 @@
+1 1 1 90 90 90
+0   0.5 0.5
+0.5 0   0.5
+0.5 0.5 0
+0 0 0 a_A=1
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/bak/bestcorra.out b/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/bak/bestcorra.out
new file mode 100644
index 0000000..a652339
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/bak/bestcorra.out
@@ -0,0 +1,27 @@
+2	0.707107	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.224745	-0.010417	0.000000	-0.010417
+2	1.414214	0.062500	0.000000	0.062500
+2	1.581139	-0.062500	0.000000	-0.062500
+2	1.732051	0.093750	0.000000	0.093750
+2	1.870829	-0.020833	0.000000	-0.020833
+2	2.000000	-0.041667	0.000000	-0.041667
+2	2.121320	-0.010417	0.000000	-0.010417
+2	2.121320	-0.041667	0.000000	-0.041667
+2	2.236068	-0.041667	0.000000	-0.041667
+3	0.707107	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.224745	-0.010417	0.000000	-0.010417
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	-0.010417	0.000000	-0.010417
+3	1.224745	0.041667	0.000000	0.041667
+3	1.224745	0.031250	0.000000	0.031250
+3	1.414214	-0.010417	0.000000	-0.010417
+3	1.414214	0.020833	0.000000	0.020833
+3	1.414214	0.062500	0.000000	0.062500
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	1.000000	0.000000	0.000000	0.000000
+4	1.000000	0.000000	0.000000	0.000000
+Objective_function= -0.651828
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/bak/bestcorrb.out b/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/bak/bestcorrb.out
new file mode 100644
index 0000000..e21d0cc
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/bak/bestcorrb.out
@@ -0,0 +1,9 @@
+2	0.707107	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.224745	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.581139	0.000000	0.000000	0.000000
+2	1.732051	-0.125000	0.000000	-0.125000
+2	1.870829	0.000000	0.000000	0.000000
+2	2.000000	-0.125000	0.000000	-0.125000
+Objective_function= -17.070508
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/bak/bestsqsa.out b/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/bak/bestsqsa.out
new file mode 100644
index 0000000..5f93227
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/bak/bestsqsa.out
@@ -0,0 +1,38 @@
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+-1.000000 -0.000000 0.000000 a_A
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+-2.000000 3.500000 -3.500000 a_A
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+-1.000000 3.500000 -3.500000 a_A
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+-2.000000 3.000000 -3.000000 a_A
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/bak/bestsqsb.out b/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/bak/bestsqsb.out
new file mode 100644
index 0000000..31cc30f
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/bak/bestsqsb.out
@@ -0,0 +1,38 @@
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+3.000000 1.000000 1.000000 a_A
+3.000000 1.500000 1.500000 a_A
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/bestcorr.out b/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..36bfa08
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/bestcorr.out
@@ -0,0 +1,19 @@
+2	0.707107	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.224745	0.000000	0.000000	0.000000
+2	1.414214	-0.250000	0.000000	-0.250000
+2	1.581139	0.000000	0.000000	0.000000
+2	1.732051	-0.250000	0.000000	-0.250000
+2	1.870829	0.000000	0.000000	0.000000
+2	2.000000	0.666667	0.000000	0.666667
+3	0.707107	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	1.000000	0.000000	0.000000	0.000000
+4	1.000000	0.000000	0.000000	0.000000
+Objective_function= -12.975469
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/bestsqs.out b/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..067bda6
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/bestsqs.out
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+-2.000000 -1.000000 1.000000
+-2.000000 1.000000 -1.000000
+2.000000 -1.000000 -1.000000
+-1.000000 -1.000000 -1.000000 a_B
+-2.500000 -0.500000 -0.000000 a_B
+-0.000000 -1.500000 -0.500000 a_A
+-1.500000 -1.000000 0.500000 a_A
+-2.500000 -0.000000 -0.500000 a_A
+-2.000000 -0.500000 -0.500000 a_A
+-0.000000 -1.000000 -1.000000 a_B
+-1.500000 -1.000000 -0.500000 a_A
+-1.500000 -0.500000 0.000000 a_A
+-1.000000 -1.000000 0.000000 a_A
+-1.000000 -0.500000 -1.500000 a_B
+-0.500000 -1.500000 -0.000000 a_B
+-0.000000 -0.500000 -1.500000 a_B
+-1.500000 -0.500000 -1.000000 a_A
+-1.500000 0.000000 -0.500000 a_B
+-1.000000 -0.500000 -0.500000 a_B
+1.000000 -1.000000 -1.000000 a_A
+-0.500000 -1.000000 -0.500000 a_B
+-0.500000 -0.500000 0.000000 a_B
+-2.000000 0.000000 -1.000000 a_A
+-1.500000 0.500000 -1.000000 a_A
+-1.000000 0.000000 -1.000000 a_B
+-1.000000 -1.500000 -0.500000 a_B
+-0.500000 -0.500000 -1.000000 a_B
+-0.500000 0.000000 -0.500000 a_B
+0.000000 -0.500000 -0.500000 a_A
+-2.000000 -1.000000 -1.000000 a_B
+0.500000 -1.000000 -0.500000 a_B
+-0.500000 -0.000000 -1.500000 a_A
+-2.000000 -1.000000 0.000000 a_A
+0.500000 -0.500000 -1.000000 a_A
+-3.000000 -0.500000 -0.500000 a_A
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/clusters.out b/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/clusters.out
new file mode 100644
index 0000000..d8465d6
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/clusters.out
@@ -0,0 +1,130 @@
+1
+0.00000
+0
+
+1
+0.00000
+1
+1.00000 1.00000 1.00000 0 0
+
+6
+0.70711
+2
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+0.50000 1.00000 0.50000 0 0
+
+3
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+2
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+-0.00000 0.50000 1.50000 0 0
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+6
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+
+12
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+2
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+-0.50000 0.50000 1.00000 0 0
+
+4
+1.73205
+2
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+-0.00000 -0.00000 2.00000 0 0
+
+24
+1.87083
+2
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+-0.50000 -0.00000 1.50000 0 0
+
+3
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+-1.00000 1.00000 1.00000 0 0
+
+8
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+24
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+24
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+-0.00000 0.50000 1.50000 0 0
+
+8
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+3
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+-0.00000 0.50000 1.50000 0 0
+
+2
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+12
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+-0.00000 1.00000 1.00000 0 0
+
+3
+1.00000
+4
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+0.50000 1.50000 1.00000 0 0
+0.50000 0.50000 1.00000 0 0
+-0.00000 1.00000 1.00000 0 0
+
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/job.in b/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/job.in
new file mode 100755
index 0000000..3f1b6b4
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/rndstr.in b/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..df7158c
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/rndstr.in
@@ -0,0 +1,5 @@
+1 1 1 90 90 90
+0   0.5 0.5
+0.5 0   0.5
+0.5 0.5 0
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/rndstrgrp.out b/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..ac2e20d
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,8 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/sqsparam.in b/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..2deca7f
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=1_a=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+10 5
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=2_a=0.75,0.25/bestcorr.out b/data/sqsdb/FCC_A1/sqsdb_lev=2_a=0.75,0.25/bestcorr.out
new file mode 100644
index 0000000..beb2dc6
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=2_a=0.75,0.25/bestcorr.out
@@ -0,0 +1,19 @@
+2	0.707107	0.250000	0.250000	0.000000
+2	1.000000	0.250000	0.250000	0.000000
+2	1.224745	0.250000	0.250000	0.000000
+2	1.414214	0.270833	0.250000	0.020833
+2	1.581139	0.270833	0.250000	0.020833
+2	1.732051	0.187500	0.250000	-0.062500
+2	1.870829	0.218750	0.250000	-0.031250
+2	2.000000	0.125000	0.250000	-0.125000
+3	0.707107	-0.125000	-0.125000	0.000000
+3	1.000000	-0.125000	-0.125000	0.000000
+3	1.224745	-0.135417	-0.125000	-0.010417
+3	1.224745	-0.125000	-0.125000	0.000000
+3	1.224745	-0.093750	-0.125000	0.031250
+3	1.224745	-0.156250	-0.125000	-0.031250
+3	1.224745	-0.125000	-0.125000	0.000000
+4	0.707107	0.000000	0.062500	-0.062500
+4	1.000000	0.041667	0.062500	-0.020833
+4	1.000000	0.000000	0.062500	-0.062500
+Objective_function= -77.211787
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=2_a=0.75,0.25/bestsqs.out b/data/sqsdb/FCC_A1/sqsdb_lev=2_a=0.75,0.25/bestsqs.out
new file mode 100644
index 0000000..83a4490
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=2_a=0.75,0.25/bestsqs.out
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+-0.500000 -0.500000 -1.000000
+-1.000000 -0.000000 1.000000
+-1.000000 4.500000 -1.500000
+-1.500000 0.500000 -0.000000 a_A
+-1.000000 -0.000000 0.000000 a_B
+-1.000000 0.500000 0.500000 a_A
+-2.000000 4.000000 -2.000000 a_B
+-1.500000 1.000000 -0.500000 a_B
+-1.500000 1.500000 0.000000 a_A
+-1.000000 0.500000 -0.500000 a_A
+-1.000000 1.000000 0.000000 a_A
+-0.500000 -0.000000 -0.500000 a_A
+-0.500000 0.500000 0.000000 a_B
+-2.500000 4.000000 -1.500000 a_A
+-1.500000 1.500000 -1.000000 a_A
+-1.500000 2.000000 -0.500000 a_A
+-1.500000 2.500000 -0.000000 a_A
+-1.000000 1.000000 -1.000000 a_A
+-1.000000 1.500000 -0.500000 a_A
+-0.500000 1.000000 -0.500000 a_A
+-2.000000 3.000000 -1.000000 a_B
+-1.500000 2.500000 -1.000000 a_B
+-1.500000 3.000000 -0.500000 a_A
+-1.000000 1.500000 -1.500000 a_A
+-1.000000 2.000000 -1.000000 a_A
+-1.000000 2.500000 -0.500000 a_A
+-2.000000 3.500000 -1.500000 a_A
+-2.000000 4.000000 -1.000000 a_A
+-1.500000 3.000000 -1.500000 a_A
+-1.500000 3.500000 -1.000000 a_A
+-1.000000 2.500000 -1.500000 a_B
+-1.000000 3.000000 -1.000000 a_B
+-1.500000 3.500000 -2.000000 a_A
+-1.500000 4.000000 -1.500000 a_A
+-1.000000 3.500000 -1.500000 a_A
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=2_a=0.75,0.25/clusters.out b/data/sqsdb/FCC_A1/sqsdb_lev=2_a=0.75,0.25/clusters.out
new file mode 100644
index 0000000..5861dd0
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=2_a=0.75,0.25/clusters.out
@@ -0,0 +1,121 @@
+6
+0.70711
+2
+1.00000 1.00000 1.00000 0 0
+0.50000 1.00000 0.50000 0 0
+
+3
+1.00000
+2
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+-0.00000 1.00000 1.00000 0 0
+
+12
+1.22474
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+-0.00000 0.50000 1.50000 0 0
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+6
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+2
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+-0.00000 1.00000 2.00000 0 0
+
+12
+1.58114
+2
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+-0.50000 0.50000 1.00000 0 0
+
+4
+1.73205
+2
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+-0.00000 -0.00000 2.00000 0 0
+
+24
+1.87083
+2
+1.00000 1.00000 1.00000 0 0
+-0.50000 -0.00000 1.50000 0 0
+
+3
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+2
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+-1.00000 1.00000 1.00000 0 0
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+8
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+
+12
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+24
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+24
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+3
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+24
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+-0.00000 0.50000 1.50000 0 0
+
+24
+1.22474
+3
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+1.00000 -0.00000 1.00000 0 0
+-0.00000 0.50000 1.50000 0 0
+
+8
+1.22474
+3
+1.00000 1.00000 1.00000 0 0
+0.50000 -0.00000 0.50000 0 0
+-0.00000 0.50000 1.50000 0 0
+
+2
+0.70711
+4
+1.00000 1.00000 1.00000 0 0
+1.00000 0.50000 0.50000 0 0
+0.50000 1.00000 0.50000 0 0
+0.50000 0.50000 1.00000 0 0
+
+12
+1.00000
+4
+1.00000 1.00000 1.00000 0 0
+0.50000 1.00000 0.50000 0 0
+0.50000 0.50000 1.00000 0 0
+-0.00000 1.00000 1.00000 0 0
+
+3
+1.00000
+4
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+0.50000 1.50000 1.00000 0 0
+0.50000 0.50000 1.00000 0 0
+-0.00000 1.00000 1.00000 0 0
+
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=2_a=0.75,0.25/go b/data/sqsdb/FCC_A1/sqsdb_lev=2_a=0.75,0.25/go
new file mode 100755
index 0000000..d5f02fd
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=2_a=0.75,0.25/go
@@ -0,0 +1,2 @@
+#!/bin/sh
+corrdump -nop -noe -2=2.0 -3=1.3 -4=1  -ro -l=rndstr.in  -clus ; getclus
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=2_a=0.75,0.25/job.in b/data/sqsdb/FCC_A1/sqsdb_lev=2_a=0.75,0.25/job.in
new file mode 100755
index 0000000..2611032
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=2_a=0.75,0.25/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -wn=0.75 -wr=20 -wd=1 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=2_a=0.75,0.25/rndstr.in b/data/sqsdb/FCC_A1/sqsdb_lev=2_a=0.75,0.25/rndstr.in
new file mode 100644
index 0000000..bde07aa
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=2_a=0.75,0.25/rndstr.in
@@ -0,0 +1,5 @@
+1 1 1 90 90 90
+0   0.5 0.5
+0.5 0   0.5
+0.5 0.5 0
+0 0 0 a_A=0.75,a_B=0.25
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=2_a=0.75,0.25/rndstrgrp.out b/data/sqsdb/FCC_A1/sqsdb_lev=2_a=0.75,0.25/rndstrgrp.out
new file mode 100644
index 0000000..6767379
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=2_a=0.75,0.25/rndstrgrp.out
@@ -0,0 +1,8 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+
+0.000000 0.000000 0.000000 a_A=0.750000,a_B=0.250000
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=3_a=0.33333,0.33333,0.33333/bestcorr.out b/data/sqsdb/FCC_A1/sqsdb_lev=3_a=0.33333,0.33333,0.33333/bestcorr.out
new file mode 100644
index 0000000..e033053
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=3_a=0.33333,0.33333,0.33333/bestcorr.out
@@ -0,0 +1,28 @@
+2	0.707107	-0.000000	0.000000	-0.000000
+2	0.707107	0.000000	-0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.000000	-0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.224745	0.020833	0.000000	0.020833
+2	1.224745	0.015035	-0.000000	0.015035
+2	1.224745	0.024306	0.000000	0.024306
+2	1.414214	-0.000000	0.000000	-0.000000
+2	1.414214	-0.000000	-0.000000	-0.000000
+2	1.414214	-0.013889	0.000000	-0.013889
+3	0.707107	-0.003906	0.000000	-0.003906
+3	0.707107	-0.024808	-0.000000	-0.024808
+3	0.707107	-0.027344	0.000000	-0.027344
+3	0.707107	-0.011276	-0.000000	-0.011276
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	-0.000000	-0.000000	-0.000000
+3	1.000000	0.009021	-0.000000	0.009021
+3	1.000000	0.005208	0.000000	0.005208
+3	1.000000	-0.010417	0.000000	-0.010417
+3	1.000000	-0.003007	-0.000000	-0.003007
+4	0.707107	-0.000000	0.000000	-0.000000
+4	0.707107	0.013532	-0.000000	0.013532
+4	0.707107	0.015625	0.000000	0.015625
+4	0.707107	0.004511	-0.000000	0.004511
+4	0.707107	0.031250	0.000000	0.031250
+Objective_function= -34.867531
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=3_a=0.33333,0.33333,0.33333/bestsqs.out b/data/sqsdb/FCC_A1/sqsdb_lev=3_a=0.33333,0.33333,0.33333/bestsqs.out
new file mode 100644
index 0000000..43de70e
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=3_a=0.33333,0.33333,0.33333/bestsqs.out
@@ -0,0 +1,42 @@
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diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=3_a=0.33333,0.33333,0.33333/clusters.out b/data/sqsdb/FCC_A1/sqsdb_lev=3_a=0.33333,0.33333,0.33333/clusters.out
new file mode 100644
index 0000000..c2c83aa
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=3_a=0.33333,0.33333,0.33333/clusters.out
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diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=3_a=0.33333,0.33333,0.33333/go b/data/sqsdb/FCC_A1/sqsdb_lev=3_a=0.33333,0.33333,0.33333/go
new file mode 100755
index 0000000..2b0d1bd
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=3_a=0.33333,0.33333,0.33333/go
@@ -0,0 +1,2 @@
+#!/bin/sh
+corrdump -nop -noe -2=1.7 -3=1.0 -4=1.0  -ro -l=rndstr.in  -clus ; getclus
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=3_a=0.33333,0.33333,0.33333/job.in b/data/sqsdb/FCC_A1/sqsdb_lev=3_a=0.33333,0.33333,0.33333/job.in
new file mode 100755
index 0000000..a86843a
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=3_a=0.33333,0.33333,0.33333/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -wr=20 -wn=0.75 -wd=1 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=3_a=0.33333,0.33333,0.33333/rndstr.in b/data/sqsdb/FCC_A1/sqsdb_lev=3_a=0.33333,0.33333,0.33333/rndstr.in
new file mode 100644
index 0000000..497766e
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=3_a=0.33333,0.33333,0.33333/rndstr.in
@@ -0,0 +1,5 @@
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diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=3_a=0.33333,0.33333,0.33333/rndstrgrp.out b/data/sqsdb/FCC_A1/sqsdb_lev=3_a=0.33333,0.33333,0.33333/rndstrgrp.out
new file mode 100644
index 0000000..b172599
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=3_a=0.33333,0.33333,0.33333/rndstrgrp.out
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diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=4_a=0.5,0.25,0.25/bestcorr.out b/data/sqsdb/FCC_A1/sqsdb_lev=4_a=0.5,0.25,0.25/bestcorr.out
new file mode 100644
index 0000000..87353e8
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=4_a=0.5,0.25,0.25/bestcorr.out
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+4	1.000000	-0.017578	0.000000	-0.017578
+Objective_function= -60.883232
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=4_a=0.5,0.25,0.25/bestsqs.out b/data/sqsdb/FCC_A1/sqsdb_lev=4_a=0.5,0.25,0.25/bestsqs.out
new file mode 100644
index 0000000..b40302e
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=4_a=0.5,0.25,0.25/bestsqs.out
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diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=4_a=0.5,0.25,0.25/clusters.out b/data/sqsdb/FCC_A1/sqsdb_lev=4_a=0.5,0.25,0.25/clusters.out
new file mode 100644
index 0000000..c2c83aa
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=4_a=0.5,0.25,0.25/clusters.out
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diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=4_a=0.5,0.25,0.25/go b/data/sqsdb/FCC_A1/sqsdb_lev=4_a=0.5,0.25,0.25/go
new file mode 100755
index 0000000..2b0d1bd
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=4_a=0.5,0.25,0.25/go
@@ -0,0 +1,2 @@
+#!/bin/sh
+corrdump -nop -noe -2=1.7 -3=1.0 -4=1.0  -ro -l=rndstr.in  -clus ; getclus
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=4_a=0.5,0.25,0.25/job.in b/data/sqsdb/FCC_A1/sqsdb_lev=4_a=0.5,0.25,0.25/job.in
new file mode 100755
index 0000000..bbcf2d6
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=4_a=0.5,0.25,0.25/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -wr=20 -wn=0.75 -wd=1 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=4_a=0.5,0.25,0.25/rndstr.in b/data/sqsdb/FCC_A1/sqsdb_lev=4_a=0.5,0.25,0.25/rndstr.in
new file mode 100644
index 0000000..3dc6a51
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=4_a=0.5,0.25,0.25/rndstr.in
@@ -0,0 +1,5 @@
+1 1 1 90 90 90
+0   0.5 0.5
+0.5 0   0.5
+0.5 0.5 0
+0 0 0 a_A=0.5,a_B=0.25,a_C=0.25
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=4_a=0.5,0.25,0.25/rndstrgrp.out b/data/sqsdb/FCC_A1/sqsdb_lev=4_a=0.5,0.25,0.25/rndstrgrp.out
new file mode 100644
index 0000000..d889d41
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=4_a=0.5,0.25,0.25/rndstrgrp.out
@@ -0,0 +1,8 @@
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+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.250000,a_C=0.250000
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.625,0.375/bestcorr.out b/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.625,0.375/bestcorr.out
new file mode 100644
index 0000000..95beb83
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.625,0.375/bestcorr.out
@@ -0,0 +1,19 @@
+2	0.707107	0.062500	0.062500	0.000000
+2	1.000000	0.041667	0.062500	-0.020833
+2	1.224745	0.052083	0.062500	-0.010417
+2	1.414214	0.041667	0.062500	-0.020833
+2	1.581139	0.041667	0.062500	-0.020833
+2	1.732051	0.031250	0.062500	-0.031250
+2	1.870829	0.000000	0.062500	-0.062500
+2	2.000000	0.166667	0.062500	0.104167
+3	0.707107	-0.031250	-0.015625	-0.015625
+3	1.000000	-0.041667	-0.015625	-0.026042
+3	1.224745	-0.010417	-0.015625	0.005208
+3	1.224745	0.000000	-0.015625	0.015625
+3	1.224745	-0.010417	-0.015625	0.005208
+3	1.224745	-0.020833	-0.015625	-0.005208
+3	1.224745	-0.031250	-0.015625	-0.015625
+4	0.707107	0.000000	0.003906	-0.003906
+4	1.000000	0.000000	0.003906	-0.003906
+4	1.000000	0.000000	0.003906	-0.003906
+Objective_function= -3.393597
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.625,0.375/bestsqs.out b/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.625,0.375/bestsqs.out
new file mode 100644
index 0000000..7441646
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.625,0.375/bestsqs.out
@@ -0,0 +1,38 @@
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diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.625,0.375/clusters.out b/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.625,0.375/clusters.out
new file mode 100644
index 0000000..e4e2942
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.625,0.375/clusters.out
@@ -0,0 +1,121 @@
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diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.625,0.375/rndstr.in b/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.625,0.375/rndstr.in
new file mode 100644
index 0000000..b5976b6
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.625,0.375/rndstr.in
@@ -0,0 +1,5 @@
+1 1 1 90 90 90
+0   0.5 0.5
+0.5 0   0.5
+0.5 0.5 0
+0 0 0 a_A=0.625,a_B=0.375
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.625,0.375/rndstrgrp.out b/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.625,0.375/rndstrgrp.out
new file mode 100644
index 0000000..05d7a48
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.625,0.375/rndstrgrp.out
@@ -0,0 +1,8 @@
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+
+0.000000 0.000000 0.000000 a_A=0.625000,a_B=0.375000
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.875,0.125/bestcorr.out b/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.875,0.125/bestcorr.out
new file mode 100644
index 0000000..a718278
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.875,0.125/bestcorr.out
@@ -0,0 +1,19 @@
+2	0.707107	0.562500	0.562500	0.000000
+2	1.000000	0.541667	0.562500	-0.020833
+2	1.224745	0.562500	0.562500	0.000000
+2	1.414214	0.562500	0.562500	0.000000
+2	1.581139	0.572917	0.562500	0.010417
+2	1.732051	0.562500	0.562500	0.000000
+2	1.870829	0.557292	0.562500	-0.005208
+2	2.000000	0.583333	0.562500	0.020833
+3	0.707107	-0.437500	-0.421875	-0.015625
+3	1.000000	-0.416667	-0.421875	0.005208
+3	1.224745	-0.416667	-0.421875	0.005208
+3	1.224745	-0.427083	-0.421875	-0.005208
+3	1.224745	-0.406250	-0.421875	0.015625
+3	1.224745	-0.406250	-0.421875	0.015625
+3	1.224745	-0.406250	-0.421875	0.015625
+4	0.707107	0.375000	0.316406	0.058594
+4	1.000000	0.354167	0.316406	0.037760
+4	1.000000	0.333333	0.316406	0.016927
+Objective_function= -3.400397
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.875,0.125/bestsqs.out b/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.875,0.125/bestsqs.out
new file mode 100644
index 0000000..c5fad4a
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.875,0.125/bestsqs.out
@@ -0,0 +1,38 @@
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diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.875,0.125/clusters.out b/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.875,0.125/clusters.out
new file mode 100644
index 0000000..e4e2942
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.875,0.125/clusters.out
@@ -0,0 +1,121 @@
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+1.00000 0.50000 1.50000 0 0
+-0.00000 0.50000 1.50000 0 0
+
+24
+1.22474
+3
+1.00000 1.00000 1.00000 0 0
+1.00000 -0.00000 1.00000 0 0
+-0.00000 0.50000 1.50000 0 0
+
+8
+1.22474
+3
+1.00000 1.00000 1.00000 0 0
+0.50000 -0.00000 0.50000 0 0
+-0.00000 0.50000 1.50000 0 0
+
+2
+0.70711
+4
+1.00000 1.00000 1.00000 0 0
+1.00000 0.50000 0.50000 0 0
+0.50000 1.00000 0.50000 0 0
+0.50000 0.50000 1.00000 0 0
+
+12
+1.00000
+4
+1.00000 1.00000 1.00000 0 0
+0.50000 1.00000 0.50000 0 0
+0.50000 0.50000 1.00000 0 0
+-0.00000 1.00000 1.00000 0 0
+
+3
+1.00000
+4
+1.00000 1.00000 1.00000 0 0
+0.50000 1.50000 1.00000 0 0
+0.50000 0.50000 1.00000 0 0
+-0.00000 1.00000 1.00000 0 0
+
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.875,0.125/rndstr.in b/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.875,0.125/rndstr.in
new file mode 100644
index 0000000..40959f0
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.875,0.125/rndstr.in
@@ -0,0 +1,5 @@
+1 1 1 90 90 90
+0   0.5 0.5
+0.5 0   0.5
+0.5 0.5 0
+0 0 0 a_A=0.875,a_B=0.125
diff --git a/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.875,0.125/rndstrgrp.out b/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.875,0.125/rndstrgrp.out
new file mode 100644
index 0000000..73f1a5d
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsdb_lev=5_a=0.875,0.125/rndstrgrp.out
@@ -0,0 +1,8 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+
+0.000000 0.000000 0.000000 a_A=0.875000,a_B=0.125000
diff --git a/data/sqsdb/FCC_A1/sqsgen.in b/data/sqsdb/FCC_A1/sqsgen.in
new file mode 100644
index 0000000..1dbe272
--- /dev/null
+++ b/data/sqsdb/FCC_A1/sqsgen.in
@@ -0,0 +1,7 @@
+level=0         a=1
+level=1         a=0.5,0.5
+level=2         a=0.75,0.25
+level=3         a=0.33333,0.33333,0.33333
+level=4         a=0.5,0.25,0.25
+level=5		a=0.875,0.125
+level=5		a=0.625,0.375
diff --git a/data/sqsdb/FE3AL_D03/rndstr.skel b/data/sqsdb/FE3AL_D03/rndstr.skel
new file mode 100644
index 0000000..3e64f20
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/rndstr.skel
@@ -0,0 +1,12 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.25 0.25 0.25 c
+0.25 0.25 0.75 c
+
+0.5 0.5 0.5 b
+
+0 0 0 a
diff --git a/data/sqsdb/FE3AL_D03/rndstr.skel.sspp b/data/sqsdb/FE3AL_D03/rndstr.skel.sspp
new file mode 100644
index 0000000..39fa5f7
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/rndstr.skel.sspp
@@ -0,0 +1,12 @@
+#const a=1;
+{a} {a} {a} {90} {90} {90}
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+#const c="c";
+{1/4} {1/4} {1/4} {c}
+{1/4} {1/4} {3/4} {c}
+#const b="b";
+{1/2} {1/2} {1/2} {b}
+#const a="a";
+{0} {0} {0} {a}
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=0_a=1_b=1_c=1/bestsqs.out b/data/sqsdb/FE3AL_D03/sqsdb_lev=0_a=1_b=1_c=1/bestsqs.out
new file mode 100644
index 0000000..5d5f0b0
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=0_a=1_b=1_c=1/bestsqs.out
@@ -0,0 +1,10 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+0.250000 0.250000 0.250000 c_A
+0.250000 0.250000 0.750000 c_A
+0.500000 0.500000 0.500000 b_A
+0.000000 0.000000 0.000000 a_A
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=0_a=1_b=1_c=1/rndstr.in b/data/sqsdb/FE3AL_D03/sqsdb_lev=0_a=1_b=1_c=1/rndstr.in
new file mode 100644
index 0000000..dbbe33d
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=0_a=1_b=1_c=1/rndstr.in
@@ -0,0 +1,12 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.25 0.25 0.25 c_A=1
+0.25 0.25 0.75 c_A=1
+
+0.5 0.5 0.5 b_A=1
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/bestcorr.out b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/bestcorr.out
new file mode 100644
index 0000000..dae3675
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/bestcorr.out
@@ -0,0 +1,16 @@
+2	0.707107	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.224745	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.581139	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	1.000000	0.000000	0.000000	0.000000
+4	1.000000	-0.333333	0.000000	-0.333333
+Objective_function= -7.354555
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/bestsqs.out b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/bestsqs.out
new file mode 100644
index 0000000..e0ce06c
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/bestsqs.out
@@ -0,0 +1,70 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+1.000000 -0.500000 -0.500000
+0.000000 1.000000 -1.000000
+1.000000 1.500000 1.500000
+1.000000 2.000000 0.000000 a_A
+1.000000 1.500000 0.500000 a_A
+1.500000 1.000000 0.500000 a_A
+1.500000 1.500000 1.000000 a_A
+0.500000 0.500000 -0.000000 a_B
+2.000000 2.000000 0.000000 a_A
+1.000000 1.000000 -1.000000 a_B
+1.000000 1.500000 -0.500000 a_B
+1.500000 1.500000 0.000000 a_B
+1.500000 2.000000 0.500000 a_A
+0.500000 1.000000 -0.500000 a_A
+2.000000 1.500000 0.500000 a_B
+1.000000 0.500000 -0.500000 a_B
+1.000000 1.000000 -0.000000 a_A
+1.500000 0.500000 -0.000000 a_B
+1.500000 1.000000 -0.500000 a_B
+0.750000 1.750000 -0.250000 c_A
+0.750000 1.250000 0.250000 c_A
+1.250000 0.750000 0.250000 c_A
+1.250000 1.250000 0.750000 c_A
+0.250000 0.250000 -0.250000 c_A
+1.750000 1.750000 -0.250000 c_A
+0.750000 0.750000 -1.250000 c_A
+0.750000 1.250000 -0.750000 c_A
+1.250000 1.250000 -0.250000 c_A
+1.250000 1.750000 0.250000 c_A
+0.250000 0.750000 -0.750000 c_A
+1.750000 1.250000 0.250000 c_A
+0.750000 0.250000 -0.750000 c_A
+0.750000 0.750000 -0.250000 c_A
+1.250000 0.250000 -0.250000 c_A
+1.250000 0.750000 -0.750000 c_A
+0.250000 1.250000 -0.750000 c_A
+0.250000 0.750000 -0.250000 c_A
+0.750000 0.250000 -0.250000 c_A
+0.750000 0.750000 0.250000 c_A
+0.750000 1.250000 0.750000 c_A
+1.250000 1.250000 -0.750000 c_A
+1.250000 1.750000 -0.250000 c_A
+1.250000 2.250000 0.250000 c_A
+0.750000 0.750000 -0.750000 c_A
+0.750000 1.250000 -0.250000 c_A
+0.750000 1.750000 0.250000 c_A
+1.250000 0.750000 -0.250000 c_A
+1.250000 1.250000 0.250000 c_A
+1.250000 1.750000 0.750000 c_A
+1.750000 1.250000 0.750000 c_A
+1.750000 1.750000 0.250000 c_A
+0.500000 1.500000 -0.500000 b_A
+0.500000 1.000000 0.000000 b_A
+1.000000 0.500000 0.000000 b_A
+1.000000 1.000000 0.500000 b_A
+1.000000 1.500000 1.000000 b_A
+1.500000 1.500000 -0.500000 b_A
+1.500000 2.000000 0.000000 b_A
+0.500000 1.000000 -1.000000 b_A
+1.000000 1.000000 -0.500000 b_A
+1.000000 1.500000 0.000000 b_A
+1.000000 2.000000 0.500000 b_A
+1.500000 1.000000 0.000000 b_A
+1.500000 1.500000 0.500000 b_A
+0.500000 0.500000 -0.500000 b_A
+1.000000 -0.000000 -0.500000 b_A
+1.000000 0.500000 -1.000000 b_A
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/clusters.out b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/clusters.out
new file mode 100644
index 0000000..2d5d7fe
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/clusters.out
@@ -0,0 +1,103 @@
+6
+0.70711
+2
+1.00000 1.00000 1.00000 0 0
+0.50000 1.00000 0.50000 0 0
+
+3
+1.00000
+2
+1.00000 1.00000 1.00000 0 0
+-0.00000 1.00000 1.00000 0 0
+
+12
+1.22474
+2
+1.00000 1.00000 1.00000 0 0
+-0.00000 0.50000 1.50000 0 0
+
+6
+1.41421
+2
+1.00000 1.00000 1.00000 0 0
+-0.00000 1.00000 2.00000 0 0
+
+12
+1.58114
+2
+1.00000 1.00000 1.00000 0 0
+-0.50000 0.50000 1.00000 0 0
+
+8
+0.70711
+3
+1.00000 1.00000 1.00000 0 0
+0.50000 1.00000 0.50000 0 0
+0.50000 0.50000 1.00000 0 0
+
+12
+1.00000
+3
+1.00000 1.00000 1.00000 0 0
+0.50000 0.50000 1.00000 0 0
+-0.00000 1.00000 1.00000 0 0
+
+24
+1.22474
+3
+1.00000 1.00000 1.00000 0 0
+0.50000 0.50000 1.00000 0 0
+-0.00000 0.50000 1.50000 0 0
+
+24
+1.22474
+3
+1.00000 1.00000 1.00000 0 0
+0.50000 1.00000 0.50000 0 0
+-0.00000 0.50000 1.50000 0 0
+
+24
+1.22474
+3
+1.00000 1.00000 1.00000 0 0
+1.00000 0.50000 1.50000 0 0
+-0.00000 0.50000 1.50000 0 0
+
+24
+1.22474
+3
+1.00000 1.00000 1.00000 0 0
+1.00000 -0.00000 1.00000 0 0
+-0.00000 0.50000 1.50000 0 0
+
+8
+1.22474
+3
+1.00000 1.00000 1.00000 0 0
+0.50000 -0.00000 0.50000 0 0
+-0.00000 0.50000 1.50000 0 0
+
+2
+0.70711
+4
+1.00000 1.00000 1.00000 0 0
+1.00000 0.50000 0.50000 0 0
+0.50000 1.00000 0.50000 0 0
+0.50000 0.50000 1.00000 0 0
+
+12
+1.00000
+4
+1.00000 1.00000 1.00000 0 0
+0.50000 1.00000 0.50000 0 0
+0.50000 0.50000 1.00000 0 0
+-0.00000 1.00000 1.00000 0 0
+
+3
+1.00000
+4
+1.00000 1.00000 1.00000 0 0
+0.50000 1.50000 1.00000 0 0
+0.50000 0.50000 1.00000 0 0
+-0.00000 1.00000 1.00000 0 0
+
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/go b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/go
new file mode 100755
index 0000000..3ba3055
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.6 -3=1.3 -4=1 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/job.in b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/job.in
new file mode 100755
index 0000000..6663949
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/job.in
@@ -0,0 +1,9 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J D03_lv1
+
+for (( id=0 ; id<8 ; id++ )); do
+    mcsqs -n=64 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/rndstr.in b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/rndstr.in
new file mode 100644
index 0000000..4756d7e
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/rndstr.in
@@ -0,0 +1,12 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.25 0.25 0.25 c_A=1
+0.25 0.25 0.75 c_A=1
+
+0.5 0.5 0.5 b_A=1
+
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/rndstrgrp.out b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/rndstrgrp.out
new file mode 100644
index 0000000..10f0b92
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/rndstrgrp.out
@@ -0,0 +1,13 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+
+1.000000 1.000000 1.000000 a_A=0.500000,a_B=0.500000
+
+0.750000 0.750000 0.750000 c_A=1.000000
+0.250000 0.250000 0.250000 c_A=1.000000
+
+0.500000 0.500000 0.500000 b_A=1.000000
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/bestcorr.out b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/bestcorr.out
new file mode 100644
index 0000000..dae3675
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/bestcorr.out
@@ -0,0 +1,16 @@
+2	0.707107	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.224745	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.581139	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	1.000000	0.000000	0.000000	0.000000
+4	1.000000	-0.333333	0.000000	-0.333333
+Objective_function= -7.354555
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/bestsqs.out b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/bestsqs.out
new file mode 100644
index 0000000..3662c2a
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/bestsqs.out
@@ -0,0 +1,70 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+-1.000000 1.000000 2.000000
+-1.000000 2.000000 1.000000
+-2.000000 1.000000 1.000000
+-1.500000 1.500000 1.500000 b_A
+-2.000000 2.500000 2.000000 b_B
+-2.000000 2.000000 2.500000 b_A
+-2.500000 3.000000 3.000000 b_A
+-0.500000 0.500000 0.500000 b_A
+-2.500000 2.000000 2.000000 b_B
+-1.000000 1.500000 1.000000 b_B
+-3.000000 3.000000 2.500000 b_B
+-1.000000 1.000000 1.500000 b_B
+-3.000000 2.500000 3.000000 b_A
+-1.500000 2.000000 2.000000 b_B
+-3.500000 3.500000 3.500000 b_B
+-1.500000 1.000000 1.000000 b_A
+-2.000000 2.000000 1.500000 b_A
+-2.000000 1.500000 2.000000 b_A
+-2.500000 2.500000 2.500000 b_B
+-1.250000 1.750000 1.750000 c_A
+-0.750000 0.750000 1.250000 c_A
+-0.750000 1.250000 0.750000 c_A
+-0.250000 0.250000 0.250000 c_A
+-2.250000 1.750000 1.750000 c_A
+-2.250000 2.250000 2.250000 c_A
+-2.750000 2.750000 2.250000 c_A
+-1.750000 1.250000 1.750000 c_A
+-2.750000 2.250000 2.750000 c_A
+-1.750000 1.750000 1.250000 c_A
+-3.250000 3.250000 3.250000 c_A
+-1.250000 0.750000 0.750000 c_A
+-1.250000 1.250000 1.250000 c_A
+-1.750000 2.250000 1.750000 c_A
+-1.750000 1.750000 2.250000 c_A
+-2.250000 2.750000 2.750000 c_A
+-2.750000 3.250000 3.250000 c_A
+-2.250000 2.250000 2.750000 c_A
+-2.250000 2.750000 2.250000 c_A
+-1.750000 1.750000 1.750000 c_A
+-1.750000 2.250000 2.250000 c_A
+-3.750000 3.750000 3.750000 c_A
+-1.250000 1.250000 1.750000 c_A
+-3.250000 2.750000 3.250000 c_A
+-1.250000 1.750000 1.250000 c_A
+-3.250000 3.250000 2.750000 c_A
+-0.750000 0.750000 0.750000 c_A
+-2.750000 2.250000 2.250000 c_A
+-2.750000 2.750000 2.750000 c_A
+-2.250000 1.750000 2.250000 c_A
+-2.250000 2.250000 1.750000 c_A
+-1.750000 1.250000 1.250000 c_A
+-3.000000 3.000000 3.000000 a_A
+-2.500000 2.000000 2.500000 a_A
+-2.500000 2.500000 2.000000 a_A
+-2.000000 1.500000 1.500000 a_A
+-2.000000 2.000000 2.000000 a_A
+-2.000000 2.500000 2.500000 a_A
+-2.500000 3.000000 2.500000 a_A
+-1.500000 1.500000 2.000000 a_A
+-2.500000 2.500000 3.000000 a_A
+-1.500000 2.000000 1.500000 a_A
+-3.000000 3.500000 3.500000 a_A
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diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/clusters.out b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/clusters.out
new file mode 100644
index 0000000..71e2355
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/clusters.out
@@ -0,0 +1,103 @@
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diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/go b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/go
new file mode 100755
index 0000000..3ba3055
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.6 -3=1.3 -4=1 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/job.in b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/job.in
new file mode 100755
index 0000000..6663949
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/job.in
@@ -0,0 +1,9 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J D03_lv1
+
+for (( id=0 ; id<8 ; id++ )); do
+    mcsqs -n=64 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/rndstr.in b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/rndstr.in
new file mode 100644
index 0000000..ea7985a
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/rndstr.in
@@ -0,0 +1,12 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.25 0.25 0.25 c_A=1
+0.25 0.25 0.75 c_A=1
+
+0.5 0.5 0.5 b_A=0.5,b_B=0.5
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/rndstrgrp.out b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/rndstrgrp.out
new file mode 100644
index 0000000..2c9e0b7
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/rndstrgrp.out
@@ -0,0 +1,13 @@
+1.000000 0.000000 0.000000
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+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
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+
+-0.500000 -0.500000 -0.500000 b_A=0.500000,b_B=0.500000
+
+-0.250000 -0.250000 -0.250000 c_A=1.000000
+0.250000 0.250000 0.250000 c_A=1.000000
+
+0.000000 0.000000 0.000000 a_A=1.000000
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/bestcorr.out b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..bba042b
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/bestcorr.out
@@ -0,0 +1,27 @@
+2	0.500000	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.866025	0.000000	0.000000	0.000000
+2	0.866025	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.118034	0.000000	0.000000	0.000000
+2	1.224745	-0.166667	0.000000	-0.166667
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.866025	0.000000	0.000000	0.000000
+3	0.866025	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.866025	0.000000	0.000000	0.000000
+4	0.866025	0.000000	0.000000	0.000000
+4	0.866025	0.000000	0.000000	0.000000
+4	0.866025	0.000000	0.000000	0.000000
+4	0.866025	0.000000	0.000000	0.000000
+4	0.866025	0.000000	0.000000	0.000000
+Objective_function= -815.513418
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/bestsqs.out b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..4494549
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/bestsqs.out
@@ -0,0 +1,70 @@
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diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/clusters.out b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/clusters.out
new file mode 100644
index 0000000..2354418
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/clusters.out
@@ -0,0 +1,186 @@
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diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/go b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/go
new file mode 100755
index 0000000..be92e69
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.4 -3=1 -4=0.9 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/job.in b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/job.in
new file mode 100755
index 0000000..1d89648
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/job.in
@@ -0,0 +1,9 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J D03_lv1
+
+for (( id=0 ; id<8 ; id++ )); do
+    mcsqs -n=64 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/rndstr.in b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..eeed37c
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/rndstr.in
@@ -0,0 +1,12 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.25 0.25 0.25 c_A=0.5,c_B=0.5
+0.25 0.25 0.75 c_A=0.5,c_B=0.5
+
+0.5 0.5 0.5 b_A=1
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/rndstrgrp.out b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..02b9ad5
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,13 @@
+1.000000 0.000000 0.000000
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+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
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+
+-0.250000 -0.250000 -0.250000 c_A=0.500000,c_B=0.500000
+0.250000 0.250000 0.250000 c_A=0.500000,c_B=0.500000
+
+-0.500000 -0.500000 -0.500000 b_A=1.000000
+
+0.000000 0.000000 0.000000 a_A=1.000000
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/sqsparam.in b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..9f86470
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+3 10 3 8
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/bestcorr.out b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/bestcorr.out
new file mode 100644
index 0000000..333fe70
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/bestcorr.out
@@ -0,0 +1,19 @@
+2	0.500000	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.866025	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	-0.166667	0.000000	-0.166667
+2	1.118034	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.866025	0.000000	0.000000	0.000000
+3	0.866025	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+Objective_function= -25.944444
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/bestsqs.out b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/bestsqs.out
new file mode 100644
index 0000000..09a55a7
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/bestsqs.out
@@ -0,0 +1,70 @@
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diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/clusters.out b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/clusters.out
new file mode 100644
index 0000000..627d749
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/clusters.out
@@ -0,0 +1,124 @@
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diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/go b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/go
new file mode 100755
index 0000000..2dcfcea
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.2 -3=0.87 -4=0.8 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/job.in b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/job.in
new file mode 100755
index 0000000..229e123
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/job.in
@@ -0,0 +1,9 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J D03_lv2
+
+for (( id=0 ; id<8 ; id++ )); do
+    mcsqs -n=64 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/rndstr.in b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/rndstr.in
new file mode 100644
index 0000000..8a23114
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/rndstr.in
@@ -0,0 +1,12 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.25 0.25 0.25 c_A=1
+0.25 0.25 0.75 c_A=1
+
+0.5 0.5 0.5 b_A=0.5,b_B=0.5
+
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/rndstrgrp.out b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/rndstrgrp.out
new file mode 100644
index 0000000..4ddb001
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/rndstrgrp.out
@@ -0,0 +1,13 @@
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+0.500000 0.500000 0.500000 b_A=0.500000,b_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
+
+0.250000 0.250000 0.250000 c_A=1.000000
+0.250000 0.250000 0.750000 c_A=1.000000
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/sqsparam.in b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/sqsparam.in
new file mode 100644
index 0000000..7fbfccf
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/sqsparam.in
@@ -0,0 +1 @@
+1 3 0 5
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/bestcorr.out b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..4ca4a59
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/bestcorr.out
@@ -0,0 +1,29 @@
+2	0.433013	0.000000	0.000000	0.000000
+2	0.500000	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.829156	0.000000	0.000000	0.000000
+2	0.866025	0.000000	0.000000	0.000000
+2	0.866025	0.000000	0.000000	0.000000
+2	1.000000	0.333333	0.000000	0.333333
+2	1.000000	0.250000	0.000000	0.250000
+2	1.089725	0.000000	0.000000	0.000000
+2	1.118034	-0.083333	0.000000	-0.083333
+3	0.500000	0.000000	0.000000	0.000000
+3	0.707107	-0.041667	0.000000	-0.041667
+3	0.707107	0.083333	0.000000	0.083333
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	-0.125000	0.000000	-0.125000
+3	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	-0.333333	0.000000	-0.333333
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
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+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.083333	0.000000	0.083333
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+Objective_function= -181.896907
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/bestsqs.out b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..f399fa7
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/bestsqs.out
@@ -0,0 +1,70 @@
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diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/clusters.out b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/clusters.out
new file mode 100644
index 0000000..49b4cee
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/clusters.out
@@ -0,0 +1,195 @@
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diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/go b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/go
new file mode 100755
index 0000000..ac6a1e4
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.2 -3=0.8 -4=0.8 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/job.in b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/job.in
new file mode 100755
index 0000000..229e123
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/job.in
@@ -0,0 +1,9 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J D03_lv2
+
+for (( id=0 ; id<8 ; id++ )); do
+    mcsqs -n=64 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/rndstr.in b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..a13f89a
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/rndstr.in
@@ -0,0 +1,12 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.25 0.25 0.25 c_A=0.5,c_B=0.5
+0.25 0.25 0.75 c_A=0.5,c_B=0.5
+
+0.5 0.5 0.5 b_A=1
+
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/rndstrgrp.out b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..97598af
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,13 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+
+0.750000 0.750000 0.750000 c_A=0.500000,c_B=0.500000
+0.250000 0.250000 0.250000 c_A=0.500000,c_B=0.500000
+
+1.000000 1.000000 1.000000 a_A=0.500000,a_B=0.500000
+
+0.500000 0.500000 0.500000 b_A=1.000000
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/sqsparam.in b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..02d74b3
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+1 10 1 5
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/bestcorr.out b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..b00660b
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/bestcorr.out
@@ -0,0 +1,25 @@
+2	0.433013	0.000000	0.000000	0.000000
+2	0.500000	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.829156	0.000000	0.000000	0.000000
+2	0.866025	0.000000	0.000000	0.000000
+2	0.866025	0.000000	0.000000	0.000000
+3	0.500000	0.000000	0.000000	0.000000
+3	0.707107	-0.083333	0.000000	-0.083333
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.083333	0.000000	0.083333
+3	0.707107	0.062500	0.000000	0.062500
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.166667	0.000000	0.166667
+4	0.707107	0.125000	0.000000	0.125000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.020833	0.000000	0.020833
+4	0.707107	-0.083333	0.000000	-0.083333
+4	0.707107	-0.062500	0.000000	-0.062500
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	-0.125000	0.000000	-0.125000
+4	0.707107	-0.062500	0.000000	-0.062500
+4	0.707107	0.000000	0.000000	0.000000
+Objective_function= -547.824837
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/bestsqs.out b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..f3df400
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/bestsqs.out
@@ -0,0 +1,70 @@
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+-0.750000 -0.750000 -0.250000 c_B
+-1.250000 0.250000 -0.750000 c_A
+-0.750000 -0.250000 -0.750000 c_B
+-0.250000 -0.750000 -0.750000 c_B
+-0.250000 -0.250000 -0.250000 c_A
+-0.750000 0.250000 -1.250000 c_A
+-0.750000 0.750000 -0.750000 c_A
+-0.250000 -0.250000 -1.250000 c_B
+-0.250000 0.250000 -0.750000 c_B
+-1.750000 0.250000 -0.250000 c_A
+-0.750000 1.250000 -1.250000 c_A
+-0.250000 0.750000 -1.250000 c_B
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+-0.250000 1.250000 -1.750000 c_A
+-0.750000 0.250000 -0.250000 c_B
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+-0.250000 1.750000 -1.750000 c_A
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+-0.250000 0.250000 -0.250000 c_B
+-0.750000 1.250000 -0.750000 c_B
+-0.750000 0.750000 -1.250000 c_B
+-0.250000 0.750000 -0.750000 c_B
+-0.250000 0.250000 -1.250000 c_A
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+-0.750000 0.250000 -0.750000 c_A
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+-0.500000 1.000000 -1.000000 b_A
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+-0.500000 1.500000 -1.500000 b_B
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+-0.500000 -0.500000 -0.500000 b_A
+-1.000000 1.000000 -0.500000 b_B
+-1.000000 0.500000 -1.000000 b_B
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+-1.000000 -0.000000 -0.500000 b_A
+-0.000000 0.500000 -1.500000 a_A
+-0.500000 -0.500000 0.000000 a_A
+-1.000000 0.500000 -0.500000 a_A
+-0.500000 0.000000 -0.500000 a_A
+-1.000000 1.000000 -1.000000 a_A
+-1.000000 0.500000 -1.500000 a_A
+-0.500000 0.500000 -1.000000 a_A
+-1.500000 -0.500000 0.000000 a_A
+-0.000000 0.000000 -1.000000 a_A
+-1.000000 -1.000000 0.000000 a_A
+-0.500000 1.000000 -1.500000 a_A
+-1.500000 -0.000000 -0.500000 a_A
+-1.000000 -0.500000 -0.500000 a_A
+-0.500000 -1.000000 -0.500000 a_A
+-1.000000 0.000000 -1.000000 a_A
+-0.500000 -0.500000 -1.000000 a_A
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/clusters.out b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/clusters.out
new file mode 100644
index 0000000..a7207f8
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/clusters.out
@@ -0,0 +1,171 @@
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+8
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+8
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+
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/go b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/go
new file mode 100755
index 0000000..ccfcf43
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=0.9 -3=0.8 -4=0.8 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/job.in b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/job.in
new file mode 100755
index 0000000..229e123
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/job.in
@@ -0,0 +1,9 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J D03_lv2
+
+for (( id=0 ; id<8 ; id++ )); do
+    mcsqs -n=64 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/rndstr.in b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..99297e2
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/rndstr.in
@@ -0,0 +1,12 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.25 0.25 0.25 c_A=0.5,c_B=0.5
+0.25 0.25 0.75 c_A=0.5,c_B=0.5
+
+0.5 0.5 0.5 b_A=0.5,b_B=0.5
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/rndstrgrp.out b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..0a7c432
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,13 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+
+-0.250000 -0.250000 -0.250000 c_A=0.500000,c_B=0.500000
+0.250000 0.250000 0.250000 c_A=0.500000,c_B=0.500000
+
+-0.500000 -0.500000 -0.500000 b_A=0.500000,b_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=1.000000
diff --git a/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/sqsparam.in b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..9f86470
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+3 10 3 8
diff --git a/data/sqsdb/FE3AL_D03/sqsgen.in b/data/sqsdb/FE3AL_D03/sqsgen.in
new file mode 100644
index 0000000..23c46f5
--- /dev/null
+++ b/data/sqsdb/FE3AL_D03/sqsgen.in
@@ -0,0 +1,7 @@
+level=0         a=1            b=1             c=1
+level=1         a=0.5,0.5      b=1             c=1
+level=1         a=1            b=0.5,0.5       c=1
+level=1         a=1            b=1             c=0.5,0.5
+level=2         a=1            b=0.5,0.5       c=0.5,0.5
+level=2         a=0.5,0.5      b=1             c=0.5,0.5
+level=2         a=0.5,0.5      b=0.5,0.5       c=1
diff --git a/data/sqsdb/FLUORITE_C1/rndstr.skel b/data/sqsdb/FLUORITE_C1/rndstr.skel
new file mode 100644
index 0000000..738259d
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/rndstr.skel
@@ -0,0 +1,10 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.25 0.25 0.25 c
+0.25 0.25 0.75 c
+
+0 0 0 a
diff --git a/data/sqsdb/FLUORITE_C1/rndstr.skel.sspp b/data/sqsdb/FLUORITE_C1/rndstr.skel.sspp
new file mode 100644
index 0000000..64d3a40
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/rndstr.skel.sspp
@@ -0,0 +1,10 @@
+#const a=1;
+{a} {a} {a} {90} {90} {90}
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+#const c="c";
+{1/4} {1/4} {1/4} {c}
+{1/4} {1/4} {3/4} {c}
+#const a="a";
+{0} {0} {0} {a}
diff --git a/data/sqsdb/FLUORITE_C1/sqsdb_lev=0_a=1_c=1/bestsqs.out b/data/sqsdb/FLUORITE_C1/sqsdb_lev=0_a=1_c=1/bestsqs.out
new file mode 100644
index 0000000..db14411
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/sqsdb_lev=0_a=1_c=1/bestsqs.out
@@ -0,0 +1,9 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+0.250000 0.250000 0.250000 c_A
+0.250000 0.250000 0.750000 c_A
+0.000000 0.000000 0.000000 a_A
diff --git a/data/sqsdb/FLUORITE_C1/sqsdb_lev=0_a=1_c=1/rndstr.in b/data/sqsdb/FLUORITE_C1/sqsdb_lev=0_a=1_c=1/rndstr.in
new file mode 100644
index 0000000..8e6b6b0
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/sqsdb_lev=0_a=1_c=1/rndstr.in
@@ -0,0 +1,10 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.25 0.25 0.25 c_A=1
+0.25 0.25 0.75 c_A=1
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=0.5,0.5_c=1/bestcorr.out b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=0.5,0.5_c=1/bestcorr.out
new file mode 100644
index 0000000..3887fdf
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=0.5,0.5_c=1/bestcorr.out
@@ -0,0 +1,37 @@
+2	0.707107	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.224745	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.581139	0.000000	0.000000	0.000000
+2	1.732051	0.000000	0.000000	0.000000
+2	1.870829	0.000000	0.000000	0.000000
+2	2.000000	-1.000000	0.000000	-1.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	1.000000	0.000000	0.000000	0.000000
+4	1.000000	-0.333333	0.000000	-0.333333
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	-0.333333	0.000000	-0.333333
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	-0.333333	0.000000	-0.333333
+4	1.224745	0.000000	0.000000	0.000000
+Objective_function= -52.262628
diff --git a/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=0.5,0.5_c=1/bestsqs.out b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=0.5,0.5_c=1/bestsqs.out
new file mode 100644
index 0000000..8767593
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=0.5,0.5_c=1/bestsqs.out
@@ -0,0 +1,54 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+1.000000 -0.500000 -0.500000
+0.000000 1.000000 -1.000000
+1.000000 1.500000 1.500000
+2.000000 2.000000 0.000000 a_B
+2.000000 1.500000 0.500000 a_A
+1.500000 1.500000 1.000000 a_B
+0.500000 0.500000 0.000000 a_B
+1.500000 0.500000 -0.000000 a_A
+1.000000 1.000000 -1.000000 a_B
+1.000000 1.500000 -0.500000 a_A
+1.000000 2.000000 0.000000 a_A
+1.500000 2.000000 0.500000 a_B
+0.500000 1.000000 -0.500000 a_A
+1.500000 1.000000 -0.500000 a_A
+1.000000 0.500000 -0.500000 a_B
+1.000000 1.000000 0.000000 a_B
+1.000000 1.500000 0.500000 a_A
+1.500000 1.000000 0.500000 a_A
+1.500000 1.500000 0.000000 a_B
+0.250000 1.250000 -0.750000 c_A
+0.250000 0.750000 -0.250000 c_A
+0.750000 0.250000 -0.250000 c_A
+0.750000 0.750000 0.250000 c_A
+0.750000 1.250000 0.750000 c_A
+1.250000 1.250000 -0.750000 c_A
+1.250000 1.750000 -0.250000 c_A
+1.250000 2.250000 0.250000 c_A
+0.750000 0.750000 -0.750000 c_A
+0.750000 1.250000 -0.250000 c_A
+0.750000 1.750000 0.250000 c_A
+1.250000 0.750000 -0.250000 c_A
+1.250000 1.250000 0.250000 c_A
+1.250000 1.750000 0.750000 c_A
+1.750000 1.250000 0.750000 c_A
+1.750000 1.750000 0.250000 c_A
+1.250000 0.750000 -0.750000 c_A
+1.250000 0.250000 -0.250000 c_A
+0.750000 1.250000 -0.750000 c_A
+0.750000 1.750000 -0.250000 c_A
+1.750000 1.750000 -0.250000 c_A
+1.250000 1.250000 -0.250000 c_A
+1.250000 1.750000 0.250000 c_A
+0.250000 0.750000 -0.750000 c_A
+0.750000 0.750000 -0.250000 c_A
+0.750000 1.250000 0.250000 c_A
+1.750000 1.250000 0.250000 c_A
+1.250000 0.750000 0.250000 c_A
+1.250000 1.250000 0.750000 c_A
+0.250000 0.250000 -0.250000 c_A
+0.750000 0.750000 -1.250000 c_A
+0.750000 0.250000 -0.750000 c_A
diff --git a/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=0.5,0.5_c=1/clusters.out b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=0.5,0.5_c=1/clusters.out
new file mode 100644
index 0000000..2d4205a
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=0.5,0.5_c=1/clusters.out
@@ -0,0 +1,260 @@
+6
+0.70711
+2
+1.00000 1.00000 1.00000 0 0
+0.50000 1.00000 0.50000 0 0
+
+3
+1.00000
+2
+1.00000 1.00000 1.00000 0 0
+-0.00000 1.00000 1.00000 0 0
+
+12
+1.22474
+2
+1.00000 1.00000 1.00000 0 0
+-0.00000 0.50000 1.50000 0 0
+
+6
+1.41421
+2
+1.00000 1.00000 1.00000 0 0
+-0.00000 1.00000 2.00000 0 0
+
+12
+1.58114
+2
+1.00000 1.00000 1.00000 0 0
+-0.50000 0.50000 1.00000 0 0
+
+4
+1.73205
+2
+1.00000 1.00000 1.00000 0 0
+-0.00000 -0.00000 2.00000 0 0
+
+24
+1.87083
+2
+1.00000 1.00000 1.00000 0 0
+-0.50000 -0.00000 1.50000 0 0
+
+3
+2.00000
+2
+1.00000 1.00000 1.00000 0 0
+-1.00000 1.00000 1.00000 0 0
+
+8
+0.70711
+3
+1.00000 1.00000 1.00000 0 0
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+
+12
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+3
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+24
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+24
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+24
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+3
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+-0.00000 0.50000 1.50000 0 0
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+8
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+
+48
+1.41421
+3
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+6
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+8
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+2
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+6
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+4
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+48
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+24
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+12
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+4
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+6
+1.22474
+4
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+-0.00000 0.50000 1.50000 0 0
+
+8
+1.22474
+4
+1.00000 1.00000 1.00000 0 0
+0.50000 0.50000 1.00000 0 0
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+-0.00000 0.50000 1.50000 0 0
+
diff --git a/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=0.5,0.5_c=1/go b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=0.5,0.5_c=1/go
new file mode 100755
index 0000000..d2a011d
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=0.5,0.5_c=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2 -3=1.5 -4=1.3 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=0.5,0.5_c=1/job.in b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=0.5,0.5_c=1/job.in
new file mode 100755
index 0000000..f7612c3
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=0.5,0.5_c=1/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J C1_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=0.5,0.5_c=1/rndstr.in b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=0.5,0.5_c=1/rndstr.in
new file mode 100644
index 0000000..8c33d0a
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=0.5,0.5_c=1/rndstr.in
@@ -0,0 +1,10 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.25 0.25 0.25 c_A=1
+0.25 0.25 0.75 c_A=1
+
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=0.5,0.5_c=1/rndstrgrp.out b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=0.5,0.5_c=1/rndstrgrp.out
new file mode 100644
index 0000000..2c62e03
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=0.5,0.5_c=1/rndstrgrp.out
@@ -0,0 +1,11 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
+
+0.250000 0.250000 0.250000 c_A=1.000000
+0.250000 0.250000 0.750000 c_A=1.000000
diff --git a/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=0.5,0.5_c=1/sqsparam.in b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=0.5,0.5_c=1/sqsparam.in
new file mode 100644
index 0000000..7831d53
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=0.5,0.5_c=1/sqsparam.in
@@ -0,0 +1 @@
+1 5 1 2
diff --git a/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..a989e29
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out
@@ -0,0 +1,47 @@
+2	0.500000	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.866025	0.000000	0.000000	0.000000
+2	0.866025	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.118034	0.000000	0.000000	0.000000
+2	1.224745	-0.166667	0.000000	-0.166667
+2	1.414214	0.000000	0.000000	0.000000
+2	1.500000	0.000000	0.000000	0.000000
+2	1.500000	0.000000	0.000000	0.000000
+2	1.500000	0.000000	0.000000	0.000000
+2	1.581139	0.000000	0.000000	0.000000
+2	1.658312	0.000000	0.000000	0.000000
+2	1.658312	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.866025	0.000000	0.000000	0.000000
+3	0.866025	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.118034	0.000000	0.000000	0.000000
+3	1.118034	0.000000	0.000000	0.000000
+3	1.118034	0.000000	0.000000	0.000000
+3	1.118034	0.000000	0.000000	0.000000
+3	1.118034	0.000000	0.000000	0.000000
+3	1.118034	0.000000	0.000000	0.000000
+3	1.118034	0.000000	0.000000	0.000000
+3	1.118034	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.866025	0.000000	0.000000	0.000000
+4	0.866025	0.000000	0.000000	0.000000
+4	0.866025	0.000000	0.000000	0.000000
+4	0.866025	0.000000	0.000000	0.000000
+4	0.866025	0.000000	0.000000	0.000000
+4	0.866025	0.000000	0.000000	0.000000
+4	1.000000	0.000000	0.000000	0.000000
+4	1.000000	-0.166667	0.000000	-0.166667
+4	1.000000	0.333333	0.000000	0.333333
+4	1.000000	0.166667	0.000000	0.166667
+4	1.000000	-0.333333	0.000000	-0.333333
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diff --git a/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=1_c=0.5,0.5/bestsqs.out b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=1_c=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..46ddf50
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=1_c=0.5,0.5/bestsqs.out
@@ -0,0 +1,54 @@
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diff --git a/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=1_c=0.5,0.5/clusters.out b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=1_c=0.5,0.5/clusters.out
new file mode 100644
index 0000000..ef00d8f
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=1_c=0.5,0.5/clusters.out
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diff --git a/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=1_c=0.5,0.5/go b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=1_c=0.5,0.5/go
new file mode 100755
index 0000000..6799aa2
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=1_c=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.7 -3=1.2 -4=1 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=1_c=0.5,0.5/job.in b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=1_c=0.5,0.5/job.in
new file mode 100755
index 0000000..f7612c3
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=1_c=0.5,0.5/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J C1_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=1_c=0.5,0.5/rndstr.in b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=1_c=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..c1a3f76
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=1_c=0.5,0.5/rndstr.in
@@ -0,0 +1,10 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.25 0.25 0.25 c_A=0.5,c_B=0.5
+0.25 0.25 0.75 c_A=0.5,c_B=0.5
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=1_c=0.5,0.5/rndstrgrp.out b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=1_c=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..0a0026e
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/sqsdb_lev=1_a=1_c=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,11 @@
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+0.250000 0.250000 0.250000 c_A=0.500000,c_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=1.000000
diff --git a/data/sqsdb/FLUORITE_C1/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestcorr.out b/data/sqsdb/FLUORITE_C1/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..6c9c390
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestcorr.out
@@ -0,0 +1,27 @@
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+2	0.866025	-0.437500	0.000000	-0.437500
+2	0.866025	-0.187500	0.000000	-0.187500
+2	1.000000	-0.333333	0.000000	-0.333333
+2	1.000000	0.166667	0.000000	0.166667
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+3	0.707107	0.000000	0.000000	0.000000
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+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	-0.166667	0.000000	-0.166667
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.125000	0.000000	0.125000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.125000	0.000000	0.125000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+Objective_function= -52.785889
diff --git a/data/sqsdb/FLUORITE_C1/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestsqs.out b/data/sqsdb/FLUORITE_C1/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..17a16f7
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestsqs.out
@@ -0,0 +1,54 @@
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+-0.500000 0.000000 -0.500000 a_A
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diff --git a/data/sqsdb/FLUORITE_C1/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/clusters.out b/data/sqsdb/FLUORITE_C1/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/clusters.out
new file mode 100644
index 0000000..25fb771
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/clusters.out
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diff --git a/data/sqsdb/FLUORITE_C1/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/go b/data/sqsdb/FLUORITE_C1/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/go
new file mode 100755
index 0000000..7d3f1bd
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1 -3=0.8 -4=0.8 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/FLUORITE_C1/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/job.in b/data/sqsdb/FLUORITE_C1/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/job.in
new file mode 100755
index 0000000..daba459
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J C1_lv2
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/FLUORITE_C1/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstr.in b/data/sqsdb/FLUORITE_C1/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..2686a62
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstr.in
@@ -0,0 +1,10 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.25 0.25 0.25 c_A=0.5,c_B=0.5
+0.25 0.25 0.75 c_A=0.5,c_B=0.5
+
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/FLUORITE_C1/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstrgrp.out b/data/sqsdb/FLUORITE_C1/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..23aa4f6
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,11 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+
+-0.250000 -0.250000 -0.250000 c_A=0.500000,c_B=0.500000
+0.250000 0.250000 0.250000 c_A=0.500000,c_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
diff --git a/data/sqsdb/FLUORITE_C1/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/sqsparam.in b/data/sqsdb/FLUORITE_C1/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..b477e9e
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+1 5 1 3
diff --git a/data/sqsdb/FLUORITE_C1/sqsgen.in b/data/sqsdb/FLUORITE_C1/sqsgen.in
new file mode 100644
index 0000000..46d1288
--- /dev/null
+++ b/data/sqsdb/FLUORITE_C1/sqsgen.in
@@ -0,0 +1,4 @@
+level=0 a=1         c=1
+level=1 a=0.5,0.5   c=1
+level=1 a=1         c=0.5,0.5
+level=2 a=0.5,0.5   c=0.5,0.5
diff --git a/data/sqsdb/GA3PT5/go b/data/sqsdb/GA3PT5/go
new file mode 100644
index 0000000..bcb4ee5
--- /dev/null
+++ b/data/sqsdb/GA3PT5/go
@@ -0,0 +1,2 @@
+wycked 65 abehj
+sspp < rndstr.sspp | tail -n +2 > rndstr.skel
diff --git a/data/sqsdb/GA3PT5/parentlat.in b/data/sqsdb/GA3PT5/parentlat.in
new file mode 100644
index 0000000..3fd5b88
--- /dev/null
+++ b/data/sqsdb/GA3PT5/parentlat.in
@@ -0,0 +1 @@
+FCC_A1/sqs_lev=0_a_
diff --git a/data/sqsdb/GA3PT5/rndstr.skel b/data/sqsdb/GA3PT5/rndstr.skel
new file mode 100644
index 0000000..9ffb04e
--- /dev/null
+++ b/data/sqsdb/GA3PT5/rndstr.skel
@@ -0,0 +1,17 @@
+2 2 1 90 90 90
+0.5 -0.5 0
+0.5 0.5 0
+0 0 1
+
+0 0 0 aej
+
+0.25 0.25 0 aej
+0.75 0.25 0 aej
+
+0 0.25 0.5 aej
+0 -0.25 0.5 aej
+
+0.5 0 0 bh
+
+0.25 0 0.5 bh
+-0.25 0 0.5 bh
diff --git a/data/sqsdb/GA3PT5/rndstr.sspp b/data/sqsdb/GA3PT5/rndstr.sspp
new file mode 100644
index 0000000..f35ec24
--- /dev/null
+++ b/data/sqsdb/GA3PT5/rndstr.sspp
@@ -0,0 +1,18 @@
+#const a=2; b=2; c=1;
+{a} {b} {c} {90} {90} {90}
+0.5 -0.5 0
+0.5  0.5 0
+0    0   1
+#const A="aej";
+{0} {0} {0} {A}
+#const E="aej";
+{1/4} {1/4} {0} {E}
+{3/4} {1/4} {0} {E}
+#const y=1./4.; J="aej";
+{0} {y} {1/2} {J}
+{0} {-y} {1/2} {J}
+#const B="bh";
+{1/2} {0} {0} {B}
+#const x=1./4.; H="bh";
+{x} {0} {1/2} {H}
+{-x} {0} {1/2} {H}
diff --git a/data/sqsdb/GA3PT5/sqsdb_lev=0_aej=1_bh=1/bestsqs.out b/data/sqsdb/GA3PT5/sqsdb_lev=0_aej=1_bh=1/bestsqs.out
new file mode 100644
index 0000000..ec7e602
--- /dev/null
+++ b/data/sqsdb/GA3PT5/sqsdb_lev=0_aej=1_bh=1/bestsqs.out
@@ -0,0 +1,14 @@
+2.000000 0.000000 0.000000
+0.000000 2.000000 0.000000
+0.000000 0.000000 1.000000
+0.500000 -0.500000 0.000000
+0.500000 0.500000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.000000 0.000000 aej_A
+0.250000 0.250000 0.000000 aej_A
+0.750000 0.250000 0.000000 aej_A
+0.000000 0.250000 0.500000 aej_A
+-0.000000 -0.250000 0.500000 aej_A
+0.500000 0.000000 0.000000 bh_A
+0.250000 0.000000 0.500000 bh_A
+-0.250000 0.000000 0.500000 bh_A
diff --git a/data/sqsdb/GA3PT5/sqsdb_lev=0_aej=1_bh=1/rndstr.in b/data/sqsdb/GA3PT5/sqsdb_lev=0_aej=1_bh=1/rndstr.in
new file mode 100644
index 0000000..c8ebfa0
--- /dev/null
+++ b/data/sqsdb/GA3PT5/sqsdb_lev=0_aej=1_bh=1/rndstr.in
@@ -0,0 +1,17 @@
+2 2 1 90 90 90
+0.5 -0.5 0
+0.5 0.5 0
+0 0 1
+
+0 0 0 aej_A=1
+
+0.25 0.25 0 aej_A=1
+0.75 0.25 0 aej_A=1
+
+0 0.25 0.5 aej_A=1
+0 -0.25 0.5 aej_A=1
+
+0.5 0 0 bh_A=1
+
+0.25 0 0.5 bh_A=1
+-0.25 0 0.5 bh_A=1
diff --git a/data/sqsdb/GA3PT5/sqsdb_lev=1_aej=0.5,0.5_bh=1/bestcorr.out b/data/sqsdb/GA3PT5/sqsdb_lev=1_aej=0.5,0.5_bh=1/bestcorr.out
new file mode 100644
index 0000000..85bbb0f
--- /dev/null
+++ b/data/sqsdb/GA3PT5/sqsdb_lev=1_aej=0.5,0.5_bh=1/bestcorr.out
@@ -0,0 +1,66 @@
+2	0.707107	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.224745	0.000000	0.000000	0.000000
+2	1.224745	0.500000	0.000000	0.500000
+2	1.224745	-0.500000	0.000000	-0.500000
+2	1.224745	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+4	1.000000	1.000000	0.000000	1.000000
+4	1.000000	0.000000	0.000000	0.000000
+4	1.000000	-1.000000	0.000000	-1.000000
+4	1.000000	-1.000000	0.000000	-1.000000
+4	1.000000	0.000000	0.000000	0.000000
+Objective_function= -48.696379
diff --git a/data/sqsdb/GA3PT5/sqsdb_lev=1_aej=0.5,0.5_bh=1/bestsqs.out b/data/sqsdb/GA3PT5/sqsdb_lev=1_aej=0.5,0.5_bh=1/bestsqs.out
new file mode 100644
index 0000000..bbc4740
--- /dev/null
+++ b/data/sqsdb/GA3PT5/sqsdb_lev=1_aej=0.5,0.5_bh=1/bestsqs.out
@@ -0,0 +1,38 @@
+2.000000 0.000000 0.000000
+0.000000 2.000000 0.000000
+0.000000 0.000000 1.000000
+0.500000 -0.500000 -2.000000
+0.500000 -0.500000 2.000000
+-0.500000 -0.500000 0.000000
+0.000000 -1.000000 -1.000000 aej_A
+0.500000 -1.500000 0.000000 aej_A
+0.000000 -1.000000 0.000000 aej_B
+0.000000 -1.000000 1.000000 aej_B
+0.250000 -0.750000 -1.000000 aej_A
+0.750000 -1.250000 0.000000 aej_B
+0.250000 -0.750000 0.000000 aej_A
+0.250000 -0.750000 1.000000 aej_B
+0.250000 -1.250000 -1.000000 aej_A
+-0.250000 -0.750000 0.000000 aej_A
+0.250000 -1.250000 0.000000 aej_B
+0.250000 -1.250000 1.000000 aej_B
+0.000000 -0.750000 -0.500000 aej_A
+0.500000 -1.250000 0.500000 aej_A
+0.000000 -0.750000 0.500000 aej_B
+0.500000 -1.250000 -0.500000 aej_B
+0.500000 -0.750000 1.500000 aej_B
+0.500000 -0.750000 0.500000 aej_A
+0.500000 -0.750000 -1.500000 aej_B
+0.500000 -0.750000 -0.500000 aej_A
+0.500000 -1.000000 -1.000000 bh_A
+0.000000 -0.500000 0.000000 bh_A
+0.500000 -1.000000 0.000000 bh_A
+0.500000 -1.000000 1.000000 bh_A
+0.250000 -1.000000 -0.500000 bh_A
+0.250000 -1.000000 -1.500000 bh_A
+0.250000 -1.000000 0.500000 bh_A
+0.250000 -1.000000 1.500000 bh_A
+0.750000 -1.000000 -0.500000 bh_A
+0.250000 -0.500000 0.500000 bh_A
+0.750000 -1.000000 0.500000 bh_A
+0.250000 -0.500000 -0.500000 bh_A
diff --git a/data/sqsdb/GA3PT5/sqsdb_lev=1_aej=0.5,0.5_bh=1/clusters.out b/data/sqsdb/GA3PT5/sqsdb_lev=1_aej=0.5,0.5_bh=1/clusters.out
new file mode 100644
index 0000000..0b2b722
--- /dev/null
+++ b/data/sqsdb/GA3PT5/sqsdb_lev=1_aej=0.5,0.5_bh=1/clusters.out
@@ -0,0 +1,436 @@
+4
+0.70711
+2
+0.50000 -0.25000 0.50000 0 0
+0.50000 -0.50000 0.00000 0 0
+
+8
+0.70711
+2
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+0.25000 -0.25000 1.00000 0 0
+
+4
+0.70711
+2
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+0.50000 -0.50000 1.00000 0 0
+
+2
+1.00000
+2
+0.75000 0.25000 1.00000 0 0
+0.75000 0.75000 1.00000 0 0
+
+2
+1.00000
+2
+0.50000 -0.25000 0.50000 0 0
+0.00000 -0.25000 0.50000 0 0
+
+2
+1.00000
+2
+0.75000 0.25000 1.00000 0 0
+0.25000 0.25000 1.00000 0 0
+
+1
+1.00000
+2
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+
+2
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+2
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+
+2
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+2
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+
+1
+1.00000
+2
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+
+1
+1.00000
+2
+0.50000 0.25000 0.50000 0 0
+0.50000 -0.25000 0.50000 0 0
+
+8
+1.22474
+2
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+0.00000 0.00000 0.00000 0 0
+
+8
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+2
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+
+8
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+2
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+
+8
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+2
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+
+4
+1.41421
+2
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+
+4
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+2
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+
+4
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+
+2
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+++ b/data/sqsdb/GA3PT5/sqsgen.in
@@ -0,0 +1,3 @@
+level=0         aej=1            bh=1
+level=1         aej=0.5,0.5            bh=1
+level=1         aej=1            bh=0.5,0.5
diff --git a/data/sqsdb/GAMMA_L12/parentlat.in b/data/sqsdb/GAMMA_L12/parentlat.in
new file mode 100644
index 0000000..3fd5b88
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/parentlat.in
@@ -0,0 +1 @@
+FCC_A1/sqs_lev=0_a_
diff --git a/data/sqsdb/GAMMA_L12/rndstr.skel b/data/sqsdb/GAMMA_L12/rndstr.skel
new file mode 100644
index 0000000..45585a3
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/rndstr.skel
@@ -0,0 +1,11 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0 0.5 0.5 c
+0.5 0 0.5 c
+0.5 0.5 0 c
+
+0 0 0 a
diff --git a/data/sqsdb/GAMMA_L12/rndstr.skel.sspp b/data/sqsdb/GAMMA_L12/rndstr.skel.sspp
new file mode 100644
index 0000000..e07d9ce
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/rndstr.skel.sspp
@@ -0,0 +1,11 @@
+#const a=1;
+{a} {a} {a} {90} {90} {90}
+1 0 0
+0 1 0
+0 0 1
+#const c="c";
+{0} {1/2} {1/2} {c}
+{1/2} {0} {1/2} {c}
+{1/2} {1/2} {0} {c}
+#const a="a";
+{0} {0} {0} {a}
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=0_a=1_c=1/bestsqs.out b/data/sqsdb/GAMMA_L12/sqsdb_lev=0_a=1_c=1/bestsqs.out
new file mode 100644
index 0000000..59c7323
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=0_a=1_c=1/bestsqs.out
@@ -0,0 +1,10 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000 c_A
+0.500000 0.000000 0.500000 c_A
+0.500000 0.500000 0.000000 c_A
+0.000000 0.000000 0.000000 a_A
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=0_a=1_c=1/rndstr.in b/data/sqsdb/GAMMA_L12/sqsdb_lev=0_a=1_c=1/rndstr.in
new file mode 100644
index 0000000..16c8330
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=0_a=1_c=1/rndstr.in
@@ -0,0 +1,11 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0 0.5 0.5 c_A=1
+0.5 0 0.5 c_A=1
+0.5 0.5 0 c_A=1
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=0.5,0.5_c=1/bestcorr.out b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=0.5,0.5_c=1/bestcorr.out
new file mode 100644
index 0000000..d8524cf
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=0.5,0.5_c=1/bestcorr.out
@@ -0,0 +1,10 @@
+2	1.000000	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.732051	0.000000	0.000000	0.000000
+2	2.000000	-0.333333	0.000000	-0.333333
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+4	1.414214	-0.333333	0.000000	-0.333333
+4	1.414214	0.000000	0.000000	0.000000
+4	1.414214	1.000000	0.000000	1.000000
+Objective_function= -5.205880
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=0.5,0.5_c=1/bestsqs.out b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=0.5,0.5_c=1/bestsqs.out
new file mode 100644
index 0000000..6b367fd
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=0.5,0.5_c=1/bestsqs.out
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+-1.000000 1.000000 -1.000000
+1.000000 -1.000000 -1.000000
+-2.000000 -2.000000 0.000000
+-1.000000 -2.000000 -1.000000 a_A
+-2.000000 -1.000000 -1.000000 a_A
+-1.000000 -1.000000 -1.000000 a_B
+-0.000000 -1.000000 -1.000000 a_B
+-1.000000 -0.000000 -1.000000 a_B
+-2.000000 -2.000000 -1.000000 a_B
+-1.000000 -1.000000 -2.000000 a_A
+-2.000000 -2.000000 -2.000000 a_A
+-1.000000 -1.500000 -0.500000 c_A
+-1.000000 -1.500000 -1.500000 c_A
+-1.000000 -0.500000 -0.500000 c_A
+-0.000000 -0.500000 -0.500000 c_A
+-0.000000 -0.500000 -1.500000 c_A
+-2.000000 -1.500000 -0.500000 c_A
+-1.000000 -0.500000 -1.500000 c_A
+-2.000000 -1.500000 -1.500000 c_A
+-1.500000 -1.000000 -1.500000 c_A
+-1.500000 -1.000000 -0.500000 c_A
+-0.500000 -1.000000 -0.500000 c_A
+-0.500000 0.000000 -1.500000 c_A
+-0.500000 -0.000000 -0.500000 c_A
+-1.500000 -2.000000 -0.500000 c_A
+-0.500000 -1.000000 -1.500000 c_A
+-1.500000 -2.000000 -1.500000 c_A
+-0.500000 -1.500000 -1.000000 c_A
+-1.500000 -0.500000 -1.000000 c_A
+-0.500000 -0.500000 -1.000000 c_A
+-1.500000 -2.500000 -1.000000 c_A
+-2.500000 -1.500000 -1.000000 c_A
+-1.500000 -1.500000 -1.000000 c_A
+-0.500000 -0.500000 -2.000000 c_A
+-1.500000 -1.500000 -2.000000 c_A
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=0.5,0.5_c=1/clusters.out b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=0.5,0.5_c=1/clusters.out
new file mode 100644
index 0000000..2b66e2b
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=0.5,0.5_c=1/clusters.out
@@ -0,0 +1,62 @@
+3
+1.00000
+2
+1.00000 1.00000 1.00000 0 0
+1.00000 -0.00000 1.00000 0 0
+
+6
+1.41421
+2
+1.00000 1.00000 1.00000 0 0
+-0.00000 2.00000 1.00000 0 0
+
+4
+1.73205
+2
+1.00000 1.00000 1.00000 0 0
+0.00000 0.00000 0.00000 0 0
+
+3
+2.00000
+2
+1.00000 1.00000 1.00000 0 0
+1.00000 1.00000 -1.00000 0 0
+
+12
+1.41421
+3
+1.00000 1.00000 1.00000 0 0
+-0.00000 1.00000 1.00000 0 0
+-0.00000 2.00000 1.00000 0 0
+
+8
+1.41421
+3
+1.00000 1.00000 1.00000 0 0
+-0.00000 1.00000 2.00000 0 0
+-0.00000 2.00000 1.00000 0 0
+
+3
+1.41421
+4
+1.00000 1.00000 1.00000 0 0
+1.00000 2.00000 1.00000 0 0
+-0.00000 1.00000 1.00000 0 0
+-0.00000 2.00000 1.00000 0 0
+
+8
+1.41421
+4
+1.00000 1.00000 1.00000 0 0
+-0.00000 1.00000 1.00000 0 0
+-0.00000 1.00000 2.00000 0 0
+-0.00000 2.00000 1.00000 0 0
+
+2
+1.41421
+4
+1.00000 1.00000 1.00000 0 0
+1.00000 2.00000 2.00000 0 0
+-0.00000 1.00000 2.00000 0 0
+-0.00000 2.00000 1.00000 0 0
+
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=0.5,0.5_c=1/go b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=0.5,0.5_c=1/go
new file mode 100755
index 0000000..f82fd76
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=0.5,0.5_c=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2.0 -3=1.5 -4=1.5 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=0.5,0.5_c=1/job.in b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=0.5,0.5_c=1/job.in
new file mode 100755
index 0000000..d62f7db
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=0.5,0.5_c=1/job.in
@@ -0,0 +1,10 @@
+#!/bin/bash
+#SBATCH --time=2:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J L12_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=0.5,0.5_c=1/rndstr.in b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=0.5,0.5_c=1/rndstr.in
new file mode 100644
index 0000000..bfb6a24
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=0.5,0.5_c=1/rndstr.in
@@ -0,0 +1,11 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0 0.5 0.5 c_A=1
+0.5 0 0.5 c_A=1
+0.5 0.5 0 c_A=1
+
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=0.5,0.5_c=1/rndstrgrp.out b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=0.5,0.5_c=1/rndstrgrp.out
new file mode 100644
index 0000000..82c3dc2
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=0.5,0.5_c=1/rndstrgrp.out
@@ -0,0 +1,12 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+-0.000000 -0.000000 0.000000 a_A=0.500000,a_B=0.500000
+
+0.000000 0.500000 0.500000 c_A=1.000000
+0.500000 0.000000 0.500000 c_A=1.000000
+0.500000 0.500000 0.000000 c_A=1.000000
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..8aea005
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out
@@ -0,0 +1,42 @@
+2	0.707107	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.224745	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.581139	0.000000	0.000000	0.000000
+2	1.732051	0.000000	0.000000	0.000000
+2	1.870829	0.000000	0.000000	0.000000
+2	2.000000	-1.000000	0.000000	-1.000000
+2	2.000000	-1.000000	0.000000	-1.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+4	1.000000	-0.333333	0.000000	-0.333333
+4	1.000000	0.000000	0.000000	0.000000
+4	1.000000	-0.333333	0.000000	-0.333333
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	0.333333	0.000000	0.333333
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	0.333333	0.000000	0.333333
+Objective_function= -344.981357
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out.0 b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out.0
new file mode 100644
index 0000000..582b04a
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out.0
@@ -0,0 +1,155 @@
+2	2.828427	0.000000	0.000000	0.000000
+2	4.000000	0.000000	0.000000	0.000000
+2	4.000000	0.000000	0.000000	0.000000
+2	4.898979	0.000000	0.000000	0.000000
+2	5.656854	0.000000	0.000000	0.000000
+2	5.656854	0.000000	0.000000	0.000000
+2	6.324555	0.000000	0.000000	0.000000
+2	6.928203	0.000000	0.000000	0.000000
+2	7.483315	0.000000	0.000000	0.000000
+2	8.000000	-0.333333	0.000000	-0.333333
+2	8.000000	-0.333333	0.000000	-0.333333
+2	8.485281	0.000000	0.000000	0.000000
+2	8.485281	0.000000	0.000000	0.000000
+2	8.944272	0.000000	0.000000	0.000000
+2	8.944272	0.000000	0.000000	0.000000
+2	8.944272	0.000000	0.000000	0.000000
+2	9.380832	0.000000	0.000000	0.000000
+2	9.797959	0.000000	0.000000	0.000000
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+2	10.954451	0.000000	0.000000	0.000000
+2	11.313708	-0.333333	0.000000	-0.333333
+2	11.313708	-0.333333	0.000000	-0.333333
+2	11.661904	0.000000	0.000000	0.000000
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diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/bestsqs.out b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..065a31f
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/bestsqs.out
@@ -0,0 +1,38 @@
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diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/clusters.out b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/clusters.out
new file mode 100644
index 0000000..38a46eb
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/clusters.out
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diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/go b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/go
new file mode 100755
index 0000000..d2a011d
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2 -3=1.5 -4=1.3 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/job.in b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/job.in
new file mode 100755
index 0000000..d62f7db
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/job.in
@@ -0,0 +1,10 @@
+#!/bin/bash
+#SBATCH --time=2:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J L12_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/rndstr.in b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..67dfa8f
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/rndstr.in
@@ -0,0 +1,11 @@
+
+1 1 1 90 90 90
+1 0 0
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+
+0 0.5 0.5 c_A=0.5,c_B=0.5
+0.5 0 0.5 c_A=0.5,c_B=0.5
+0.5 0.5 0 c_A=0.5,c_B=0.5
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/rndstrgrp.out b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..7e7018a
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,12 @@
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+
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diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/sqsparam.in b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..f093a2d
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=1_a=1_c=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+2 10 0 3
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestcorr.out b/data/sqsdb/GAMMA_L12/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..ee6ca33
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestcorr.out
@@ -0,0 +1,43 @@
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+Objective_function= -47.281195
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestsqs.out b/data/sqsdb/GAMMA_L12/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..1e214cd
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestsqs.out
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diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/clusters.out b/data/sqsdb/GAMMA_L12/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/clusters.out
new file mode 100644
index 0000000..f62ddfc
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/clusters.out
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diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/go b/data/sqsdb/GAMMA_L12/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/go
new file mode 100755
index 0000000..41b7f49
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.8 -3=1.3 -4=1. -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/job.in b/data/sqsdb/GAMMA_L12/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/job.in
new file mode 100755
index 0000000..79f1a1f
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/job.in
@@ -0,0 +1,10 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J L12_lv2
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstr.in b/data/sqsdb/GAMMA_L12/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..f786f04
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstr.in
@@ -0,0 +1,11 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0 0.5 0.5 c_A=0.5,c_B=0.5
+0.5 0 0.5 c_A=0.5,c_B=0.5
+0.5 0.5 0 c_A=0.5,c_B=0.5
+
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstrgrp.out b/data/sqsdb/GAMMA_L12/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..167e97e
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,12 @@
+1.000000 0.000000 0.000000
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+1.000000 0.000000 0.000000
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+
+0.000000 -0.500000 -0.500000 c_A=0.500000,c_B=0.500000
+-0.500000 0.000000 -0.500000 c_A=0.500000,c_B=0.500000
+-0.500000 0.500000 0.000000 c_A=0.500000,c_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/sqsparam.in b/data/sqsdb/GAMMA_L12/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..7831d53
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+1 5 1 2
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=3_a=0.75,0.25_c=1/bestcorr.out b/data/sqsdb/GAMMA_L12/sqsdb_lev=3_a=0.75,0.25_c=1/bestcorr.out
new file mode 100644
index 0000000..35c16d1
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=3_a=0.75,0.25_c=1/bestcorr.out
@@ -0,0 +1,11 @@
+2	4.000000	0.250000	0.250000	0.000000
+2	5.656854	0.250000	0.250000	0.000000
+2	6.928203	0.250000	0.250000	0.000000
+2	8.000000	0.333333	0.250000	0.083333
+3	5.656854	-0.166667	-0.125000	-0.041667
+3	5.656854	-0.125000	-0.125000	0.000000
+3	6.928203	-0.125000	-0.125000	0.000000
+4	5.656854	0.166667	0.062500	0.104167
+4	5.656854	0.125000	0.062500	0.062500
+4	5.656854	0.000000	0.062500	-0.062500
+Objective_function= -3.030207
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=3_a=0.75,0.25_c=1/bestsqs.out b/data/sqsdb/GAMMA_L12/sqsdb_lev=3_a=0.75,0.25_c=1/bestsqs.out
new file mode 100644
index 0000000..f456758
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=3_a=0.75,0.25_c=1/bestsqs.out
@@ -0,0 +1,70 @@
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+-1.500000 -1.500000 -2.000000 c_A
+-1.500000 0.500000 -1.000000 c_A
+-0.500000 -2.500000 -1.000000 c_A
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=3_a=0.75,0.25_c=1/rndstr.in b/data/sqsdb/GAMMA_L12/sqsdb_lev=3_a=0.75,0.25_c=1/rndstr.in
new file mode 100644
index 0000000..7fe01e1
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=3_a=0.75,0.25_c=1/rndstr.in
@@ -0,0 +1,10 @@
+4 4 4 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0 0.5 0.5 c_A=1
+0.5 0 0.5 c_A=1
+0.5 0.5 0 c_A=1
+
+0 0 0 a_A=0.75,a_B=0.25
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=3_a=0.75,0.25_c=1/rndstrgrp.out b/data/sqsdb/GAMMA_L12/sqsdb_lev=3_a=0.75,0.25_c=1/rndstrgrp.out
new file mode 100644
index 0000000..8acd112
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=3_a=0.75,0.25_c=1/rndstrgrp.out
@@ -0,0 +1,12 @@
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+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+-0.000000 -0.000000 0.000000 a_A=0.750000,a_B=0.250000
+
+0.000000 0.500000 0.500000 c_A=1.000000
+0.500000 0.000000 0.500000 c_A=1.000000
+0.500000 0.500000 0.000000 c_A=1.000000
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=3_a=1_c=0.75,0.25/bestcorr.out b/data/sqsdb/GAMMA_L12/sqsdb_lev=3_a=1_c=0.75,0.25/bestcorr.out
new file mode 100644
index 0000000..6749f6d
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=3_a=1_c=0.75,0.25/bestcorr.out
@@ -0,0 +1,24 @@
+2	2.828427	0.250000	0.250000	0.000000
+2	4.000000	0.250000	0.250000	0.000000
+2	4.000000	0.250000	0.250000	0.000000
+2	4.898979	0.250000	0.250000	0.000000
+2	5.656854	0.250000	0.250000	0.000000
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+2	6.324555	0.250000	0.250000	0.000000
+2	6.928203	0.250000	0.250000	0.000000
+2	7.483315	0.250000	0.250000	0.000000
+2	8.000000	0.500000	0.250000	0.250000
+2	8.000000	0.500000	0.250000	0.250000
+3	2.828427	-0.125000	-0.125000	0.000000
+3	4.000000	-0.166667	-0.125000	-0.041667
+3	4.000000	-0.125000	-0.125000	0.000000
+3	4.898979	-0.135417	-0.125000	-0.010417
+3	4.898979	-0.145833	-0.125000	-0.020833
+3	4.898979	-0.187500	-0.125000	-0.062500
+3	4.898979	-0.125000	-0.125000	0.000000
+3	4.898979	-0.125000	-0.125000	0.000000
+3	4.898979	-0.125000	-0.125000	0.000000
+4	4.000000	0.166667	0.062500	0.104167
+4	4.000000	0.083333	0.062500	0.020833
+4	4.000000	0.000000	0.062500	-0.062500
+Objective_function= -11.279135
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=3_a=1_c=0.75,0.25/bestsqs.out b/data/sqsdb/GAMMA_L12/sqsdb_lev=3_a=1_c=0.75,0.25/bestsqs.out
new file mode 100644
index 0000000..cf09d43
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=3_a=1_c=0.75,0.25/bestsqs.out
@@ -0,0 +1,70 @@
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+-1.000000 -2.000000 -2.000000 a_A
+-4.000000 -2.000000 -2.000000 a_A
+-3.000000 -3.000000 -2.000000 a_A
+-2.000000 -3.000000 -2.000000 a_A
+-1.000000 -3.000000 -2.000000 a_A
+-4.000000 -3.000000 -2.000000 a_A
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=3_a=1_c=0.75,0.25/rndstr.in b/data/sqsdb/GAMMA_L12/sqsdb_lev=3_a=1_c=0.75,0.25/rndstr.in
new file mode 100644
index 0000000..f75be78
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=3_a=1_c=0.75,0.25/rndstr.in
@@ -0,0 +1,10 @@
+4 4 4 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0 0.5 0.5 c_A=0.75,c_B=0.25
+0.5 0 0.5 c_A=0.75,c_B=0.25
+0.5 0.5 0 c_A=0.75,c_B=0.25
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/GAMMA_L12/sqsdb_lev=3_a=1_c=0.75,0.25/rndstrgrp.out b/data/sqsdb/GAMMA_L12/sqsdb_lev=3_a=1_c=0.75,0.25/rndstrgrp.out
new file mode 100644
index 0000000..8b07036
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsdb_lev=3_a=1_c=0.75,0.25/rndstrgrp.out
@@ -0,0 +1,12 @@
+4.000000 0.000000 0.000000
+0.000000 4.000000 0.000000
+0.000000 0.000000 4.000000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+-0.000000 -0.500000 -0.500000 c_A=0.750000,c_B=0.250000
+-0.500000 0.000000 -0.500000 c_A=0.750000,c_B=0.250000
+-0.500000 0.500000 -0.000000 c_A=0.750000,c_B=0.250000
+
+0.000000 0.000000 0.000000 a_A=1.000000
diff --git a/data/sqsdb/GAMMA_L12/sqsgen.in b/data/sqsdb/GAMMA_L12/sqsgen.in
new file mode 100644
index 0000000..0112318
--- /dev/null
+++ b/data/sqsdb/GAMMA_L12/sqsgen.in
@@ -0,0 +1,6 @@
+level=0 a=1         c=1
+level=1 a=0.5,0.5   c=1
+level=1 a=1         c=0.5,0.5
+level=2 a=0.5,0.5   c=0.5,0.5
+level=3 a=0.75,0.25 c=1
+level=3 a=1	    c=0.75,0.25
diff --git a/data/sqsdb/HCP_A3/coord.in b/data/sqsdb/HCP_A3/coord.in
new file mode 100644
index 0000000..48082f7
--- /dev/null
+++ b/data/sqsdb/HCP_A3/coord.in
@@ -0,0 +1 @@
+12
diff --git a/data/sqsdb/HCP_A3/rndstr.skel b/data/sqsdb/HCP_A3/rndstr.skel
new file mode 100644
index 0000000..2a0adfb
--- /dev/null
+++ b/data/sqsdb/HCP_A3/rndstr.skel
@@ -0,0 +1,6 @@
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+0         0         0   c
+0.6666666 0.3333333 0.5 c
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=0_c=1/bestsqs.out b/data/sqsdb/HCP_A3/sqsdb_lev=0_c=1/bestsqs.out
new file mode 100644
index 0000000..534243b
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=0_c=1/bestsqs.out
@@ -0,0 +1,8 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.632990
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+-0.000000 -0.000000 1.000000
+0.000000 0.000000 0.000000 c_A
+0.666667 0.333333 0.500000 c_A
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=0_c=1/rndstr.in b/data/sqsdb/HCP_A3/sqsdb_lev=0_c=1/rndstr.in
new file mode 100644
index 0000000..080f450
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=0_c=1/rndstr.in
@@ -0,0 +1,6 @@
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+0 0 0 c_A=1
+0.6666666 0.3333333 0.5 c_A=1
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=1_c=0.5,0.5/bestcorr.out b/data/sqsdb/HCP_A3/sqsdb_lev=1_c=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..95c4dad
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=1_c=0.5,0.5/bestcorr.out
@@ -0,0 +1,17 @@
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.414217	0.000000	0.000000	0.000000
+2	1.632990	0.000000	0.000000	0.000000
+2	1.732054	-0.083333	0.000000	-0.083333
+2	1.732051	-0.041667	0.000000	-0.041667
+2	1.914852	-0.083333	0.000000	-0.083333
+2	2.000000	-0.166667	0.000000	-0.166667
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.414217	0.020833	0.000000	0.020833
+4	1.000000	0.000000	0.000000	0.000000
+4	1.414217	-0.041667	0.000000	-0.041667
+4	1.414217	0.083333	0.000000	0.083333
+4	1.414217	-0.041667	0.000000	-0.041667
+Objective_function= -6.508587
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=1_c=0.5,0.5/bestsqs.out b/data/sqsdb/HCP_A3/sqsdb_lev=1_c=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..8f2baa5
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=1_c=0.5,0.5/bestsqs.out
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.632990
+-1.000000 2.000000 -1.000000
+-3.000000 -2.000000 1.000000
+3.000000 2.000000 1.000000
+0.000000 2.000000 1.000000 c_B
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+2.000000 2.000000 1.000000 c_A
+-1.000000 2.000000 1.000000 c_B
+-2.000000 1.000000 0.000000 c_A
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+-1.000000 -0.000000 1.000000 c_B
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+-1.000000 1.000000 1.000000 c_A
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+1.000000 1.000000 1.000000 c_A
+-2.333333 0.333333 0.500000 c_B
+-1.333333 0.333333 0.500000 c_A
+-0.333333 0.333333 0.500000 c_A
+-0.333333 2.333333 -0.500000 c_A
+-1.333333 1.333333 0.500000 c_A
+-0.333333 1.333333 0.500000 c_B
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+-1.333333 -0.666667 1.500000 c_A
+-0.333333 0.333333 1.500000 c_B
+-0.333333 2.333333 0.500000 c_B
+-3.333333 -0.666667 0.500000 c_A
+-2.333333 -0.666667 0.500000 c_B
+-1.333333 -0.666667 0.500000 c_B
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=1_c=0.5,0.5/clusters.out b/data/sqsdb/HCP_A3/sqsdb_lev=1_c=0.5,0.5/clusters.out
new file mode 100644
index 0000000..b4a980b
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=1_c=0.5,0.5/clusters.out
@@ -0,0 +1,108 @@
+6
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+6
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+12
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+6
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+24
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+6
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+
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=1_c=0.5,0.5/rndstr.in b/data/sqsdb/HCP_A3/sqsdb_lev=1_c=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..2799b94
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=1_c=0.5,0.5/rndstr.in
@@ -0,0 +1,6 @@
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+0 0 0 c_A=0.5,c_B=0.5
+0.6666666 0.3333333 0.5 c_A=0.5,c_B=0.5
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=1_c=0.5,0.5/rndstrgrp.out b/data/sqsdb/HCP_A3/sqsdb_lev=1_c=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..b70bb74
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=1_c=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,9 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.632990
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.000000 0.000000 0.000000 c_A=0.500000,c_B=0.500000
+0.666667 0.333333 0.500000 c_A=0.500000,c_B=0.500000
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=1_c=0.5,0.5/sqsparam.in b/data/sqsdb/HCP_A3/sqsdb_lev=1_c=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..299a71f
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=1_c=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+5 5
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=2_c=0.75,0.25/bestcorr.out b/data/sqsdb/HCP_A3/sqsdb_lev=2_c=0.75,0.25/bestcorr.out
new file mode 100644
index 0000000..7cd46a2
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=2_c=0.75,0.25/bestcorr.out
@@ -0,0 +1,19 @@
+2	1.000000	0.250000	0.250000	0.000000
+2	1.000000	0.250000	0.250000	0.000000
+2	1.414217	0.250000	0.250000	0.000000
+2	1.632990	0.250000	0.250000	0.000000
+2	1.732054	0.250000	0.250000	0.000000
+2	1.732051	0.250000	0.250000	0.000000
+2	1.914852	0.250000	0.250000	0.000000
+2	2.000000	0.250000	0.250000	0.000000
+3	1.000000	-0.125000	-0.125000	0.000000
+3	1.000000	-0.250000	-0.125000	-0.125000
+3	1.000000	-0.250000	-0.125000	-0.125000
+3	1.414217	-0.125000	-0.125000	0.000000
+3	1.632990	-0.166667	-0.125000	-0.041667
+3	1.632990	-0.083333	-0.125000	0.041667
+4	1.000000	0.125000	0.062500	0.062500
+4	1.414217	0.125000	0.062500	0.062500
+4	1.414217	0.000000	0.062500	-0.062500
+4	1.414217	0.083333	0.062500	0.020833
+Objective_function= -66.219429
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=2_c=0.75,0.25/bestsqs.out b/data/sqsdb/HCP_A3/sqsdb_lev=2_c=0.75,0.25/bestsqs.out
new file mode 100644
index 0000000..9f5d745
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=2_c=0.75,0.25/bestsqs.out
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.632990
+-2.000000 2.000000 -1.000000
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+-0.000000 -1.000000 -1.000000
+-1.000000 2.000000 -2.000000 c_A
+-1.000000 3.000000 -2.000000 c_B
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+0.000000 5.000000 -3.000000 c_A
+-0.333333 2.333333 -1.500000 c_A
+-0.333333 3.333333 -1.500000 c_B
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+-0.333333 0.333333 -0.500000 c_B
+0.666667 4.333333 -2.500000 c_A
+-1.333333 2.333333 -1.500000 c_A
+-0.333333 0.333333 -1.500000 c_A
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+-0.333333 1.333333 -1.500000 c_A
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+-0.333333 3.333333 -2.500000 c_A
+0.666667 2.333333 -1.500000 c_A
+-0.333333 4.333333 -2.500000 c_A
+-1.333333 1.333333 -1.500000 c_A
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=2_c=0.75,0.25/clusters.out b/data/sqsdb/HCP_A3/sqsdb_lev=2_c=0.75,0.25/clusters.out
new file mode 100644
index 0000000..f50b535
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=2_c=0.75,0.25/clusters.out
@@ -0,0 +1,122 @@
+6
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+
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=2_c=0.75,0.25/go b/data/sqsdb/HCP_A3/sqsdb_lev=2_c=0.75,0.25/go
new file mode 100755
index 0000000..e4d55b9
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=2_c=0.75,0.25/go
@@ -0,0 +1,2 @@
+#!/bin/sh
+corrdump -nop -noe -2=2.0 -3=1.7 -4=1.5  -ro -l=rndstr.in  -clus ; getclus
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=2_c=0.75,0.25/job.in b/data/sqsdb/HCP_A3/sqsdb_lev=2_c=0.75,0.25/job.in
new file mode 100755
index 0000000..bbcf2d6
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=2_c=0.75,0.25/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -wr=20 -wn=0.75 -wd=1 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=2_c=0.75,0.25/rndstr.in b/data/sqsdb/HCP_A3/sqsdb_lev=2_c=0.75,0.25/rndstr.in
new file mode 100644
index 0000000..386b693
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=2_c=0.75,0.25/rndstr.in
@@ -0,0 +1,6 @@
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diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=2_c=0.75,0.25/rndstrgrp.out b/data/sqsdb/HCP_A3/sqsdb_lev=2_c=0.75,0.25/rndstrgrp.out
new file mode 100644
index 0000000..098f555
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=2_c=0.75,0.25/rndstrgrp.out
@@ -0,0 +1,9 @@
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diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=3_c=0.33333,0.33333,0.33333/bestcorr.out b/data/sqsdb/HCP_A3/sqsdb_lev=3_c=0.33333,0.33333,0.33333/bestcorr.out
new file mode 100644
index 0000000..7ef34db
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=3_c=0.33333,0.33333,0.33333/bestcorr.out
@@ -0,0 +1,50 @@
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diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=3_c=0.33333,0.33333,0.33333/bestsqs.out b/data/sqsdb/HCP_A3/sqsdb_lev=3_c=0.33333,0.33333,0.33333/bestsqs.out
new file mode 100644
index 0000000..c9990f2
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=3_c=0.33333,0.33333,0.33333/bestsqs.out
@@ -0,0 +1,54 @@
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diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=3_c=0.33333,0.33333,0.33333/clusters.out b/data/sqsdb/HCP_A3/sqsdb_lev=3_c=0.33333,0.33333,0.33333/clusters.out
new file mode 100644
index 0000000..9f0ea05
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=3_c=0.33333,0.33333,0.33333/clusters.out
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diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=3_c=0.33333,0.33333,0.33333/go b/data/sqsdb/HCP_A3/sqsdb_lev=3_c=0.33333,0.33333,0.33333/go
new file mode 100755
index 0000000..c283348
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=3_c=0.33333,0.33333,0.33333/go
@@ -0,0 +1,2 @@
+#!/bin/sh
+corrdump -nop -noe -2=1.8 -3=1.5 -4=1.2  -ro -l=rndstr.in  -clus ; getclus
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=3_c=0.33333,0.33333,0.33333/job.in b/data/sqsdb/HCP_A3/sqsdb_lev=3_c=0.33333,0.33333,0.33333/job.in
new file mode 100755
index 0000000..f86154a
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=3_c=0.33333,0.33333,0.33333/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -wr=10 -wn=0.75 -wd=1 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=3_c=0.33333,0.33333,0.33333/rndstr.in b/data/sqsdb/HCP_A3/sqsdb_lev=3_c=0.33333,0.33333,0.33333/rndstr.in
new file mode 100644
index 0000000..21123dd
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=3_c=0.33333,0.33333,0.33333/rndstr.in
@@ -0,0 +1,6 @@
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+0 0 0 c_A=0.33333,c_B=0.33333,c_C=0.33333
+0.6666666 0.3333333 0.5 c_A=0.33333,c_B=0.33333,c_C=0.33333
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=3_c=0.33333,0.33333,0.33333/rndstrgrp.out b/data/sqsdb/HCP_A3/sqsdb_lev=3_c=0.33333,0.33333,0.33333/rndstrgrp.out
new file mode 100644
index 0000000..b9659fd
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=3_c=0.33333,0.33333,0.33333/rndstrgrp.out
@@ -0,0 +1,9 @@
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+0.000000 0.000000 0.000000 c_A=0.333330,c_B=0.333330,c_C=0.333330
+0.666667 0.333333 0.500000 c_A=0.333330,c_B=0.333330,c_C=0.333330
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=3_c=0.33333,0.33333,0.33333/sqsparam.in b/data/sqsdb/HCP_A3/sqsdb_lev=3_c=0.33333,0.33333,0.33333/sqsparam.in
new file mode 100644
index 0000000..71b2aa8
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=3_c=0.33333,0.33333,0.33333/sqsparam.in
@@ -0,0 +1 @@
+20 0.5 1 5
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=4_c=0.5,0.25,0.25/bestcorr.out b/data/sqsdb/HCP_A3/sqsdb_lev=4_c=0.5,0.25,0.25/bestcorr.out
new file mode 100644
index 0000000..c8ad5fc
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=4_c=0.5,0.25,0.25/bestcorr.out
@@ -0,0 +1,50 @@
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+2	1.632990	-0.007813	0.062500	-0.070313
+2	1.632990	-0.081190	0.000000	-0.081190
+2	1.632990	0.023438	0.000000	0.023438
+2	1.732054	0.062500	0.062500	0.000000
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+3	1.000000	-0.050781	-0.015625	-0.035156
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+4	1.000000	-0.006766	0.000000	-0.006766
+4	1.000000	0.030446	0.000000	0.030446
+4	1.000000	0.000000	0.000000	0.000000
+Objective_function= -29.436692
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=4_c=0.5,0.25,0.25/bestsqs.out b/data/sqsdb/HCP_A3/sqsdb_lev=4_c=0.5,0.25,0.25/bestsqs.out
new file mode 100644
index 0000000..208d69c
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=4_c=0.5,0.25,0.25/bestsqs.out
@@ -0,0 +1,38 @@
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diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=4_c=0.5,0.25,0.25/clusters.out b/data/sqsdb/HCP_A3/sqsdb_lev=4_c=0.5,0.25,0.25/clusters.out
new file mode 100644
index 0000000..9f0ea05
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=4_c=0.5,0.25,0.25/clusters.out
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diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=4_c=0.5,0.25,0.25/go b/data/sqsdb/HCP_A3/sqsdb_lev=4_c=0.5,0.25,0.25/go
new file mode 100755
index 0000000..c283348
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=4_c=0.5,0.25,0.25/go
@@ -0,0 +1,2 @@
+#!/bin/sh
+corrdump -nop -noe -2=1.8 -3=1.5 -4=1.2  -ro -l=rndstr.in  -clus ; getclus
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=4_c=0.5,0.25,0.25/job.in b/data/sqsdb/HCP_A3/sqsdb_lev=4_c=0.5,0.25,0.25/job.in
new file mode 100755
index 0000000..5900402
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=4_c=0.5,0.25,0.25/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -wr=10 -wn=0.75 -wd=1 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=4_c=0.5,0.25,0.25/rndstr.in b/data/sqsdb/HCP_A3/sqsdb_lev=4_c=0.5,0.25,0.25/rndstr.in
new file mode 100644
index 0000000..8edb730
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=4_c=0.5,0.25,0.25/rndstr.in
@@ -0,0 +1,6 @@
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+0 0 0 c_A=0.5,c_B=0.25,c_C=0.25
+0.6666666 0.3333333 0.5 c_A=0.5,c_B=0.25,c_C=0.25
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=4_c=0.5,0.25,0.25/rndstrgrp.out b/data/sqsdb/HCP_A3/sqsdb_lev=4_c=0.5,0.25,0.25/rndstrgrp.out
new file mode 100644
index 0000000..b27d79f
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=4_c=0.5,0.25,0.25/rndstrgrp.out
@@ -0,0 +1,9 @@
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+
+0.000000 0.000000 0.000000 c_A=0.500000,c_B=0.250000,c_C=0.250000
+0.666667 0.333333 0.500000 c_A=0.500000,c_B=0.250000,c_C=0.250000
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.625,0.375/bestcorr.out b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.625,0.375/bestcorr.out
new file mode 100644
index 0000000..a689332
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.625,0.375/bestcorr.out
@@ -0,0 +1,19 @@
+2	1.000000	0.062500	0.062500	0.000000
+2	1.000000	0.062500	0.062500	0.000000
+2	1.414217	0.062500	0.062500	0.000000
+2	1.632990	0.062500	0.062500	0.000000
+2	1.732054	0.062500	0.062500	0.000000
+2	1.732051	0.062500	0.062500	0.000000
+2	1.914852	0.062500	0.062500	0.000000
+2	2.000000	0.020833	0.062500	-0.041667
+3	1.000000	-0.020833	-0.015625	-0.005208
+3	1.000000	-0.062500	-0.015625	-0.046875
+3	1.000000	-0.062500	-0.015625	-0.046875
+3	1.414217	-0.010417	-0.015625	0.005208
+3	1.632990	-0.062500	-0.015625	-0.046875
+3	1.632990	0.020833	-0.015625	0.036458
+4	1.000000	0.000000	0.003906	-0.003906
+4	1.414217	0.020833	0.003906	0.016927
+4	1.414217	-0.020833	0.003906	-0.024740
+4	1.414217	0.000000	0.003906	-0.003906
+Objective_function= -39.984248
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.625,0.375/bestsqs.out b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.625,0.375/bestsqs.out
new file mode 100644
index 0000000..57f0a35
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.625,0.375/bestsqs.out
@@ -0,0 +1,70 @@
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diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.625,0.375/clusters.out b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.625,0.375/clusters.out
new file mode 100644
index 0000000..4ac30d6
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.625,0.375/clusters.out
@@ -0,0 +1,122 @@
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diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.625,0.375/go b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.625,0.375/go
new file mode 100755
index 0000000..e4d55b9
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.625,0.375/go
@@ -0,0 +1,2 @@
+#!/bin/sh
+corrdump -nop -noe -2=2.0 -3=1.7 -4=1.5  -ro -l=rndstr.in  -clus ; getclus
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.625,0.375/job.in b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.625,0.375/job.in
new file mode 100755
index 0000000..45c7b28
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.625,0.375/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=64 -wr=10 -wn=1.0 -wd=2 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.625,0.375/rndstr.in b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.625,0.375/rndstr.in
new file mode 100644
index 0000000..2649c91
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.625,0.375/rndstr.in
@@ -0,0 +1,6 @@
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+0 0 0 c_A=0.625,c_B=0.375
+0.6666666 0.3333333 0.5 c_A=0.625,c_B=0.375
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.625,0.375/rndstrgrp.out b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.625,0.375/rndstrgrp.out
new file mode 100644
index 0000000..6cfaa7a
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.625,0.375/rndstrgrp.out
@@ -0,0 +1,9 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.632990
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.000000 0.000000 0.000000 c_A=0.625000,c_B=0.375000
+0.666667 0.333333 0.500000 c_A=0.625000,c_B=0.375000
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.875,0.125/bestcorr.out b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.875,0.125/bestcorr.out
new file mode 100644
index 0000000..7b2d999
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.875,0.125/bestcorr.out
@@ -0,0 +1,19 @@
+2	1.000000	0.562500	0.562500	0.000000
+2	1.000000	0.562500	0.562500	0.000000
+2	1.414217	0.562500	0.562500	0.000000
+2	1.632990	0.562500	0.562500	0.000000
+2	1.732054	0.562500	0.562500	0.000000
+2	1.732051	0.562500	0.562500	0.000000
+2	1.914852	0.562500	0.562500	0.000000
+2	2.000000	0.562500	0.562500	0.000000
+3	1.000000	-0.416667	-0.421875	0.005208
+3	1.000000	-0.437500	-0.421875	-0.015625
+3	1.000000	-0.437500	-0.421875	-0.015625
+3	1.414217	-0.427083	-0.421875	-0.005208
+3	1.632990	-0.437500	-0.421875	-0.015625
+3	1.632990	-0.437500	-0.421875	-0.015625
+4	1.000000	0.312500	0.316406	-0.003906
+4	1.414217	0.333333	0.316406	0.016927
+4	1.414217	0.333333	0.316406	0.016927
+4	1.414217	0.312500	0.316406	-0.003906
+Objective_function= -49.993059
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.875,0.125/bestsqs.out b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.875,0.125/bestsqs.out
new file mode 100644
index 0000000..0542c47
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.875,0.125/bestsqs.out
@@ -0,0 +1,70 @@
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+4.666667 -1.666667 1.500000 c_A
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.875,0.125/clusters.out b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.875,0.125/clusters.out
new file mode 100644
index 0000000..f50b535
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.875,0.125/clusters.out
@@ -0,0 +1,122 @@
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diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.875,0.125/go b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.875,0.125/go
new file mode 100755
index 0000000..e4d55b9
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.875,0.125/go
@@ -0,0 +1,2 @@
+#!/bin/sh
+corrdump -nop -noe -2=2.0 -3=1.7 -4=1.5  -ro -l=rndstr.in  -clus ; getclus
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.875,0.125/job.in b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.875,0.125/job.in
new file mode 100755
index 0000000..45c7b28
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.875,0.125/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=64 -wr=10 -wn=1.0 -wd=2 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.875,0.125/rndstr.in b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.875,0.125/rndstr.in
new file mode 100644
index 0000000..a647381
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.875,0.125/rndstr.in
@@ -0,0 +1,6 @@
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+0 0 0 c_A=0.875,c_B=0.125
+0.6666666 0.3333333 0.5 c_A=0.875,c_B=0.125
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.875,0.125/rndstrgrp.out b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.875,0.125/rndstrgrp.out
new file mode 100644
index 0000000..2fb458a
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=5_c=0.875,0.125/rndstrgrp.out
@@ -0,0 +1,9 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
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+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.000000 0.000000 0.000000 c_A=0.875000,c_B=0.125000
+0.666667 0.333333 0.500000 c_A=0.875000,c_B=0.125000
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=6_c=0.75,0.125,0.125/bestcorr.out b/data/sqsdb/HCP_A3/sqsdb_lev=6_c=0.75,0.125,0.125/bestcorr.out
new file mode 100644
index 0000000..3949f88
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=6_c=0.75,0.125,0.125/bestcorr.out
@@ -0,0 +1,50 @@
+2	1.000000	0.390625	0.390625	0.000000
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+2	1.000000	-0.000000	0.000000	-0.000000
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+2	1.632990	0.320312	0.390625	-0.070312
+2	1.632990	0.000000	0.000000	0.000000
+2	1.632990	0.023437	0.000000	0.023437
+2	1.732054	0.378906	0.390625	-0.011719
+2	1.732054	-0.013532	0.000000	-0.013532
+2	1.732054	0.003906	0.000000	0.003906
+2	1.732051	0.437500	0.390625	0.046875
+2	1.732051	0.040595	0.000000	0.040595
+2	1.732051	0.000000	0.000000	-0.000000
+2	1.732051	-0.007812	0.000000	-0.007812
+3	1.000000	-0.252930	-0.244141	-0.008789
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+3	1.000000	0.002930	-0.000000	0.002930
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+3	1.000000	0.008457	-0.000000	0.008457
+3	1.000000	-0.244141	-0.244141	0.000000
+3	1.000000	0.010149	-0.000000	0.010149
+3	1.000000	-0.005859	-0.000000	-0.005859
+3	1.000000	-0.010149	-0.000000	-0.010149
+3	1.000000	-0.296875	-0.244141	-0.052734
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+3	1.414217	-0.252930	-0.244141	-0.008789
+3	1.414217	0.010149	-0.000000	0.010149
+3	1.414217	0.005074	-0.000000	0.005074
+3	1.414217	0.005859	-0.000000	0.005859
+3	1.414217	-0.005074	-0.000000	-0.005074
+3	1.414217	0.000000	-0.000000	0.000000
+3	1.414217	0.002930	-0.000000	0.002930
+3	1.414217	0.003383	-0.000000	0.003383
+4	1.000000	0.159180	0.152588	0.006592
+4	1.000000	-0.015223	0.000000	-0.015223
+4	1.000000	-0.020297	0.000000	-0.020297
+4	1.000000	-0.005859	0.000000	-0.005859
+4	1.000000	0.002930	0.000000	0.002930
+4	1.000000	-0.008457	0.000000	-0.008457
+4	1.000000	0.010149	0.000000	0.010149
+4	1.000000	0.000000	0.000000	-0.000000
+Objective_function= -29.446962
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=6_c=0.75,0.125,0.125/bestsqs.out b/data/sqsdb/HCP_A3/sqsdb_lev=6_c=0.75,0.125,0.125/bestsqs.out
new file mode 100644
index 0000000..3418af2
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=6_c=0.75,0.125,0.125/bestsqs.out
@@ -0,0 +1,70 @@
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+-0.000000 -2.000000 -2.000000
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diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=6_c=0.75,0.125,0.125/clusters.out b/data/sqsdb/HCP_A3/sqsdb_lev=6_c=0.75,0.125,0.125/clusters.out
new file mode 100644
index 0000000..e46e047
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=6_c=0.75,0.125,0.125/clusters.out
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diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=6_c=0.75,0.125,0.125/go b/data/sqsdb/HCP_A3/sqsdb_lev=6_c=0.75,0.125,0.125/go
new file mode 100755
index 0000000..6229c2d
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=6_c=0.75,0.125,0.125/go
@@ -0,0 +1,3 @@
+#!/bin/sh
+corrdump -nop -noe -2=1.8 -3=1.5 -4=1.2  -ro -l=rndstr.in  -clus ; getclus
+mcsqs -n=32  -wr=10 -wn=0.75 -wd=1
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=6_c=0.75,0.125,0.125/job.in b/data/sqsdb/HCP_A3/sqsdb_lev=6_c=0.75,0.125,0.125/job.in
new file mode 100755
index 0000000..1d2a61e
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=6_c=0.75,0.125,0.125/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=64 -wr=10 -wn=0.75 -wd=1 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=6_c=0.75,0.125,0.125/rndstr.in b/data/sqsdb/HCP_A3/sqsdb_lev=6_c=0.75,0.125,0.125/rndstr.in
new file mode 100644
index 0000000..8d0885d
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=6_c=0.75,0.125,0.125/rndstr.in
@@ -0,0 +1,6 @@
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+0 0 0 c_A=0.75,c_B=0.125,c_C=0.125
+0.6666666 0.3333333 0.5 c_A=0.75,c_B=0.125,c_C=0.125
diff --git a/data/sqsdb/HCP_A3/sqsdb_lev=6_c=0.75,0.125,0.125/rndstrgrp.out b/data/sqsdb/HCP_A3/sqsdb_lev=6_c=0.75,0.125,0.125/rndstrgrp.out
new file mode 100644
index 0000000..98646c0
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsdb_lev=6_c=0.75,0.125,0.125/rndstrgrp.out
@@ -0,0 +1,9 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.632990
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.000000 0.000000 0.000000 c_A=0.750000,c_B=0.125000,c_C=0.125000
+0.666667 0.333333 0.500000 c_A=0.750000,c_B=0.125000,c_C=0.125000
diff --git a/data/sqsdb/HCP_A3/sqsgen.in b/data/sqsdb/HCP_A3/sqsgen.in
new file mode 100644
index 0000000..536b9c0
--- /dev/null
+++ b/data/sqsdb/HCP_A3/sqsgen.in
@@ -0,0 +1,8 @@
+level=0         c=1
+level=1         c=0.5,0.5
+level=2         c=0.75,0.25
+level=3		c=0.33333,0.33333,0.33333
+level=4         c=0.5,0.25,0.25
+level=5		c=0.875,0.125
+level=5		c=0.625,0.375
+level=6		c=0.75,0.125,0.125
diff --git a/data/sqsdb/HEUSLER_D022/parentlat.in b/data/sqsdb/HEUSLER_D022/parentlat.in
new file mode 100644
index 0000000..3fd5b88
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/parentlat.in
@@ -0,0 +1 @@
+FCC_A1/sqs_lev=0_a_
diff --git a/data/sqsdb/HEUSLER_D022/rndstr.skel b/data/sqsdb/HEUSLER_D022/rndstr.skel
new file mode 100644
index 0000000..73ab486
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/rndstr.skel
@@ -0,0 +1,12 @@
+
+1 1 2 90 90 90
+-0.5 0.5 0.5
+ 0.5 -0.5 0.5
+ 0.5 0.5 -0.5
+
+0 0.5 0.25 d
+0.5 0 0.25 d
+
+0 0 0.5 b
+
+0 0 0 a
diff --git a/data/sqsdb/HEUSLER_D022/rndstr.skel.sspp b/data/sqsdb/HEUSLER_D022/rndstr.skel.sspp
new file mode 100644
index 0000000..143fd73
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/rndstr.skel.sspp
@@ -0,0 +1,12 @@
+#const a=1; c=2;
+{a} {a} {c} {90} {90} {90}
+-0.5  0.5  0.5
+ 0.5 -0.5  0.5
+ 0.5  0.5 -0.5
+#const d="d";
+{0} {1/2} {1/4} {d}
+{1/2} {0} {1/4} {d}
+#const b="b";
+{0} {0} {1/2} {b}
+#const a="a";
+{0} {0} {0} {a}
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=0_a=1_b=1_d=1/bestsqs.out b/data/sqsdb/HEUSLER_D022/sqsdb_lev=0_a=1_b=1_d=1/bestsqs.out
new file mode 100644
index 0000000..2d96ae2
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=0_a=1_b=1_d=1/bestsqs.out
@@ -0,0 +1,10 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 2.000000
+-0.500000 0.500000 0.500000
+0.500000 -0.500000 0.500000
+0.500000 0.500000 -0.500000
+0.000000 0.500000 0.250000 d_A
+0.500000 0.000000 0.250000 d_A
+0.000000 0.000000 0.500000 b_A
+0.000000 0.000000 0.000000 a_A
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=0_a=1_b=1_d=1/rndstr.in b/data/sqsdb/HEUSLER_D022/sqsdb_lev=0_a=1_b=1_d=1/rndstr.in
new file mode 100644
index 0000000..edd3dff
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=0_a=1_b=1_d=1/rndstr.in
@@ -0,0 +1,12 @@
+
+1 1 2 90 90 90
+-0.5 0.5 0.5
+ 0.5 -0.5 0.5
+ 0.5 0.5 -0.5
+
+0 0.5 0.25 d_A=1
+0.5 0 0.25 d_A=1
+
+0 0 0.5 b_A=1
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/bestcorr.out b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/bestcorr.out
new file mode 100644
index 0000000..51c1ca4
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/bestcorr.out
@@ -0,0 +1,13 @@
+2	1.000000	0.000000	0.000000	0.000000
+2	1.224745	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.870829	0.000000	0.000000	0.000000
+2	2.000000	-1.000000	0.000000	-1.000000
+2	2.000000	-1.000000	0.000000	-1.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+4	1.224745	-1.000000	0.000000	-1.000000
+4	1.414214	-1.000000	0.000000	-1.000000
+4	1.414214	0.000000	0.000000	0.000000
+Objective_function= -147.454469
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/bestsqs.out b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/bestsqs.out
new file mode 100644
index 0000000..c316fcc
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/bestsqs.out
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 2.000000
+1.500000 0.500000 -0.500000
+-0.500000 -1.500000 -0.500000
+-1.500000 1.500000 -0.500000
+-1.000000 0.000000 -1.000000 a_B
+-0.500000 -0.500000 -0.500000 a_A
+-0.000000 -0.000000 -1.000000 a_B
+-0.500000 0.500000 -0.500000 a_B
+-1.000000 1.000000 -1.000000 a_A
+-0.500000 0.500000 -1.500000 a_A
+0.000000 1.000000 -1.000000 a_B
+0.500000 0.500000 -0.500000 a_A
+-0.500000 0.000000 -0.750000 d_A
+-1.500000 1.000000 -0.750000 d_A
+0.500000 -0.000000 -0.750000 d_A
+-0.500000 -1.000000 -0.750000 d_A
+-0.500000 1.000000 -0.750000 d_A
+0.000000 0.500000 -1.250000 d_A
+0.500000 1.000000 -0.750000 d_A
+-1.000000 0.500000 -1.250000 d_A
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+-1.000000 1.500000 -0.750000 d_A
+-0.500000 1.000000 -1.250000 d_A
+-1.000000 -0.500000 -0.750000 d_A
+-0.000000 0.500000 -0.750000 d_A
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+-1.000000 0.500000 -0.750000 d_A
+0.500000 0.500000 -1.000000 b_A
+-0.500000 1.500000 -1.000000 b_A
+-0.000000 -0.000000 -0.500000 b_A
+0.500000 -0.500000 -1.000000 b_A
+-1.000000 1.000000 -0.500000 b_A
+-0.500000 0.500000 -1.000000 b_A
+-0.500000 -0.500000 -1.000000 b_A
+-1.500000 0.500000 -1.000000 b_A
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/clusters.out b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/clusters.out
new file mode 100644
index 0000000..1c5781f
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/clusters.out
@@ -0,0 +1,81 @@
+2
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+
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+1.00000 -1.00000 0.00000 0 0
+
+2
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+1
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+2
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+8
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+
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/go b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/go
new file mode 100755
index 0000000..f82fd76
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2.0 -3=1.5 -4=1.5 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/job.in b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/job.in
new file mode 100755
index 0000000..5e99f4c
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/job.in
@@ -0,0 +1,9 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J D022_lv1
+
+for (( id=0 ; id<8 ; id++ )); do
+    mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/rndstr.in b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/rndstr.in
new file mode 100644
index 0000000..a2ebd7c
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/rndstr.in
@@ -0,0 +1,12 @@
+
+1 1 2 90 90 90
+-0.5 0.5 0.5
+ 0.5 -0.5 0.5
+ 0.5 0.5 -0.5
+
+0 0.5 0.25 d_A=1
+0.5 0 0.25 d_A=1
+
+0 0 0.5 b_A=1
+
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/rndstrgrp.out b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/rndstrgrp.out
new file mode 100644
index 0000000..ed45239
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/rndstrgrp.out
@@ -0,0 +1,13 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 2.000000
+-0.500000 0.500000 0.500000
+0.500000 -0.500000 0.500000
+0.500000 0.500000 -0.500000
+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
+
+0.500000 0.000000 0.250000 d_A=1.000000
+0.500000 -0.000000 0.750000 d_A=1.000000
+
+0.000000 0.000000 0.500000 b_A=1.000000
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/bestcorr.out b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/bestcorr.out
new file mode 100644
index 0000000..de17dd6
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/bestcorr.out
@@ -0,0 +1,13 @@
+2	1.000000	0.000000	0.000000	0.000000
+2	1.224745	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.870829	0.000000	0.000000	0.000000
+2	2.000000	-1.000000	0.000000	-1.000000
+2	2.000000	-1.000000	0.000000	-1.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+4	1.224745	-1.000000	0.000000	-1.000000
+4	1.414214	-1.000000	0.000000	-1.000000
+4	1.414214	0.000000	0.000000	0.000000
+Objective_function= -4.861109
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/bestsqs.out b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/bestsqs.out
new file mode 100644
index 0000000..5ebdd6e
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/bestsqs.out
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
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+0.500000 -2.500000 -0.500000
+-0.500000 0.500000 -0.500000
+0.500000 -1.500000 -1.000000 b_B
+2.500000 -1.500000 -1.000000 b_A
+0.000000 0.000000 -0.500000 b_A
+2.500000 -2.500000 -1.000000 b_B
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+1.500000 -0.500000 -1.000000 b_B
+1.500000 -2.500000 -1.000000 b_A
+1.500000 -2.000000 -0.750000 d_A
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+2.000000 -1.500000 -1.250000 d_A
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diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/clusters.out b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/clusters.out
new file mode 100644
index 0000000..4acd71f
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/clusters.out
@@ -0,0 +1,81 @@
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+1
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+-0.50000 1.50000 0.00000 0 0
+
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/go b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/go
new file mode 100755
index 0000000..f82fd76
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2.0 -3=1.5 -4=1.5 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/job.in b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/job.in
new file mode 100755
index 0000000..5e99f4c
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/job.in
@@ -0,0 +1,9 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J D022_lv1
+
+for (( id=0 ; id<8 ; id++ )); do
+    mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/rndstr.in b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/rndstr.in
new file mode 100644
index 0000000..348dfb2
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/rndstr.in
@@ -0,0 +1,12 @@
+
+1 1 2 90 90 90
+-0.5 0.5 0.5
+ 0.5 -0.5 0.5
+ 0.5 0.5 -0.5
+
+0 0.5 0.25 d_A=1
+0.5 0 0.25 d_A=1
+
+0 0 0.5 b_A=0.5,b_B=0.5
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/rndstrgrp.out b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/rndstrgrp.out
new file mode 100644
index 0000000..896fd9a
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/rndstrgrp.out
@@ -0,0 +1,13 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 2.000000
+-0.500000 0.500000 0.500000
+0.500000 -0.500000 0.500000
+0.500000 0.500000 -0.500000
+
+-0.000000 0.000000 0.500000 b_A=0.500000,b_B=0.500000
+
+0.500000 0.000000 0.250000 d_A=1.000000
+0.500000 -0.000000 -0.250000 d_A=1.000000
+
+0.000000 0.000000 0.000000 a_A=1.000000
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/bestcorr.out b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..fa7299d
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/bestcorr.out
@@ -0,0 +1,31 @@
+2	0.707107	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.224745	0.000000	0.000000	0.000000
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+2	1.414214	0.000000	0.000000	0.000000
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+2	1.581139	0.000000	0.000000	0.000000
+2	1.732051	0.000000	0.000000	0.000000
+2	1.870829	0.000000	0.000000	0.000000
+2	2.000000	-1.000000	0.000000	-1.000000
+2	2.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+4	1.000000	1.000000	0.000000	1.000000
+4	1.224745	-0.500000	0.000000	-0.500000
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	0.000000	0.000000	0.000000
+Objective_function= -6.984861
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/bestsqs.out b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..26ee535
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/bestsqs.out
@@ -0,0 +1,38 @@
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diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/clusters.out b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/clusters.out
new file mode 100644
index 0000000..a69f7e5
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/clusters.out
@@ -0,0 +1,204 @@
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diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/go b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/go
new file mode 100755
index 0000000..e61c2af
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2.0 -3=1.5 -4=1.3 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/job.in b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/job.in
new file mode 100755
index 0000000..5e99f4c
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/job.in
@@ -0,0 +1,9 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J D022_lv1
+
+for (( id=0 ; id<8 ; id++ )); do
+    mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/rndstr.in b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..557ab68
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/rndstr.in
@@ -0,0 +1,12 @@
+
+1 1 2 90 90 90
+-0.5 0.5 0.5
+ 0.5 -0.5 0.5
+ 0.5 0.5 -0.5
+
+0 0.5 0.25 d_A=0.5,d_B=0.5
+0.5 0 0.25 d_A=0.5,d_B=0.5
+
+0 0 0.5 b_A=1
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/rndstrgrp.out b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..be16513
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,13 @@
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+
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diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/bestcorr.out b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/bestcorr.out
new file mode 100644
index 0000000..e1b47e5
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/bestcorr.out
@@ -0,0 +1,42 @@
+2	0.707107	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
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+2	1.581139	0.000000	0.000000	0.000000
+2	1.732051	0.000000	0.000000	0.000000
+2	1.870829	0.000000	0.000000	0.000000
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+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	1.000000	0.000000	1.000000
+4	1.224745	0.000000	0.000000	0.000000
+4	1.224745	1.000000	0.000000	1.000000
+Objective_function= -6.896068
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/bestsqs.out b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/bestsqs.out
new file mode 100644
index 0000000..1f3f153
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/bestsqs.out
@@ -0,0 +1,38 @@
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diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/clusters.out b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/clusters.out
new file mode 100644
index 0000000..bc8d423
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/clusters.out
@@ -0,0 +1,276 @@
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diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/go b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/go
new file mode 100755
index 0000000..e61c2af
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2.0 -3=1.5 -4=1.3 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/job.in b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/job.in
new file mode 100755
index 0000000..19d66cf
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/job.in
@@ -0,0 +1,9 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J D022_lv2
+
+for (( id=0 ; id<8 ; id++ )); do
+    mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/rndstr.in b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/rndstr.in
new file mode 100644
index 0000000..51e80ec
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/rndstr.in
@@ -0,0 +1,12 @@
+
+1 1 2 90 90 90
+-0.5 0.5 0.5
+ 0.5 -0.5 0.5
+ 0.5 0.5 -0.5
+
+0 0.5 0.25 d_A=1
+0.5 0 0.25 d_A=1
+
+0 0 0.5 b_A=0.5,b_B=0.5
+
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/rndstrgrp.out b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/rndstrgrp.out
new file mode 100644
index 0000000..b88091e
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/rndstrgrp.out
@@ -0,0 +1,13 @@
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+-0.000000 0.500000 0.250000 d_A=1.000000
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diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/bestcorr.out b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/bestcorr.out
new file mode 100644
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diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/go b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/go
new file mode 100755
index 0000000..ca6e499
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2.0 -3=1.3 -4=1.3 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/job.in b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/job.in
new file mode 100755
index 0000000..19d66cf
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/job.in
@@ -0,0 +1,9 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J D022_lv2
+
+for (( id=0 ; id<8 ; id++ )); do
+    mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/rndstr.in b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..6d870c8
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/rndstr.in
@@ -0,0 +1,12 @@
+
+1 1 2 90 90 90
+-0.5 0.5 0.5
+ 0.5 -0.5 0.5
+ 0.5 0.5 -0.5
+
+0 0.5 0.25 d_A=0.5,d_B=0.5
+0.5 0 0.25 d_A=0.5,d_B=0.5
+
+0 0 0.5 b_A=1
+
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/rndstrgrp.out b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..5276f52
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,13 @@
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+
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+
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diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/bestcorr.out b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..e2ae204
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/bestcorr.out
@@ -0,0 +1,86 @@
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+4	1.224745	1.000000	0.000000	1.000000
+4	1.224745	1.000000	0.000000	1.000000
+Objective_function= -6.877131
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/bestsqs.out b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..c7a9101
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/bestsqs.out
@@ -0,0 +1,38 @@
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diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/clusters.out b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/clusters.out
new file mode 100644
index 0000000..c48cdaa
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/clusters.out
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diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/go b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/go
new file mode 100755
index 0000000..ca6e499
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2.0 -3=1.3 -4=1.3 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/job.in b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/job.in
new file mode 100755
index 0000000..19d66cf
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/job.in
@@ -0,0 +1,9 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J D022_lv2
+
+for (( id=0 ; id<8 ; id++ )); do
+    mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/rndstr.in b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..dc0c26a
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/rndstr.in
@@ -0,0 +1,12 @@
+
+1 1 2 90 90 90
+-0.5 0.5 0.5
+ 0.5 -0.5 0.5
+ 0.5 0.5 -0.5
+
+0 0.5 0.25 d_A=0.5,d_B=0.5
+0.5 0 0.25 d_A=0.5,d_B=0.5
+
+0 0 0.5 b_A=0.5,b_B=0.5
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/rndstrgrp.out b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..5d7eaef
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,13 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 2.000000
+-0.500000 0.500000 0.500000
+0.500000 -0.500000 0.500000
+0.500000 0.500000 -0.500000
+
+0.000000 0.500000 0.250000 d_A=0.500000,d_B=0.500000
+0.000000 0.500000 -0.250000 d_A=0.500000,d_B=0.500000
+
+0.000000 0.000000 0.500000 b_A=0.500000,b_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=1.000000
diff --git a/data/sqsdb/HEUSLER_D022/sqsgen.in b/data/sqsdb/HEUSLER_D022/sqsgen.in
new file mode 100644
index 0000000..47ab0da
--- /dev/null
+++ b/data/sqsdb/HEUSLER_D022/sqsgen.in
@@ -0,0 +1,7 @@
+level=0         a=1            b=1             d=1
+level=1         a=0.5,0.5      b=1             d=1
+level=1         a=1            b=0.5,0.5       d=1
+level=1         a=1            b=1             d=0.5,0.5
+level=2         a=1            b=0.5,0.5       d=0.5,0.5
+level=2         a=0.5,0.5      b=1             d=0.5,0.5
+level=2         a=0.5,0.5      b=0.5,0.5       d=1
diff --git a/data/sqsdb/HEUSLER_L21/equiv.in b/data/sqsdb/HEUSLER_L21/equiv.in
new file mode 100644
index 0000000..efc73ad
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/equiv.in
@@ -0,0 +1 @@
+a=b
diff --git a/data/sqsdb/HEUSLER_L21/rndstr.skel b/data/sqsdb/HEUSLER_L21/rndstr.skel
new file mode 100644
index 0000000..3e64f20
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/rndstr.skel
@@ -0,0 +1,12 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.25 0.25 0.25 c
+0.25 0.25 0.75 c
+
+0.5 0.5 0.5 b
+
+0 0 0 a
diff --git a/data/sqsdb/HEUSLER_L21/rndstr.skel.sspp b/data/sqsdb/HEUSLER_L21/rndstr.skel.sspp
new file mode 100644
index 0000000..39fa5f7
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/rndstr.skel.sspp
@@ -0,0 +1,12 @@
+#const a=1;
+{a} {a} {a} {90} {90} {90}
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+#const c="c";
+{1/4} {1/4} {1/4} {c}
+{1/4} {1/4} {3/4} {c}
+#const b="b";
+{1/2} {1/2} {1/2} {b}
+#const a="a";
+{0} {0} {0} {a}
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=0_a=1_b=1_c=1/bestsqs.out b/data/sqsdb/HEUSLER_L21/sqsdb_lev=0_a=1_b=1_c=1/bestsqs.out
new file mode 100644
index 0000000..5d5f0b0
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=0_a=1_b=1_c=1/bestsqs.out
@@ -0,0 +1,10 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+0.250000 0.250000 0.250000 c_A
+0.250000 0.250000 0.750000 c_A
+0.500000 0.500000 0.500000 b_A
+0.000000 0.000000 0.000000 a_A
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=0_a=1_b=1_c=1/rndstr.in b/data/sqsdb/HEUSLER_L21/sqsdb_lev=0_a=1_b=1_c=1/rndstr.in
new file mode 100644
index 0000000..dbbe33d
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=0_a=1_b=1_c=1/rndstr.in
@@ -0,0 +1,12 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.25 0.25 0.25 c_A=1
+0.25 0.25 0.75 c_A=1
+
+0.5 0.5 0.5 b_A=1
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/bestcorr.out b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/bestcorr.out
new file mode 100644
index 0000000..b584918
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/bestcorr.out
@@ -0,0 +1,19 @@
+2	0.707107	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.224745	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.581139	0.000000	0.000000	0.000000
+2	1.732051	0.000000	0.000000	0.000000
+2	1.870829	0.000000	0.000000	0.000000
+2	2.000000	-1.000000	0.000000	-1.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	1.000000	0.000000	0.000000	0.000000
+4	1.000000	-0.333333	0.000000	-0.333333
+Objective_function= -51.732358
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/bestsqs.out b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/bestsqs.out
new file mode 100644
index 0000000..cc9910e
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/bestsqs.out
@@ -0,0 +1,70 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
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+-1.000000 1.000000 2.000000
+-1.000000 2.000000 1.000000
+-2.000000 1.000000 1.000000
+-2.000000 2.000000 2.000000 a_B
+-2.500000 3.000000 2.500000 a_B
+-2.500000 2.500000 3.000000 a_B
+-3.000000 3.500000 3.500000 a_A
+-1.000000 1.000000 1.000000 a_A
+-3.000000 2.500000 2.500000 a_B
+-1.500000 2.000000 1.500000 a_B
+-3.500000 3.500000 3.000000 a_A
+-1.500000 1.500000 2.000000 a_B
+-3.500000 3.000000 3.500000 a_A
+-2.000000 2.500000 2.500000 a_B
+-4.000000 4.000000 4.000000 a_A
+-2.000000 1.500000 1.500000 a_A
+-2.500000 2.500000 2.000000 a_A
+-2.500000 2.000000 2.500000 a_A
+-3.000000 3.000000 3.000000 a_B
+-2.250000 1.750000 1.750000 c_A
+-2.750000 2.750000 2.250000 c_A
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+-3.250000 3.250000 3.250000 c_A
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+-1.500000 2.000000 2.000000 b_A
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+-2.500000 3.000000 3.000000 b_A
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+-2.000000 2.500000 2.000000 b_A
+-1.500000 1.500000 1.500000 b_A
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/clusters.out b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/clusters.out
new file mode 100644
index 0000000..5861dd0
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/clusters.out
@@ -0,0 +1,121 @@
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+
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+-0.00000 1.00000 1.00000 0 0
+
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/go b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/go
new file mode 100755
index 0000000..c73051e
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2.0 -3=1.3 -4=1 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/job.in b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/job.in
new file mode 100755
index 0000000..fb033c0
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/job.in
@@ -0,0 +1,9 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J L21_lv1
+
+for (( id=0 ; id<8 ; id++ )); do
+    mcsqs -n=64 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/rndstr.in b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/rndstr.in
new file mode 100644
index 0000000..4756d7e
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/rndstr.in
@@ -0,0 +1,12 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.25 0.25 0.25 c_A=1
+0.25 0.25 0.75 c_A=1
+
+0.5 0.5 0.5 b_A=1
+
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/rndstrgrp.out b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/rndstrgrp.out
new file mode 100644
index 0000000..10f0b92
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/rndstrgrp.out
@@ -0,0 +1,13 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+
+1.000000 1.000000 1.000000 a_A=0.500000,a_B=0.500000
+
+0.750000 0.750000 0.750000 c_A=1.000000
+0.250000 0.250000 0.250000 c_A=1.000000
+
+0.500000 0.500000 0.500000 b_A=1.000000
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/sqsparam.in b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/sqsparam.in
new file mode 100644
index 0000000..b477e9e
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=0.5,0.5_b=1_c=1/sqsparam.in
@@ -0,0 +1 @@
+1 5 1 3
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/bestcorr.out b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/bestcorr.out
new file mode 100644
index 0000000..b584918
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/bestcorr.out
@@ -0,0 +1,19 @@
+2	0.707107	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.224745	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.581139	0.000000	0.000000	0.000000
+2	1.732051	0.000000	0.000000	0.000000
+2	1.870829	0.000000	0.000000	0.000000
+2	2.000000	-1.000000	0.000000	-1.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	1.000000	0.000000	0.000000	0.000000
+4	1.000000	-0.333333	0.000000	-0.333333
+Objective_function= -51.732358
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/bestsqs.out b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/bestsqs.out
new file mode 100644
index 0000000..413864a
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/bestsqs.out
@@ -0,0 +1,70 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+-1.000000 1.000000 2.000000
+-1.000000 2.000000 1.000000
+-2.000000 1.000000 1.000000
+-1.500000 1.500000 1.500000 b_B
+-2.000000 2.500000 2.000000 b_A
+-2.000000 2.000000 2.500000 b_B
+-2.500000 3.000000 3.000000 b_B
+-0.500000 0.500000 0.500000 b_A
+-2.500000 2.000000 2.000000 b_A
+-1.000000 1.500000 1.000000 b_A
+-3.000000 3.000000 2.500000 b_A
+-1.000000 1.000000 1.500000 b_A
+-3.000000 2.500000 3.000000 b_B
+-1.500000 2.000000 2.000000 b_B
+-3.500000 3.500000 3.500000 b_A
+-1.500000 1.000000 1.000000 b_A
+-2.000000 2.000000 1.500000 b_B
+-2.000000 1.500000 2.000000 b_B
+-2.500000 2.500000 2.500000 b_B
+-1.250000 1.750000 1.750000 c_A
+-0.750000 0.750000 1.250000 c_A
+-0.750000 1.250000 0.750000 c_A
+-0.250000 0.250000 0.250000 c_A
+-2.250000 1.750000 1.750000 c_A
+-2.250000 2.250000 2.250000 c_A
+-2.750000 2.750000 2.250000 c_A
+-1.750000 1.250000 1.750000 c_A
+-2.750000 2.250000 2.750000 c_A
+-1.750000 1.750000 1.250000 c_A
+-3.250000 3.250000 3.250000 c_A
+-1.250000 0.750000 0.750000 c_A
+-1.250000 1.250000 1.250000 c_A
+-1.750000 2.250000 1.750000 c_A
+-1.750000 1.750000 2.250000 c_A
+-2.250000 2.750000 2.750000 c_A
+-2.750000 3.250000 3.250000 c_A
+-2.250000 2.250000 2.750000 c_A
+-2.250000 2.750000 2.250000 c_A
+-1.750000 1.750000 1.750000 c_A
+-1.750000 2.250000 2.250000 c_A
+-3.750000 3.750000 3.750000 c_A
+-1.250000 1.250000 1.750000 c_A
+-3.250000 2.750000 3.250000 c_A
+-1.250000 1.750000 1.250000 c_A
+-3.250000 3.250000 2.750000 c_A
+-0.750000 0.750000 0.750000 c_A
+-2.750000 2.250000 2.250000 c_A
+-2.750000 2.750000 2.750000 c_A
+-2.250000 1.750000 2.250000 c_A
+-2.250000 2.250000 1.750000 c_A
+-1.750000 1.250000 1.250000 c_A
+-3.000000 3.000000 3.000000 a_A
+-2.500000 2.000000 2.500000 a_A
+-2.500000 2.500000 2.000000 a_A
+-2.000000 1.500000 1.500000 a_A
+-2.000000 2.000000 2.000000 a_A
+-2.000000 2.500000 2.500000 a_A
+-2.500000 3.000000 2.500000 a_A
+-1.500000 1.500000 2.000000 a_A
+-2.500000 2.500000 3.000000 a_A
+-1.500000 2.000000 1.500000 a_A
+-3.000000 3.500000 3.500000 a_A
+-1.000000 1.000000 1.000000 a_A
+-3.000000 2.500000 2.500000 a_A
+-3.500000 3.500000 3.000000 a_A
+-3.500000 3.000000 3.500000 a_A
+-4.000000 4.000000 4.000000 a_A
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/clusters.out b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/clusters.out
new file mode 100644
index 0000000..94dfcb5
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/clusters.out
@@ -0,0 +1,121 @@
+6
+0.70711
+2
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+0.50000 -0.00000 1.00000 0 0
+
+3
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+
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+
+4
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+24
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+8
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+3
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+2
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+
+12
+1.00000
+4
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+-0.00000 1.00000 0.50000 0 0
+-0.00000 0.50000 1.00000 0 0
+-0.50000 0.50000 0.50000 0 0
+
+3
+1.00000
+4
+0.50000 0.50000 0.50000 0 0
+-0.00000 0.50000 0.00000 0 0
+-0.00000 0.50000 1.00000 0 0
+-0.50000 0.50000 0.50000 0 0
+
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/go b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/go
new file mode 100755
index 0000000..c73051e
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2.0 -3=1.3 -4=1 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/job.in b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/job.in
new file mode 100755
index 0000000..fb033c0
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/job.in
@@ -0,0 +1,9 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J L21_lv1
+
+for (( id=0 ; id<8 ; id++ )); do
+    mcsqs -n=64 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/rndstr.in b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/rndstr.in
new file mode 100644
index 0000000..ea7985a
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/rndstr.in
@@ -0,0 +1,12 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.25 0.25 0.25 c_A=1
+0.25 0.25 0.75 c_A=1
+
+0.5 0.5 0.5 b_A=0.5,b_B=0.5
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/rndstrgrp.out b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/rndstrgrp.out
new file mode 100644
index 0000000..2c9e0b7
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/rndstrgrp.out
@@ -0,0 +1,13 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+
+-0.500000 -0.500000 -0.500000 b_A=0.500000,b_B=0.500000
+
+-0.250000 -0.250000 -0.250000 c_A=1.000000
+0.250000 0.250000 0.250000 c_A=1.000000
+
+0.000000 0.000000 0.000000 a_A=1.000000
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/sqsparam.in b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/sqsparam.in
new file mode 100644
index 0000000..b477e9e
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=0.5,0.5_c=1/sqsparam.in
@@ -0,0 +1 @@
+1 5 1 3
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/bestcorr.out b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..1e86e87
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/bestcorr.out
@@ -0,0 +1,31 @@
+2	0.500000	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.866025	0.000000	0.000000	0.000000
+2	0.866025	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.118034	-0.125000	0.000000	-0.125000
+2	1.224745	0.000000	0.000000	0.000000
+2	1.414214	0.166667	0.000000	0.166667
+2	1.500000	-0.083333	0.000000	-0.083333
+2	1.500000	-0.083333	0.000000	-0.083333
+2	1.500000	-0.166667	0.000000	-0.166667
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.866025	-0.020833	0.000000	-0.020833
+3	0.866025	-0.020833	0.000000	-0.020833
+3	1.000000	-0.083333	0.000000	-0.083333
+3	1.000000	-0.083333	0.000000	-0.083333
+3	1.000000	0.041667	0.000000	0.041667
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.866025	0.041667	0.000000	0.041667
+4	0.866025	0.000000	0.000000	0.000000
+4	0.866025	-0.250000	0.000000	-0.250000
+4	0.866025	-0.041667	0.000000	-0.041667
+4	0.866025	0.000000	0.000000	0.000000
+4	0.866025	-0.083333	0.000000	-0.083333
+Objective_function= -578.217304
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/bestsqs.out b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..aef1e6a
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/bestsqs.out
@@ -0,0 +1,70 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.500000 1.000000 1.500000
+1.500000 1.000000 0.500000
+-1.000000 1.000000 -1.000000
+0.750000 2.750000 0.750000 c_B
+1.250000 2.750000 1.250000 c_B
+0.750000 2.250000 0.250000 c_B
+-0.250000 0.750000 -0.250000 c_B
+-0.250000 1.250000 0.250000 c_B
+0.250000 0.750000 0.250000 c_A
+0.250000 1.250000 0.750000 c_B
+-0.250000 1.750000 -0.250000 c_B
+0.750000 1.250000 1.250000 c_A
+0.250000 2.250000 0.750000 c_A
+0.250000 1.250000 -0.250000 c_A
+0.250000 1.750000 0.250000 c_B
+0.750000 1.250000 0.250000 c_A
+0.750000 1.750000 0.750000 c_B
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diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/clusters.out b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/clusters.out
new file mode 100644
index 0000000..f54a3e3
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/clusters.out
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diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/go b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/go
new file mode 100755
index 0000000..7032f6d
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.5 -3=1 -4=0.9 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/job.in b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/job.in
new file mode 100755
index 0000000..fb033c0
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/job.in
@@ -0,0 +1,9 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J L21_lv1
+
+for (( id=0 ; id<8 ; id++ )); do
+    mcsqs -n=64 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/rndstr.in b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..eeed37c
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/rndstr.in
@@ -0,0 +1,12 @@
+
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+
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+0.25 0.25 0.75 c_A=0.5,c_B=0.5
+
+0.5 0.5 0.5 b_A=1
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/rndstrgrp.out b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..02b9ad5
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/rndstrgrp.out
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+
+-0.500000 -0.500000 -0.500000 b_A=1.000000
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diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/sqsparam.in b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..a94e7d2
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=1_a=1_b=1_c=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+3 10 3 7
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/bestcorr.out b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/bestcorr.out
new file mode 100644
index 0000000..e3e807e
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/bestcorr.out
@@ -0,0 +1,25 @@
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+4	0.866025	0.000000	0.000000	0.000000
+4	0.866025	0.000000	0.000000	0.000000
+Objective_function= -61.866667
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/bestsqs.out b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/bestsqs.out
new file mode 100644
index 0000000..80f9ef6
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/bestsqs.out
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diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/clusters.out b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/clusters.out
new file mode 100644
index 0000000..269b726
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/clusters.out
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+
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/go b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/go
new file mode 100755
index 0000000..8e4a62f
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.3 -3=0.9 -4=0.9 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/job.in b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/job.in
new file mode 100755
index 0000000..f67d219
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/job.in
@@ -0,0 +1,9 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J L21_lv2
+
+for (( id=0 ; id<8 ; id++ )); do
+    mcsqs -n=64 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/rndstr.in b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/rndstr.in
new file mode 100644
index 0000000..8a23114
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/rndstr.in
@@ -0,0 +1,12 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.25 0.25 0.25 c_A=1
+0.25 0.25 0.75 c_A=1
+
+0.5 0.5 0.5 b_A=0.5,b_B=0.5
+
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/rndstrgrp.out b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/rndstrgrp.out
new file mode 100644
index 0000000..4ddb001
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/rndstrgrp.out
@@ -0,0 +1,13 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+
+0.500000 0.500000 0.500000 b_A=0.500000,b_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
+
+0.250000 0.250000 0.250000 c_A=1.000000
+0.250000 0.250000 0.750000 c_A=1.000000
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/sqsparam.in b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/sqsparam.in
new file mode 100644
index 0000000..b87192b
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_c=1/sqsparam.in
@@ -0,0 +1 @@
+1 5 0 3
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/bestcorr.out b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..05066ec
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/bestcorr.out
@@ -0,0 +1,27 @@
+2	0.433013	0.000000	0.000000	0.000000
+2	0.500000	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.829156	0.020833	0.000000	0.020833
+2	0.866025	0.000000	0.000000	0.000000
+2	0.866025	0.000000	0.000000	0.000000
+2	1.000000	-0.166667	0.000000	-0.166667
+2	1.000000	0.000000	0.000000	0.000000
+3	0.500000	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+Objective_function= -637.623724
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/bestsqs.out b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..b40aa4f
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/bestsqs.out
@@ -0,0 +1,70 @@
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+-3.750000 0.750000 2.250000 c_B
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+-3.250000 0.250000 1.250000 c_B
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+-2.750000 0.750000 1.250000 c_A
+-2.250000 -0.250000 0.750000 c_A
+-2.250000 0.250000 1.250000 c_B
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+-3.250000 0.750000 2.250000 c_B
+-0.750000 0.250000 1.250000 c_A
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+-4.000000 1.000000 3.000000 a_A
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+-2.500000 -0.000000 1.500000 a_B
+-2.500000 0.500000 2.000000 a_A
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+-3.500000 0.500000 1.500000 b_A
+-1.000000 -0.000000 0.500000 b_A
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+-3.000000 0.500000 2.000000 b_A
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+-2.500000 0.500000 1.500000 b_A
+-2.000000 -0.000000 1.500000 b_A
+-2.000000 0.500000 2.000000 b_A
+-1.500000 -0.000000 1.000000 b_A
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/clusters.out b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/clusters.out
new file mode 100644
index 0000000..25fb771
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/clusters.out
@@ -0,0 +1,183 @@
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+8
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+6
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+
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/go b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/go
new file mode 100755
index 0000000..7d3f1bd
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1 -3=0.8 -4=0.8 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/job.in b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/job.in
new file mode 100755
index 0000000..f67d219
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/job.in
@@ -0,0 +1,9 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J L21_lv2
+
+for (( id=0 ; id<8 ; id++ )); do
+    mcsqs -n=64 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/rndstr.in b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..a13f89a
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/rndstr.in
@@ -0,0 +1,12 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.25 0.25 0.25 c_A=0.5,c_B=0.5
+0.25 0.25 0.75 c_A=0.5,c_B=0.5
+
+0.5 0.5 0.5 b_A=1
+
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/rndstrgrp.out b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..97598af
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,13 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+
+0.750000 0.750000 0.750000 c_A=0.500000,c_B=0.500000
+0.250000 0.250000 0.250000 c_A=0.500000,c_B=0.500000
+
+1.000000 1.000000 1.000000 a_A=0.500000,a_B=0.500000
+
+0.500000 0.500000 0.500000 b_A=1.000000
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/sqsparam.in b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..a94e7d2
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=0.5,0.5_b=1_c=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+3 10 3 7
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/bestcorr.out b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..aa0389e
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/bestcorr.out
@@ -0,0 +1,27 @@
+2	0.433013	0.000000	0.000000	0.000000
+2	0.500000	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.829156	0.000000	0.000000	0.000000
+2	0.866025	0.000000	0.000000	0.000000
+2	0.866025	0.000000	0.000000	0.000000
+2	1.000000	0.166667	0.000000	0.166667
+2	1.000000	0.291667	0.000000	0.291667
+3	0.500000	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.083333	0.000000	0.083333
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	-0.062500	0.000000	-0.062500
+3	0.707107	-0.062500	0.000000	-0.062500
+4	0.707107	-0.166667	0.000000	-0.166667
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	-0.166667	0.000000	-0.166667
+4	0.707107	-0.062500	0.000000	-0.062500
+4	0.707107	0.250000	0.000000	0.250000
+4	0.707107	-0.062500	0.000000	-0.062500
+4	0.707107	-0.062500	0.000000	-0.062500
+4	0.707107	0.250000	0.000000	0.250000
+Objective_function= -363.779290
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/bestsqs.out b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..4fd7750
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/bestsqs.out
@@ -0,0 +1,70 @@
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diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/clusters.out b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/clusters.out
new file mode 100644
index 0000000..8b85ea4
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/clusters.out
@@ -0,0 +1,183 @@
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+
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/go b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/go
new file mode 100755
index 0000000..7d3f1bd
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1 -3=0.8 -4=0.8 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/job.in b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/job.in
new file mode 100755
index 0000000..f67d219
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/job.in
@@ -0,0 +1,9 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J L21_lv2
+
+for (( id=0 ; id<8 ; id++ )); do
+    mcsqs -n=64 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/rndstr.in b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..99297e2
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/rndstr.in
@@ -0,0 +1,12 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.25 0.25 0.25 c_A=0.5,c_B=0.5
+0.25 0.25 0.75 c_A=0.5,c_B=0.5
+
+0.5 0.5 0.5 b_A=0.5,b_B=0.5
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/rndstrgrp.out b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..0a7c432
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,13 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+
+-0.250000 -0.250000 -0.250000 c_A=0.500000,c_B=0.500000
+0.250000 0.250000 0.250000 c_A=0.500000,c_B=0.500000
+
+-0.500000 -0.500000 -0.500000 b_A=0.500000,b_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=1.000000
diff --git a/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/sqsparam.in b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..b07cb3b
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsdb_lev=2_a=1_b=0.5,0.5_c=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+2 10 2 6
diff --git a/data/sqsdb/HEUSLER_L21/sqsgen.in b/data/sqsdb/HEUSLER_L21/sqsgen.in
new file mode 100644
index 0000000..23c46f5
--- /dev/null
+++ b/data/sqsdb/HEUSLER_L21/sqsgen.in
@@ -0,0 +1,7 @@
+level=0         a=1            b=1             c=1
+level=1         a=0.5,0.5      b=1             c=1
+level=1         a=1            b=0.5,0.5       c=1
+level=1         a=1            b=1             c=0.5,0.5
+level=2         a=1            b=0.5,0.5       c=0.5,0.5
+level=2         a=0.5,0.5      b=1             c=0.5,0.5
+level=2         a=0.5,0.5      b=0.5,0.5       c=1
diff --git a/data/sqsdb/LIQUID/liu_sqs/50percent_lsqs_crdf.lat b/data/sqsdb/LIQUID/liu_sqs/50percent_lsqs_crdf.lat
new file mode 100755
index 0000000..f1adf00
--- /dev/null
+++ b/data/sqsdb/LIQUID/liu_sqs/50percent_lsqs_crdf.lat
@@ -0,0 +1,52 @@
+1 1 1.50000 90 90 90
+1 0 0
+0 1 0
+0 0 1
+0.99324657  0.98076563  0.01476635 A
+0.23789169  0.28489044  0.98725639 A
+0.29524566  0.99737297  0.13794284 A
+0.02355360  0.22173304  0.16753782 B
+0.53577559  0.03021566  0.98767320 B
+0.75120633  0.25890861  0.99894335 B
+0.73611912  0.01709688  0.18361597 B
+0.49367801  0.26761376  0.15845158 B
+0.99396495  0.53029947  0.01591012 A
+0.24140514  0.72921850  0.01074865 B
+0.21897843  0.46944922  0.17560836 A
+0.99864301  0.76368359  0.18810606 B
+0.49233564  0.49433264  0.97847074 B
+0.73278833  0.77061854  0.99492238 B
+0.76704012  0.49788899  0.15942421 A
+0.53171907  0.70963221  0.15807449 B
+0.97321406  0.02849105  0.33307096 A
+0.27794324  0.26157618  0.34600099 B
+0.24712521  0.96351225  0.50328951 B
+0.02177579  0.21304260  0.51321035 A
+0.46490724  0.97067889  0.33420043 A
+0.72693219  0.28151430  0.32521945 A
+0.74118333  0.02535801  0.47666612 B
+0.48047869  0.26370312  0.50848081 A
+0.98458433  0.45830820  0.32830873 A
+0.24706269  0.74263848  0.31422226 B
+0.24559160  0.53196180  0.50113274 A
+0.99037060  0.76059064  0.48468354 A
+0.48932359  0.53009965  0.33538302 A
+0.74995468  0.72403782  0.34092166 B
+0.75108497  0.48811362  0.51761871 A
+0.51308654  0.73878669  0.50241830 B
+0.00576093  0.01497018  0.67655566 A
+0.27455238  0.24342298  0.65556898 A
+0.23401661  0.01396298  0.86208331 B
+0.01906777  0.27100584  0.82061585 B
+0.53020140  0.98959215  0.64387630 A
+0.74701496  0.24441351  0.67481733 B
+0.78472871  0.99650871  0.82615204 A
+0.49263108  0.22168400  0.81519817 A
+0.00320652  0.48590087  0.64666565 A
+0.21547112  0.74579274  0.68125823 A
+0.23887610  0.49377731  0.82385224 B
+0.99681273  0.71063746  0.85291436 B
+0.49425786  0.54577039  0.70156412 B
+0.77990845  0.76296154  0.67258700 A
+0.73483314  0.46744977  0.82368715 B
+0.50097092  0.78658595  0.83975631 B
diff --git a/data/sqsdb/LIQUID/rndstr.skel b/data/sqsdb/LIQUID/rndstr.skel
new file mode 100644
index 0000000..aa31812
--- /dev/null
+++ b/data/sqsdb/LIQUID/rndstr.skel
@@ -0,0 +1,5 @@
+1 1 1 90 90 90
+0   0.5 0.5
+0.5 0   0.5
+0.5 0.5 0
+0 0 0 a
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=0_a=1/bestsqs.in b/data/sqsdb/LIQUID/sqsdb_lev=0_a=1/bestsqs.in
new file mode 100644
index 0000000..71d1d1e
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=0_a=1/bestsqs.in
@@ -0,0 +1,7 @@
+1.000000 0.000000 0.000000
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+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+0.000000 0.000000 0.000000 a_A
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=0_a=1/bestsqs.out b/data/sqsdb/LIQUID/sqsdb_lev=0_a=1/bestsqs.out
new file mode 100644
index 0000000..1e39fe7
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=0_a=1/bestsqs.out
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
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+2.012504 2.010065 0.989685 a_A
+2.006260 0.484477 1.475579 a_A
+0.507930 1.974123 1.512713 a_A
+2.011629 1.974905 1.964174 a_A
+1.992981 0.500986 0.504913 a_A
+1.959608 1.001860 1.007714 a_A
+1.959663 1.520695 1.488836 a_A
+0.528324 2.039932 0.506734 a_A
+0.479197 0.474559 0.964339 a_A
+0.487865 1.024531 1.461894 a_A
+1.022165 1.973961 1.023563 a_A
+1.037198 0.489545 1.468863 a_A
+1.486283 2.005661 1.517616 a_A
+1.984617 0.992427 1.974045 a_A
+1.990428 1.452835 0.497551 a_A
+0.518847 0.484200 2.003977 a_A
+0.456107 1.013528 0.497870 a_A
+0.492733 1.511578 0.985225 a_A
+1.000149 2.004131 1.951208 a_A
+0.994827 0.526203 0.498008 a_A
+0.969744 1.013153 1.018553 a_A
+1.031273 1.497743 1.496142 a_A
+1.486952 2.024536 0.499585 a_A
+1.481035 0.465918 1.026227 a_A
+1.502769 1.043713 1.506096 a_A
+0.495367 1.503877 2.029079 a_A
+0.962735 1.027378 2.002334 a_A
+1.037922 1.522664 0.495121 a_A
+1.470202 0.494321 1.985558 a_A
+1.524234 0.964013 0.478427 a_A
+1.526246 1.517364 1.010144 a_A
+1.504338 1.530928 2.006809 a_A
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=0_a=1/go b/data/sqsdb/LIQUID/sqsdb_lev=0_a=1/go
new file mode 100755
index 0000000..73b42f0
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=0_a=1/go
@@ -0,0 +1,6 @@
+#!/bin/bash
+if [[ ! -e bestsqs.in ]]
+then
+    mv bestsqs.out bestsqs.in
+fi
+cellcvrt.exe -uss=../supcel.in < bestsqs.in  | cellcvrt.exe -ja=0.05 > bestsqs.out
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=0_a=1/rndstr.in b/data/sqsdb/LIQUID/sqsdb_lev=0_a=1/rndstr.in
new file mode 100644
index 0000000..b5e9ad8
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=0_a=1/rndstr.in
@@ -0,0 +1,5 @@
+1 1 1 90 90 90
+0   0.5 0.5
+0.5 0   0.5
+0.5 0.5 0
+0 0 0 a_A=1
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=1_a=0.5,0.5/bestcorr.out b/data/sqsdb/LIQUID/sqsdb_lev=1_a=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..eb502e0
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=1_a=0.5,0.5/bestcorr.out
@@ -0,0 +1,2 @@
+2	0.707107	0.000000	0.000000	0.000000
+Objective_function= Perfect_match
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=1_a=0.5,0.5/bestsqs.in b/data/sqsdb/LIQUID/sqsdb_lev=1_a=0.5,0.5/bestsqs.in
new file mode 100644
index 0000000..e0aeb75
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=1_a=0.5,0.5/bestsqs.in
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+2.000000 0.000000 0.000000
+-0.000000 2.000000 0.000000
+-0.000000 -0.000000 2.000000
+2.000000 2.000000 1.000000 a_A
+2.000000 0.500000 1.500000 a_A
+0.500000 2.000000 1.500000 a_A
+2.000000 2.000000 2.000000 a_B
+2.000000 0.500000 0.500000 a_A
+2.000000 1.000000 1.000000 a_A
+2.000000 1.500000 1.500000 a_B
+0.500000 2.000000 0.500000 a_A
+0.500000 0.500000 1.000000 a_A
+0.500000 1.000000 1.500000 a_A
+1.000000 2.000000 1.000000 a_A
+1.000000 0.500000 1.500000 a_B
+1.500000 2.000000 1.500000 a_B
+2.000000 1.000000 2.000000 a_A
+2.000000 1.500000 0.500000 a_B
+0.500000 0.500000 2.000000 a_B
+0.500000 1.000000 0.500000 a_B
+0.500000 1.500000 1.000000 a_B
+1.000000 2.000000 2.000000 a_B
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+1.000000 1.000000 1.000000 a_B
+1.000000 1.500000 1.500000 a_B
+1.500000 2.000000 0.500000 a_B
+1.500000 0.500000 1.000000 a_B
+1.500000 1.000000 1.500000 a_B
+0.500000 1.500000 2.000000 a_B
+1.000000 1.000000 2.000000 a_A
+1.000000 1.500000 0.500000 a_A
+1.500000 0.500000 2.000000 a_A
+1.500000 1.000000 0.500000 a_A
+1.500000 1.500000 1.000000 a_A
+1.500000 1.500000 2.000000 a_B
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=1_a=0.5,0.5/bestsqs.out b/data/sqsdb/LIQUID/sqsdb_lev=1_a=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..d8aa225
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=1_a=0.5,0.5/bestsqs.out
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+2.000000 0.000000 0.000000
+0.000000 2.000000 0.000000
+0.000000 0.000000 2.000000
+2.047709 1.989694 0.992164 a_A
+2.003274 0.525083 1.512379 a_A
+0.464686 2.006727 1.509691 a_A
+2.018109 1.998054 2.010642 a_B
+1.986995 0.455753 0.480776 a_A
+1.986938 1.008250 1.046707 a_A
+1.956891 1.501806 1.488243 a_B
+0.501829 1.967986 0.515853 a_A
+0.488736 0.470055 0.989208 a_A
+0.530575 1.023620 1.514889 a_A
+0.978741 1.977419 1.021619 a_A
+0.973865 0.512503 1.481810 a_B
+1.485508 2.002437 1.457102 a_B
+2.004198 0.982671 1.960444 a_A
+2.009849 1.479254 0.515772 a_B
+0.463634 0.487522 1.996277 a_B
+0.499718 1.002782 0.546151 a_B
+0.475805 1.496981 0.963552 a_B
+0.978551 2.016176 1.960170 a_B
+1.002756 0.473689 0.538010 a_A
+1.013030 1.011105 0.965398 a_B
+1.006556 1.478608 1.508974 a_B
+1.511528 1.980349 0.520286 a_B
+1.528884 0.482932 0.983920 a_B
+1.497227 1.047504 1.502785 a_B
+0.497867 1.532737 1.972434 a_B
+0.991399 1.014243 2.037377 a_A
+1.033279 1.521773 0.494650 a_A
+1.464062 0.486219 2.023347 a_A
+1.523325 0.987662 0.491287 a_A
+1.501845 1.450176 0.996413 a_A
+1.524813 1.475690 1.985284 a_B
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=1_a=0.5,0.5/clusters.out b/data/sqsdb/LIQUID/sqsdb_lev=1_a=0.5,0.5/clusters.out
new file mode 100644
index 0000000..d0203b5
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=1_a=0.5,0.5/clusters.out
@@ -0,0 +1,6 @@
+6
+0.70711
+2
+1.00000 1.00000 1.00000 0 0
+0.50000 1.00000 0.50000 0 0
+
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=1_a=0.5,0.5/go b/data/sqsdb/LIQUID/sqsdb_lev=1_a=0.5,0.5/go
new file mode 100755
index 0000000..44dcdd1
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=1_a=0.5,0.5/go
@@ -0,0 +1,9 @@
+#!/bin/bash
+corrdump.exe -2=0.8 -clus -nop -noe -ro -l=rndstr.in
+(echo 1 ; cat ../supcel.in) > sqscell.out
+mcsqs -rc -n=32
+if [[ ! -e bestsqs.in ]]
+then
+    mv bestsqs.out bestsqs.in
+fi
+cellcvrt.exe -uss=../supcel.in < bestsqs.in  | cellcvrt.exe -ja=0.05 > bestsqs.out
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=1_a=0.5,0.5/rndstr.in b/data/sqsdb/LIQUID/sqsdb_lev=1_a=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..df7158c
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=1_a=0.5,0.5/rndstr.in
@@ -0,0 +1,5 @@
+1 1 1 90 90 90
+0   0.5 0.5
+0.5 0   0.5
+0.5 0.5 0
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=1_a=0.5,0.5/rndstrgrp.out b/data/sqsdb/LIQUID/sqsdb_lev=1_a=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..ac2e20d
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=1_a=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,8 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=2_a=0.75,0.25/bestcorr.out b/data/sqsdb/LIQUID/sqsdb_lev=2_a=0.75,0.25/bestcorr.out
new file mode 100644
index 0000000..3710e32
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=2_a=0.75,0.25/bestcorr.out
@@ -0,0 +1,2 @@
+2	0.707107	0.250000	0.250000	0.000000
+Objective_function= Perfect_match
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=2_a=0.75,0.25/bestsqs.in b/data/sqsdb/LIQUID/sqsdb_lev=2_a=0.75,0.25/bestsqs.in
new file mode 100644
index 0000000..c4ae233
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=2_a=0.75,0.25/bestsqs.in
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+2.000000 0.000000 0.000000
+-0.000000 2.000000 0.000000
+-0.000000 -0.000000 2.000000
+2.000000 2.000000 1.000000 a_A
+2.000000 0.500000 1.500000 a_A
+0.500000 2.000000 1.500000 a_A
+2.000000 2.000000 2.000000 a_B
+2.000000 0.500000 0.500000 a_A
+2.000000 1.000000 1.000000 a_A
+2.000000 1.500000 1.500000 a_A
+0.500000 2.000000 0.500000 a_A
+0.500000 0.500000 1.000000 a_A
+0.500000 1.000000 1.500000 a_A
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+1.000000 0.500000 1.500000 a_A
+1.500000 2.000000 1.500000 a_B
+2.000000 1.000000 2.000000 a_A
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+0.500000 1.000000 0.500000 a_B
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+1.500000 2.000000 0.500000 a_A
+1.500000 0.500000 1.000000 a_A
+1.500000 1.000000 1.500000 a_A
+0.500000 1.500000 2.000000 a_A
+1.000000 1.000000 2.000000 a_B
+1.000000 1.500000 0.500000 a_B
+1.500000 0.500000 2.000000 a_B
+1.500000 1.000000 0.500000 a_A
+1.500000 1.500000 1.000000 a_A
+1.500000 1.500000 2.000000 a_A
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=2_a=0.75,0.25/bestsqs.out b/data/sqsdb/LIQUID/sqsdb_lev=2_a=0.75,0.25/bestsqs.out
new file mode 100644
index 0000000..ad84d0a
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=2_a=0.75,0.25/bestsqs.out
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+2.000000 0.000000 0.000000
+0.000000 2.000000 0.000000
+0.000000 0.000000 2.000000
+2.041113 1.995091 1.000030 a_A
+2.043901 0.507928 1.499329 a_A
+0.484885 2.028784 1.475679 a_A
+2.031805 1.988849 2.027900 a_B
+2.013485 0.516903 0.497647 a_A
+1.968413 1.027193 1.006838 a_A
+2.004054 1.510545 1.511472 a_A
+0.531325 1.990998 0.534171 a_A
+0.468967 0.461304 0.997501 a_A
+0.490225 0.977381 1.458540 a_A
+0.996020 1.979219 0.955242 a_A
+1.011638 0.457217 1.497294 a_A
+1.528894 2.028177 1.529497 a_B
+2.000255 1.002109 2.001950 a_A
+2.037489 1.475395 0.493956 a_B
+0.465858 0.515854 2.010952 a_B
+0.516352 1.018185 0.501601 a_B
+0.507515 1.494860 1.015982 a_A
+1.018020 2.045547 1.999687 a_A
+1.006037 0.518632 0.519017 a_A
+0.979763 1.001429 1.039082 a_A
+1.031758 1.490028 1.497249 a_A
+1.484481 2.000987 0.516983 a_A
+1.487631 0.529793 0.985554 a_A
+1.515776 1.044052 1.498504 a_A
+0.525380 1.520008 2.015630 a_A
+0.962831 0.988655 1.978048 a_B
+0.984038 1.524764 0.497039 a_B
+1.530707 0.467638 2.002734 a_B
+1.502752 1.009551 0.454711 a_A
+1.491680 1.508444 1.016920 a_A
+1.539542 1.526470 2.000349 a_A
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=2_a=0.75,0.25/clusters.out b/data/sqsdb/LIQUID/sqsdb_lev=2_a=0.75,0.25/clusters.out
new file mode 100644
index 0000000..d0203b5
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=2_a=0.75,0.25/clusters.out
@@ -0,0 +1,6 @@
+6
+0.70711
+2
+1.00000 1.00000 1.00000 0 0
+0.50000 1.00000 0.50000 0 0
+
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=2_a=0.75,0.25/go b/data/sqsdb/LIQUID/sqsdb_lev=2_a=0.75,0.25/go
new file mode 100755
index 0000000..44dcdd1
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=2_a=0.75,0.25/go
@@ -0,0 +1,9 @@
+#!/bin/bash
+corrdump.exe -2=0.8 -clus -nop -noe -ro -l=rndstr.in
+(echo 1 ; cat ../supcel.in) > sqscell.out
+mcsqs -rc -n=32
+if [[ ! -e bestsqs.in ]]
+then
+    mv bestsqs.out bestsqs.in
+fi
+cellcvrt.exe -uss=../supcel.in < bestsqs.in  | cellcvrt.exe -ja=0.05 > bestsqs.out
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=2_a=0.75,0.25/rndstr.in b/data/sqsdb/LIQUID/sqsdb_lev=2_a=0.75,0.25/rndstr.in
new file mode 100644
index 0000000..bde07aa
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=2_a=0.75,0.25/rndstr.in
@@ -0,0 +1,5 @@
+1 1 1 90 90 90
+0   0.5 0.5
+0.5 0   0.5
+0.5 0.5 0
+0 0 0 a_A=0.75,a_B=0.25
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=2_a=0.75,0.25/rndstrgrp.out b/data/sqsdb/LIQUID/sqsdb_lev=2_a=0.75,0.25/rndstrgrp.out
new file mode 100644
index 0000000..6767379
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=2_a=0.75,0.25/rndstrgrp.out
@@ -0,0 +1,8 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+
+0.000000 0.000000 0.000000 a_A=0.750000,a_B=0.250000
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=3_a=0.33333,0.33333,0.33333/bestcorr.out b/data/sqsdb/LIQUID/sqsdb_lev=3_a=0.33333,0.33333,0.33333/bestcorr.out
new file mode 100644
index 0000000..5602dea
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=3_a=0.33333,0.33333,0.33333/bestcorr.out
@@ -0,0 +1,4 @@
+2	0.707107	-0.000000	0.000000	-0.000000
+2	0.707107	-0.000000	-0.000000	-0.000000
+2	0.707107	0.000000	0.000000	0.000000
+Objective_function= Perfect_match
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=3_a=0.33333,0.33333,0.33333/bestsqs.in b/data/sqsdb/LIQUID/sqsdb_lev=3_a=0.33333,0.33333,0.33333/bestsqs.in
new file mode 100644
index 0000000..b5b976c
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=3_a=0.33333,0.33333,0.33333/bestsqs.in
@@ -0,0 +1,33 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+-0.000000 1.500000 1.500000
+1.500000 -0.000000 1.500000
+1.500000 1.500000 0.000000
+3.000000 3.000000 3.000000 a_B
+3.000000 2.000000 2.000000 a_B
+3.000000 2.500000 2.500000 a_B
+2.000000 3.000000 2.000000 a_A
+2.000000 2.000000 1.000000 a_A
+2.000000 2.500000 1.500000 a_A
+2.500000 3.000000 2.500000 a_C
+2.500000 2.000000 1.500000 a_C
+2.500000 2.500000 2.000000 a_A
+2.000000 2.000000 3.000000 a_A
+2.000000 1.000000 2.000000 a_B
+2.000000 1.500000 2.500000 a_C
+1.000000 2.000000 2.000000 a_A
+1.000000 1.000000 1.000000 a_C
+1.000000 1.500000 1.500000 a_B
+1.500000 2.000000 2.500000 a_A
+1.500000 1.000000 1.500000 a_B
+1.500000 1.500000 2.000000 a_C
+2.500000 2.500000 3.000000 a_B
+2.500000 1.500000 2.000000 a_C
+2.500000 2.000000 2.500000 a_B
+1.500000 2.500000 2.000000 a_C
+1.500000 1.500000 1.000000 a_C
+1.500000 2.000000 1.500000 a_A
+2.000000 2.500000 2.500000 a_B
+2.000000 1.500000 1.500000 a_C
+2.000000 2.000000 2.000000 a_A
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=3_a=0.33333,0.33333,0.33333/bestsqs.out b/data/sqsdb/LIQUID/sqsdb_lev=3_a=0.33333,0.33333,0.33333/bestsqs.out
new file mode 100644
index 0000000..c711dfc
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=3_a=0.33333,0.33333,0.33333/bestsqs.out
@@ -0,0 +1,33 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 1.500000 1.500000
+1.500000 0.000000 1.500000
+1.500000 1.500000 0.000000
+3.042010 2.997559 2.989308 a_B
+2.974936 2.028741 2.027164 a_B
+2.987637 2.540582 2.475980 a_B
+1.968715 2.998421 2.007191 a_A
+1.960516 1.969576 1.003351 a_A
+2.020864 2.462274 1.483081 a_A
+2.499471 3.034237 2.494772 a_C
+2.510102 1.957668 1.485595 a_C
+2.522507 2.493199 2.007172 a_A
+1.984325 2.027761 2.994473 a_A
+1.967626 1.036082 1.992144 a_B
+2.025477 1.504867 2.535114 a_C
+0.992766 1.975668 1.988620 a_A
+1.017680 1.000204 1.046459 a_C
+1.013811 1.490751 1.483051 a_B
+1.474609 2.013345 2.536964 a_A
+1.542870 1.012389 1.517293 a_B
+1.514222 1.537173 1.973186 a_C
+2.484797 2.456946 2.986695 a_B
+2.452829 1.490099 1.993307 a_C
+2.477525 2.035071 2.478016 a_B
+1.537877 2.470754 2.002365 a_C
+1.507609 1.498978 0.973863 a_C
+1.501245 2.017420 1.475910 a_A
+1.996732 2.492820 2.485918 a_B
+2.010876 1.534513 1.485549 a_C
+1.993467 2.011489 1.960917 a_A
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=3_a=0.33333,0.33333,0.33333/clusters.out b/data/sqsdb/LIQUID/sqsdb_lev=3_a=0.33333,0.33333,0.33333/clusters.out
new file mode 100644
index 0000000..0eaf36d
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=3_a=0.33333,0.33333,0.33333/clusters.out
@@ -0,0 +1,18 @@
+6
+0.70711
+2
+1.00000 1.00000 1.00000 1 0
+0.50000 1.00000 0.50000 1 0
+
+12
+0.70711
+2
+1.00000 1.00000 1.00000 1 1
+0.50000 1.00000 0.50000 1 0
+
+6
+0.70711
+2
+1.00000 1.00000 1.00000 1 1
+0.50000 1.00000 0.50000 1 1
+
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=3_a=0.33333,0.33333,0.33333/go b/data/sqsdb/LIQUID/sqsdb_lev=3_a=0.33333,0.33333,0.33333/go
new file mode 100755
index 0000000..5889e7f
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=3_a=0.33333,0.33333,0.33333/go
@@ -0,0 +1,9 @@
+#!/bin/bash
+corrdump.exe -2=0.8 -clus -nop -noe -ro -l=rndstr.in
+(echo 1 ; cat supcel.in) > sqscell.out
+mcsqs -rc -n=27
+if [[ ! -e bestsqs.in ]]
+then
+    mv bestsqs.out bestsqs.in
+fi
+cat bestsqs.in | cellcvrt.exe -ja=0.05  > bestsqs.out
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=3_a=0.33333,0.33333,0.33333/rndstr.in b/data/sqsdb/LIQUID/sqsdb_lev=3_a=0.33333,0.33333,0.33333/rndstr.in
new file mode 100644
index 0000000..497766e
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=3_a=0.33333,0.33333,0.33333/rndstr.in
@@ -0,0 +1,5 @@
+1 1 1 90 90 90
+0   0.5 0.5
+0.5 0   0.5
+0.5 0.5 0
+0 0 0 a_A=0.33333,a_B=0.33333,a_C=0.33333
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=3_a=0.33333,0.33333,0.33333/rndstr.in.org b/data/sqsdb/LIQUID/sqsdb_lev=3_a=0.33333,0.33333,0.33333/rndstr.in.org
new file mode 100644
index 0000000..497766e
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=3_a=0.33333,0.33333,0.33333/rndstr.in.org
@@ -0,0 +1,5 @@
+1 1 1 90 90 90
+0   0.5 0.5
+0.5 0   0.5
+0.5 0.5 0
+0 0 0 a_A=0.33333,a_B=0.33333,a_C=0.33333
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=3_a=0.33333,0.33333,0.33333/rndstrgrp.out b/data/sqsdb/LIQUID/sqsdb_lev=3_a=0.33333,0.33333,0.33333/rndstrgrp.out
new file mode 100644
index 0000000..b172599
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=3_a=0.33333,0.33333,0.33333/rndstrgrp.out
@@ -0,0 +1,8 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+
+0.000000 0.000000 0.000000 a_A=0.333330,a_B=0.333330,a_C=0.333330
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=3_a=0.33333,0.33333,0.33333/supcel.in b/data/sqsdb/LIQUID/sqsdb_lev=3_a=0.33333,0.33333,0.33333/supcel.in
new file mode 100644
index 0000000..2e7f1f7
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=3_a=0.33333,0.33333,0.33333/supcel.in
@@ -0,0 +1,3 @@
+0 1.5 1.5
+1.5 0 1.5
+1.5 1.5 0
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=4_a=0.5,0.25,0.25/bestcorr.out b/data/sqsdb/LIQUID/sqsdb_lev=4_a=0.5,0.25,0.25/bestcorr.out
new file mode 100644
index 0000000..9eb0058
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=4_a=0.5,0.25,0.25/bestcorr.out
@@ -0,0 +1,4 @@
+2	0.707107	0.062500	0.062500	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+Objective_function= Perfect_match
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=4_a=0.5,0.25,0.25/bestsqs.in b/data/sqsdb/LIQUID/sqsdb_lev=4_a=0.5,0.25,0.25/bestsqs.in
new file mode 100644
index 0000000..e6d904d
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=4_a=0.5,0.25,0.25/bestsqs.in
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+2.000000 0.000000 0.000000
+-0.000000 2.000000 0.000000
+-0.000000 -0.000000 2.000000
+2.000000 2.000000 1.000000 a_B
+2.000000 0.500000 1.500000 a_C
+0.500000 2.000000 1.500000 a_A
+2.000000 2.000000 2.000000 a_B
+2.000000 0.500000 0.500000 a_A
+2.000000 1.000000 1.000000 a_C
+2.000000 1.500000 1.500000 a_B
+0.500000 2.000000 0.500000 a_A
+0.500000 0.500000 1.000000 a_C
+0.500000 1.000000 1.500000 a_C
+1.000000 2.000000 1.000000 a_B
+1.000000 0.500000 1.500000 a_A
+1.500000 2.000000 1.500000 a_A
+2.000000 1.000000 2.000000 a_A
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+0.500000 0.500000 2.000000 a_A
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+0.500000 1.500000 1.000000 a_C
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+1.500000 2.000000 0.500000 a_A
+1.500000 0.500000 1.000000 a_A
+1.500000 1.000000 1.500000 a_A
+0.500000 1.500000 2.000000 a_C
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+1.500000 1.000000 0.500000 a_B
+1.500000 1.500000 1.000000 a_B
+1.500000 1.500000 2.000000 a_A
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=4_a=0.5,0.25,0.25/bestsqs.out b/data/sqsdb/LIQUID/sqsdb_lev=4_a=0.5,0.25,0.25/bestsqs.out
new file mode 100644
index 0000000..b2ea984
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=4_a=0.5,0.25,0.25/bestsqs.out
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+2.000000 0.000000 0.000000
+0.000000 2.000000 0.000000
+0.000000 0.000000 2.000000
+1.959347 1.995125 0.982595 a_B
+1.988814 0.510931 1.516577 a_C
+0.505579 1.965037 1.488567 a_A
+1.988057 2.029203 1.976306 a_B
+2.027689 0.462551 0.517720 a_A
+1.990046 0.964171 0.984424 a_C
+1.980122 1.457667 1.511249 a_B
+0.484147 2.042385 0.500533 a_A
+0.497359 0.499468 1.002414 a_C
+0.515628 0.971951 1.477423 a_C
+0.977656 2.000944 0.982701 a_B
+1.016248 0.541531 1.491113 a_A
+1.521899 1.979316 1.484070 a_A
+2.021998 1.003705 1.989589 a_A
+1.966412 1.467772 0.514695 a_B
+0.508735 0.536780 1.996057 a_A
+0.508954 1.009719 0.528354 a_A
+0.535625 1.507248 0.968293 a_C
+0.985811 2.016369 1.978149 a_A
+0.996637 0.468219 0.501184 a_C
+1.016451 0.994958 0.954535 a_A
+0.971812 1.468797 1.508236 a_B
+1.470619 1.977871 0.505942 a_A
+1.486062 0.486417 0.977145 a_A
+1.458511 0.990724 1.515234 a_A
+0.514908 1.513136 1.987793 a_C
+1.022373 1.024123 1.966969 a_A
+0.998093 1.515257 0.518031 a_C
+1.499898 0.505968 1.992755 a_A
+1.507540 0.971844 0.530998 a_B
+1.496389 1.472705 0.962070 a_B
+1.455248 1.492657 1.985245 a_A
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=4_a=0.5,0.25,0.25/clusters.out b/data/sqsdb/LIQUID/sqsdb_lev=4_a=0.5,0.25,0.25/clusters.out
new file mode 100644
index 0000000..0eaf36d
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=4_a=0.5,0.25,0.25/clusters.out
@@ -0,0 +1,18 @@
+6
+0.70711
+2
+1.00000 1.00000 1.00000 1 0
+0.50000 1.00000 0.50000 1 0
+
+12
+0.70711
+2
+1.00000 1.00000 1.00000 1 1
+0.50000 1.00000 0.50000 1 0
+
+6
+0.70711
+2
+1.00000 1.00000 1.00000 1 1
+0.50000 1.00000 0.50000 1 1
+
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=4_a=0.5,0.25,0.25/go b/data/sqsdb/LIQUID/sqsdb_lev=4_a=0.5,0.25,0.25/go
new file mode 100755
index 0000000..44dcdd1
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=4_a=0.5,0.25,0.25/go
@@ -0,0 +1,9 @@
+#!/bin/bash
+corrdump.exe -2=0.8 -clus -nop -noe -ro -l=rndstr.in
+(echo 1 ; cat ../supcel.in) > sqscell.out
+mcsqs -rc -n=32
+if [[ ! -e bestsqs.in ]]
+then
+    mv bestsqs.out bestsqs.in
+fi
+cellcvrt.exe -uss=../supcel.in < bestsqs.in  | cellcvrt.exe -ja=0.05 > bestsqs.out
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=4_a=0.5,0.25,0.25/rndstr.in b/data/sqsdb/LIQUID/sqsdb_lev=4_a=0.5,0.25,0.25/rndstr.in
new file mode 100644
index 0000000..3dc6a51
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=4_a=0.5,0.25,0.25/rndstr.in
@@ -0,0 +1,5 @@
+1 1 1 90 90 90
+0   0.5 0.5
+0.5 0   0.5
+0.5 0.5 0
+0 0 0 a_A=0.5,a_B=0.25,a_C=0.25
diff --git a/data/sqsdb/LIQUID/sqsdb_lev=4_a=0.5,0.25,0.25/rndstrgrp.out b/data/sqsdb/LIQUID/sqsdb_lev=4_a=0.5,0.25,0.25/rndstrgrp.out
new file mode 100644
index 0000000..d889d41
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsdb_lev=4_a=0.5,0.25,0.25/rndstrgrp.out
@@ -0,0 +1,8 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.250000,a_C=0.250000
diff --git a/data/sqsdb/LIQUID/sqsgen.in b/data/sqsdb/LIQUID/sqsgen.in
new file mode 100644
index 0000000..3925c41
--- /dev/null
+++ b/data/sqsdb/LIQUID/sqsgen.in
@@ -0,0 +1,5 @@
+level=0         a=1
+level=1         a=0.5,0.5
+level=2         a=0.75,0.25
+level=3         a=0.33333,0.33333,0.33333
+level=4         a=0.5,0.25,0.25
diff --git a/data/sqsdb/LIQUID/supcel.in b/data/sqsdb/LIQUID/supcel.in
new file mode 100644
index 0000000..a6249ff
--- /dev/null
+++ b/data/sqsdb/LIQUID/supcel.in
@@ -0,0 +1,3 @@
+2 0 0
+0 2 0
+0 0 2
diff --git a/data/sqsdb/MGCU2_C15/rndstr.skel b/data/sqsdb/MGCU2_C15/rndstr.skel
new file mode 100644
index 0000000..99336bd
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/rndstr.skel
@@ -0,0 +1,13 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.125 0.125 0.125 c
+0.875 0.375 0.625 c
+0.375 0.625 0.875 c
+0.625 0.875 0.375 c
+
+0.5 0.5 0.5 b
+0.25 0.75 0.25 b
diff --git a/data/sqsdb/MGCU2_C15/rndstr.skel.sspp b/data/sqsdb/MGCU2_C15/rndstr.skel.sspp
new file mode 100644
index 0000000..6963678
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/rndstr.skel.sspp
@@ -0,0 +1,13 @@
+#const a=1;
+{a} {a} {a} {90} {90} {90}
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+#const c="c";
+{1/8} {1/8} {1/8} {c}
+{7/8} {3/8} {5/8} {c}
+{3/8} {5/8} {7/8} {c}
+{5/8} {7/8} {3/8} {c}
+#const b="b";
+{1/2} {1/2} {1/2} {b}
+{1/4} {3/4} {1/4} {b}
diff --git a/data/sqsdb/MGCU2_C15/sqsdb_lev=0_b=1_c=1/bestsqs.out b/data/sqsdb/MGCU2_C15/sqsdb_lev=0_b=1_c=1/bestsqs.out
new file mode 100644
index 0000000..a15f95f
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/sqsdb_lev=0_b=1_c=1/bestsqs.out
@@ -0,0 +1,12 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+0.125000 0.125000 0.125000 c_A
+0.875000 0.375000 0.625000 c_A
+0.375000 0.625000 0.875000 c_A
+0.625000 0.875000 0.375000 c_A
+0.500000 0.500000 0.500000 b_A
+0.250000 0.750000 0.250000 b_A
diff --git a/data/sqsdb/MGCU2_C15/sqsdb_lev=0_b=1_c=1/rndstr.in b/data/sqsdb/MGCU2_C15/sqsdb_lev=0_b=1_c=1/rndstr.in
new file mode 100644
index 0000000..e260ecf
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/sqsdb_lev=0_b=1_c=1/rndstr.in
@@ -0,0 +1,13 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.125 0.125 0.125 c_A=1
+0.875 0.375 0.625 c_A=1
+0.375 0.625 0.875 c_A=1
+0.625 0.875 0.375 c_A=1
+
+0.5 0.5 0.5 b_A=1
+0.25 0.75 0.25 b_A=1
diff --git a/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=0.5,0.5_c=1/bestcorr.out b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=0.5,0.5_c=1/bestcorr.out
new file mode 100644
index 0000000..1882e10
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=0.5,0.5_c=1/bestcorr.out
@@ -0,0 +1,28 @@
+2	0.433013	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.829156	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.089725	-0.166667	0.000000	-0.166667
+2	1.224745	0.041667	0.000000	0.041667
+2	1.299038	-0.250000	0.000000	-0.250000
+2	1.299038	-0.250000	0.000000	-0.250000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.829156	0.000000	0.000000	0.000000
+3	0.829156	0.000000	0.000000	0.000000
+3	0.829156	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.250000	0.000000	0.250000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.829156	-0.083333	0.000000	-0.083333
+4	0.829156	0.250000	0.000000	0.250000
+4	0.829156	-0.083333	0.000000	-0.083333
+4	0.829156	0.000000	0.000000	0.000000
+4	0.829156	-0.166667	0.000000	-0.166667
+4	0.829156	0.333333	0.000000	0.333333
+4	0.829156	0.000000	0.000000	0.000000
+4	0.829156	0.083333	0.000000	0.083333
+Objective_function= -24.671397
diff --git a/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=0.5,0.5_c=1/bestsqs.out b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=0.5,0.5_c=1/bestsqs.out
new file mode 100644
index 0000000..5ac45eb
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=0.5,0.5_c=1/bestsqs.out
@@ -0,0 +1,54 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.500000 1.000000 -0.500000
+-0.500000 0.000000 -0.500000
+-1.500000 1.000000 1.500000
+-0.750000 1.250000 -0.250000 b_B
+-1.250000 0.750000 0.750000 b_A
+-1.250000 1.250000 0.250000 b_B
+-0.750000 0.250000 -0.250000 b_B
+-0.750000 0.750000 0.250000 b_A
+-1.250000 1.750000 0.750000 b_B
+-1.750000 1.250000 0.750000 b_A
+-0.250000 0.750000 -0.250000 b_B
+-1.000000 1.000000 0.500000 b_A
+-1.500000 1.500000 0.500000 b_A
+-1.500000 1.000000 1.000000 b_A
+-0.500000 1.000000 -0.000000 b_A
+-1.000000 1.500000 0.000000 b_B
+-0.500000 0.500000 -0.500000 b_A
+0.000000 1.000000 -0.500000 b_B
+-1.000000 0.500000 0.000000 b_B
+-0.875000 0.625000 0.625000 c_A
+-1.375000 1.125000 0.625000 c_A
+-0.875000 1.625000 0.625000 c_A
+-0.375000 0.625000 0.125000 c_A
+-0.875000 1.125000 0.125000 c_A
+-0.375000 0.125000 -0.375000 c_A
+0.125000 0.625000 -0.375000 c_A
+-0.375000 1.125000 -0.375000 c_A
+-1.125000 0.875000 0.125000 c_A
+-1.125000 1.375000 0.625000 c_A
+-1.625000 0.875000 0.625000 c_A
+-0.625000 0.875000 -0.375000 c_A
+-0.625000 1.375000 0.125000 c_A
+-0.125000 0.375000 -0.375000 c_A
+-0.125000 0.875000 -0.875000 c_A
+-0.625000 0.375000 0.125000 c_A
+-1.125000 1.125000 0.875000 c_A
+-0.125000 0.625000 -0.625000 c_A
+-0.125000 0.125000 -0.125000 c_A
+-0.625000 1.125000 0.375000 c_A
+-1.125000 1.625000 0.375000 c_A
+-0.625000 0.625000 -0.125000 c_A
+-0.125000 1.125000 -0.125000 c_A
+-1.125000 0.625000 0.375000 c_A
+-0.875000 1.375000 0.375000 c_A
+-1.375000 1.875000 0.375000 c_A
+-1.375000 1.375000 0.875000 c_A
+-0.375000 1.375000 -0.125000 c_A
+-1.375000 0.875000 0.375000 c_A
+-0.375000 0.875000 -0.625000 c_A
+-0.375000 0.375000 -0.125000 c_A
+-0.875000 0.875000 -0.125000 c_A
diff --git a/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=0.5,0.5_c=1/clusters.out b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=0.5,0.5_c=1/clusters.out
new file mode 100644
index 0000000..6e1c97f
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=0.5,0.5_c=1/clusters.out
@@ -0,0 +1,192 @@
+4
+0.43301
+2
+0.75000 0.75000 0.75000 0 0
+0.50000 1.00000 1.00000 0 0
+
+12
+0.70711
+2
+0.75000 0.75000 0.75000 0 0
+0.25000 0.75000 1.25000 0 0
+
+12
+0.82916
+2
+0.50000 0.50000 0.50000 0 0
+-0.25000 0.25000 0.25000 0 0
+
+6
+1.00000
+2
+0.75000 0.75000 0.75000 0 0
+-0.25000 0.75000 0.75000 0 0
+
+12
+1.08972
+2
+0.50000 0.50000 0.50000 0 0
+-0.25000 -0.25000 0.75000 0 0
+
+24
+1.22474
+2
+0.75000 0.75000 0.75000 0 0
+-0.25000 0.25000 1.25000 0 0
+
+4
+1.29904
+2
+0.50000 0.50000 0.50000 0 0
+-0.25000 -0.25000 -0.25000 0 0
+
+12
+1.29904
+2
+0.50000 0.50000 0.50000 0 0
+-0.75000 0.25000 0.75000 0 0
+
+12
+0.70711
+3
+0.75000 0.75000 0.75000 0 0
+0.50000 1.00000 1.00000 0 0
+0.25000 0.75000 1.25000 0 0
+
+8
+0.70711
+3
+0.75000 0.75000 0.75000 0 0
+0.75000 0.25000 1.25000 0 0
+0.25000 0.75000 1.25000 0 0
+
+8
+0.70711
+3
+0.75000 0.75000 0.75000 0 0
+0.25000 1.25000 0.75000 0 0
+0.25000 0.75000 1.25000 0 0
+
+48
+0.82916
+3
+0.50000 0.50000 0.50000 0 0
+0.25000 0.25000 0.75000 0 0
+-0.25000 0.25000 0.25000 0 0
+
+24
+0.82916
+3
+0.50000 0.50000 0.50000 0 0
+-0.00000 0.50000 1.00000 0 0
+-0.25000 0.25000 0.25000 0 0
+
+12
+0.82916
+3
+0.50000 0.50000 0.50000 0 0
+0.50000 -0.00000 0.00000 0 0
+-0.25000 0.25000 0.25000 0 0
+
+24
+1.00000
+3
+0.75000 0.75000 0.75000 0 0
+0.50000 1.00000 1.00000 0 0
+-0.25000 0.75000 0.75000 0 0
+
+24
+1.00000
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diff --git a/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=0.5,0.5_c=1/go b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=0.5,0.5_c=1/go
new file mode 100755
index 0000000..4c36026
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=0.5,0.5_c=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.3 -3=1 -4=0.83 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=0.5,0.5_c=1/job.in b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=0.5,0.5_c=1/job.in
new file mode 100755
index 0000000..59d202e
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=0.5,0.5_c=1/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J C15_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=0.5,0.5_c=1/rndstr.in b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=0.5,0.5_c=1/rndstr.in
new file mode 100644
index 0000000..345b6a2
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=0.5,0.5_c=1/rndstr.in
@@ -0,0 +1,13 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.125 0.125 0.125 c_A=1
+0.875 0.375 0.625 c_A=1
+0.375 0.625 0.875 c_A=1
+0.625 0.875 0.375 c_A=1
+
+0.5 0.5 0.5 b_A=0.5,b_B=0.5
+0.25 0.75 0.25 b_A=0.5,b_B=0.5
diff --git a/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=0.5,0.5_c=1/rndstrgrp.out b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=0.5,0.5_c=1/rndstrgrp.out
new file mode 100644
index 0000000..57ee270
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=0.5,0.5_c=1/rndstrgrp.out
@@ -0,0 +1,14 @@
+1.000000 0.000000 0.000000
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+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
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+
+-0.250000 -0.250000 -0.250000 b_A=0.500000,b_B=0.500000
+0.500000 0.500000 0.500000 b_A=0.500000,b_B=0.500000
+
+0.125000 0.125000 0.125000 c_A=1.000000
+0.875000 0.375000 0.625000 c_A=1.000000
+0.375000 0.625000 0.875000 c_A=1.000000
+0.625000 0.875000 0.375000 c_A=1.000000
diff --git a/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=0.5,0.5_c=1/sqsparam.in b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=0.5,0.5_c=1/sqsparam.in
new file mode 100644
index 0000000..7fbfccf
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=0.5,0.5_c=1/sqsparam.in
@@ -0,0 +1 @@
+1 3 0 5
diff --git a/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=1_c=0.5,0.5/bestcorr.out b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=1_c=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..154627b
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=1_c=0.5,0.5/bestcorr.out
@@ -0,0 +1,20 @@
+2	0.353553	0.000000	0.000000	0.000000
+2	0.612372	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.790569	0.000000	0.000000	0.000000
+2	0.935414	0.000000	0.000000	0.000000
+2	1.000000	0.583333	0.000000	0.583333
+3	0.353553	0.000000	0.000000	0.000000
+3	0.612372	0.000000	0.000000	0.000000
+3	0.612372	0.000000	0.000000	0.000000
+3	0.612372	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+4	0.353553	0.000000	0.000000	0.000000
+4	0.612372	0.000000	0.000000	0.000000
+Objective_function= -303.734446
diff --git a/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=1_c=0.5,0.5/bestsqs.out b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=1_c=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..0386dd2
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=1_c=0.5,0.5/bestsqs.out
@@ -0,0 +1,54 @@
+1.000000 0.000000 0.000000
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+0.625000 -0.375000 1.125000 c_A
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+0.750000 -0.250000 -0.250000 b_A
+0.250000 -0.250000 -1.750000 b_A
+0.250000 -0.750000 0.750000 b_A
+0.250000 -0.250000 -2.750000 b_A
diff --git a/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=1_c=0.5,0.5/clusters.out b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=1_c=0.5,0.5/clusters.out
new file mode 100644
index 0000000..ecb86cf
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=1_c=0.5,0.5/clusters.out
@@ -0,0 +1,128 @@
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+
+24
+0.61237
+4
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+0.12500 -0.37500 0.62500 0 0
+
diff --git a/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=1_c=0.5,0.5/go b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=1_c=0.5,0.5/go
new file mode 100755
index 0000000..9f36122
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=1_c=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1 -3=0.71 -4=0.7 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=1_c=0.5,0.5/job.in b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=1_c=0.5,0.5/job.in
new file mode 100755
index 0000000..59d202e
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=1_c=0.5,0.5/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J C15_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=1_c=0.5,0.5/rndstr.in b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=1_c=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..725db69
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=1_c=0.5,0.5/rndstr.in
@@ -0,0 +1,13 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.125 0.125 0.125 c_A=0.5,c_B=0.5
+0.875 0.375 0.625 c_A=0.5,c_B=0.5
+0.375 0.625 0.875 c_A=0.5,c_B=0.5
+0.625 0.875 0.375 c_A=0.5,c_B=0.5
+
+0.5 0.5 0.5 b_A=1
+0.25 0.75 0.25 b_A=1
diff --git a/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=1_c=0.5,0.5/rndstrgrp.out b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=1_c=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..bef1277
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=1_c=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,14 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+
+0.125000 0.125000 0.125000 c_A=0.500000,c_B=0.500000
+0.125000 0.875000 0.875000 c_A=0.500000,c_B=0.500000
+0.875000 0.875000 0.125000 c_A=0.500000,c_B=0.500000
+0.875000 0.125000 0.875000 c_A=0.500000,c_B=0.500000
+
+0.500000 0.500000 0.500000 b_A=1.000000
+0.250000 0.750000 0.250000 b_A=1.000000
diff --git a/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=1_c=0.5,0.5/sqsparam.in b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=1_c=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..02d74b3
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/sqsdb_lev=1_b=1_c=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+1 10 1 5
diff --git a/data/sqsdb/MGCU2_C15/sqsdb_lev=2_b=0.5,0.5_c=0.5,0.5/bestcorr.out b/data/sqsdb/MGCU2_C15/sqsdb_lev=2_b=0.5,0.5_c=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..403c73f
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/sqsdb_lev=2_b=0.5,0.5_c=0.5,0.5/bestcorr.out
@@ -0,0 +1,28 @@
+2	0.353553	0.000000	0.000000	0.000000
+2	0.414578	0.000000	0.000000	0.000000
+2	0.433013	0.000000	0.000000	0.000000
+2	0.612372	0.000000	0.000000	0.000000
+2	0.649519	0.000000	0.000000	0.000000
+2	0.649519	0.000000	0.000000	0.000000
+2	0.707107	-0.333333	0.000000	-0.333333
+2	0.707107	-0.166667	0.000000	-0.166667
+2	0.707107	-0.166667	0.000000	-0.166667
+2	0.790569	-0.041667	0.000000	-0.041667
+2	0.819680	0.000000	0.000000	0.000000
+2	0.829156	0.000000	0.000000	0.000000
+3	0.353553	0.000000	0.000000	0.000000
+3	0.414578	0.000000	0.000000	0.000000
+3	0.414578	0.000000	0.000000	0.000000
+3	0.433013	0.000000	0.000000	0.000000
+3	0.612372	0.000000	0.000000	0.000000
+3	0.612372	-0.041667	0.000000	-0.041667
+3	0.612372	-0.041667	0.000000	-0.041667
+3	0.612372	0.125000	0.000000	0.125000
+4	0.353553	0.000000	0.000000	0.000000
+4	0.414578	0.000000	0.000000	0.000000
+4	0.612372	0.000000	0.000000	0.000000
+4	0.612372	0.000000	0.000000	0.000000
+4	0.612372	0.000000	0.000000	0.000000
+4	0.612372	0.083333	0.000000	0.083333
+4	0.612372	0.000000	0.000000	0.000000
+Objective_function= -577.557066
diff --git a/data/sqsdb/MGCU2_C15/sqsdb_lev=2_b=0.5,0.5_c=0.5,0.5/bestsqs.out b/data/sqsdb/MGCU2_C15/sqsdb_lev=2_b=0.5,0.5_c=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..4ad13dd
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/sqsdb_lev=2_b=0.5,0.5_c=0.5,0.5/bestsqs.out
@@ -0,0 +1,54 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+-1.000000 0.000000 -1.000000
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+-1.250000 -1.250000 -1.250000 b_A
+-0.750000 -0.750000 -0.250000 b_B
+-0.750000 -1.250000 -0.750000 b_A
diff --git a/data/sqsdb/MGCU2_C15/sqsdb_lev=2_b=0.5,0.5_c=0.5,0.5/clusters.out b/data/sqsdb/MGCU2_C15/sqsdb_lev=2_b=0.5,0.5_c=0.5,0.5/clusters.out
new file mode 100644
index 0000000..a285b4a
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/sqsdb_lev=2_b=0.5,0.5_c=0.5,0.5/clusters.out
@@ -0,0 +1,184 @@
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diff --git a/data/sqsdb/MGCU2_C15/sqsdb_lev=2_b=0.5,0.5_c=0.5,0.5/go b/data/sqsdb/MGCU2_C15/sqsdb_lev=2_b=0.5,0.5_c=0.5,0.5/go
new file mode 100755
index 0000000..8cd8f47
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/sqsdb_lev=2_b=0.5,0.5_c=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=0.85 -3=0.63 -4=0.63 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/MGCU2_C15/sqsdb_lev=2_b=0.5,0.5_c=0.5,0.5/job.in b/data/sqsdb/MGCU2_C15/sqsdb_lev=2_b=0.5,0.5_c=0.5,0.5/job.in
new file mode 100755
index 0000000..222dc0f
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/sqsdb_lev=2_b=0.5,0.5_c=0.5,0.5/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J C15_lv2
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/MGCU2_C15/sqsdb_lev=2_b=0.5,0.5_c=0.5,0.5/rndstr.in b/data/sqsdb/MGCU2_C15/sqsdb_lev=2_b=0.5,0.5_c=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..5284f62
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/sqsdb_lev=2_b=0.5,0.5_c=0.5,0.5/rndstr.in
@@ -0,0 +1,13 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.125 0.125 0.125 c_A=0.5,c_B=0.5
+0.875 0.375 0.625 c_A=0.5,c_B=0.5
+0.375 0.625 0.875 c_A=0.5,c_B=0.5
+0.625 0.875 0.375 c_A=0.5,c_B=0.5
+
+0.5 0.5 0.5 b_A=0.5,b_B=0.5
+0.25 0.75 0.25 b_A=0.5,b_B=0.5
diff --git a/data/sqsdb/MGCU2_C15/sqsdb_lev=2_b=0.5,0.5_c=0.5,0.5/rndstrgrp.out b/data/sqsdb/MGCU2_C15/sqsdb_lev=2_b=0.5,0.5_c=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..2bf81a9
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/sqsdb_lev=2_b=0.5,0.5_c=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,14 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+
+0.125000 0.125000 0.125000 c_A=0.500000,c_B=0.500000
+0.125000 0.875000 0.875000 c_A=0.500000,c_B=0.500000
+0.875000 0.875000 0.125000 c_A=0.500000,c_B=0.500000
+0.875000 0.125000 0.875000 c_A=0.500000,c_B=0.500000
+
+0.500000 0.500000 0.500000 b_A=0.500000,b_B=0.500000
+0.250000 0.750000 0.250000 b_A=0.500000,b_B=0.500000
diff --git a/data/sqsdb/MGCU2_C15/sqsdb_lev=2_b=0.5,0.5_c=0.5,0.5/sqsparam.in b/data/sqsdb/MGCU2_C15/sqsdb_lev=2_b=0.5,0.5_c=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..9f86470
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/sqsdb_lev=2_b=0.5,0.5_c=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+3 10 3 8
diff --git a/data/sqsdb/MGCU2_C15/sqsgen.in b/data/sqsdb/MGCU2_C15/sqsgen.in
new file mode 100644
index 0000000..cbad64a
--- /dev/null
+++ b/data/sqsdb/MGCU2_C15/sqsgen.in
@@ -0,0 +1,4 @@
+level=0 b=1         c=1
+level=1 b=0.5,0.5   c=1
+level=1 b=1         c=0.5,0.5
+level=2 b=0.5,0.5   c=0.5,0.5
diff --git a/data/sqsdb/NIAS_D81/rndstr.skel b/data/sqsdb/NIAS_D81/rndstr.skel
new file mode 100644
index 0000000..dd3617d
--- /dev/null
+++ b/data/sqsdb/NIAS_D81/rndstr.skel
@@ -0,0 +1,11 @@
+
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+
+0.333333 0.666667 0.25 c
+0.666667 0.333333 0.75 c
+
+0 0 0 a
+0 0 0.5 a
diff --git a/data/sqsdb/NIAS_D81/rndstr.skel.sspp b/data/sqsdb/NIAS_D81/rndstr.skel.sspp
new file mode 100644
index 0000000..a892c44
--- /dev/null
+++ b/data/sqsdb/NIAS_D81/rndstr.skel.sspp
@@ -0,0 +1,11 @@
+#const a=1; c=1.63299;
+{a} {a} {c} {90} {90} {120}
+1 0 0
+0 1 0
+0 0 1
+#const c="c";
+{1/3} {2/3} {1/4} {c}
+{2/3} {1/3} {3/4} {c}
+#const a="a";
+{0} {0} {0} {a}
+{0} {0} {1/2} {a}
diff --git a/data/sqsdb/NIAS_D81/sqsdb_lev=0_a=1_c=1/bestsqs.out b/data/sqsdb/NIAS_D81/sqsdb_lev=0_a=1_c=1/bestsqs.out
new file mode 100644
index 0000000..047dd1d
--- /dev/null
+++ b/data/sqsdb/NIAS_D81/sqsdb_lev=0_a=1_c=1/bestsqs.out
@@ -0,0 +1,10 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.632990
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.333333 0.666667 0.250000 c_A
+0.666667 0.333333 0.750000 c_A
+0.000000 0.000000 0.000000 a_A
+0.000000 0.000000 0.500000 a_A
diff --git a/data/sqsdb/NIAS_D81/sqsdb_lev=0_a=1_c=1/rndstr.in b/data/sqsdb/NIAS_D81/sqsdb_lev=0_a=1_c=1/rndstr.in
new file mode 100644
index 0000000..dcbb3cd
--- /dev/null
+++ b/data/sqsdb/NIAS_D81/sqsdb_lev=0_a=1_c=1/rndstr.in
@@ -0,0 +1,11 @@
+
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+
+0.333333 0.666667 0.25 c_A=1
+0.666667 0.333333 0.75 c_A=1
+
+0 0 0 a_A=1
+0 0 0.5 a_A=1
diff --git a/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=0.5,0.5_c=1/bestcorr.out b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=0.5,0.5_c=1/bestcorr.out
new file mode 100644
index 0000000..39d968e
--- /dev/null
+++ b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=0.5,0.5_c=1/bestcorr.out
@@ -0,0 +1,21 @@
+2	0.816495	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.290993	0.000000	0.000000	0.000000
+2	1.632990	0.000000	0.000000	0.000000
+2	1.732051	0.000000	0.000000	0.000000
+2	1.914852	0.000000	0.000000	0.000000
+2	1.914854	0.000000	0.000000	0.000000
+2	2.000000	-0.333333	0.000000	-0.333333
+3	1.000000	0.000000	0.000000	0.000000
+3	1.290993	0.000000	0.000000	0.000000
+3	1.290993	0.000000	0.000000	0.000000
+3	1.290993	0.000000	0.000000	0.000000
+3	1.632990	0.000000	0.000000	0.000000
+3	1.632990	0.000000	0.000000	0.000000
+4	1.290993	-0.333333	0.000000	-0.333333
+4	1.290993	0.000000	0.000000	0.000000
+4	1.290993	0.000000	0.000000	0.000000
+4	1.290993	0.000000	0.000000	0.000000
+4	1.290993	0.000000	0.000000	0.000000
+4	1.632990	0.000000	0.000000	0.000000
+Objective_function= -6.440914
diff --git a/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=0.5,0.5_c=1/bestsqs.out b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=0.5,0.5_c=1/bestsqs.out
new file mode 100644
index 0000000..5215bde
--- /dev/null
+++ b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=0.5,0.5_c=1/bestsqs.out
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.632990
+-0.000000 -1.000000 -1.000000
+-2.000000 -2.000000 0.000000
+-2.000000 1.000000 -1.000000
+-2.000000 -2.000000 -1.000000 a_A
+-3.000000 -1.000000 -1.000000 a_A
+-2.000000 -1.000000 -1.000000 a_B
+-1.000000 -1.000000 -1.000000 a_B
+-2.000000 0.000000 -1.000000 a_B
+-3.000000 -2.000000 -1.000000 a_A
+-3.000000 -1.000000 -2.000000 a_B
+-4.000000 -2.000000 -2.000000 a_A
+-2.000000 -2.000000 -0.500000 a_B
+-3.000000 -2.000000 -1.500000 a_A
+-2.000000 -1.000000 -0.500000 a_B
+-1.000000 -1.000000 -0.500000 a_B
+-2.000000 -1.000000 -1.500000 a_A
+-1.000000 0.000000 -0.500000 a_B
+-3.000000 -1.000000 -1.500000 a_A
+-2.000000 -0.000000 -1.500000 a_A
+-1.666667 -1.333333 -0.750000 c_A
+-2.666667 -1.333333 -1.750000 c_A
+-1.666667 -0.333333 -0.750000 c_A
+-0.666667 -0.333333 -0.750000 c_A
+-1.666667 -0.333333 -1.750000 c_A
+-2.666667 -1.333333 -0.750000 c_A
+-0.666667 -1.333333 -0.750000 c_A
+-1.666667 -2.333333 -0.750000 c_A
+-3.333333 -0.666667 -1.250000 c_A
+-2.333333 -1.666667 -1.250000 c_A
+-1.333333 -0.666667 -0.250000 c_A
+-2.333333 0.333333 -1.250000 c_A
+-1.333333 -0.666667 -1.250000 c_A
+-2.333333 -1.666667 -0.250000 c_A
+-2.333333 -0.666667 -1.250000 c_A
+-3.333333 -1.666667 -1.250000 c_A
diff --git a/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=0.5,0.5_c=1/clusters.out b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=0.5,0.5_c=1/clusters.out
new file mode 100644
index 0000000..0bc5c91
--- /dev/null
+++ b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=0.5,0.5_c=1/clusters.out
@@ -0,0 +1,138 @@
+2
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+2
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+6
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diff --git a/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=0.5,0.5_c=1/go b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=0.5,0.5_c=1/go
new file mode 100755
index 0000000..57b633a
--- /dev/null
+++ b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=0.5,0.5_c=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2 -3=1.7 -4=1.7 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=0.5,0.5_c=1/job.in b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=0.5,0.5_c=1/job.in
new file mode 100755
index 0000000..5f6c345
--- /dev/null
+++ b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=0.5,0.5_c=1/job.in
@@ -0,0 +1,10 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J D81_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=0.5,0.5_c=1/rndstr.in b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=0.5,0.5_c=1/rndstr.in
new file mode 100644
index 0000000..b53019b
--- /dev/null
+++ b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=0.5,0.5_c=1/rndstr.in
@@ -0,0 +1,11 @@
+
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+
+0.333333 0.666667 0.25 c_A=1
+0.666667 0.333333 0.75 c_A=1
+
+0 0 0 a_A=0.5,a_B=0.5
+0 0 0.5 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=0.5,0.5_c=1/rndstrgrp.out b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=0.5,0.5_c=1/rndstrgrp.out
new file mode 100644
index 0000000..465343c
--- /dev/null
+++ b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=0.5,0.5_c=1/rndstrgrp.out
@@ -0,0 +1,12 @@
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+
+0.333333 0.666667 0.250000 c_A=1.000000
+0.666667 0.333333 0.750000 c_A=1.000000
diff --git a/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..662cd74
--- /dev/null
+++ b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out
@@ -0,0 +1,21 @@
+2	0.999995	0.000000	0.000000	0.000000
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+2	1.414203	0.000000	0.000000	0.000000
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+4	1.414203	-0.333333	0.000000	-0.333333
+4	1.414203	0.000000	0.000000	0.000000
+4	1.632990	-0.333333	0.000000	-0.333333
+4	1.632990	0.000000	0.000000	0.000000
+Objective_function= -5.342800
diff --git a/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=1_c=0.5,0.5/bestsqs.out b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=1_c=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..6520af4
--- /dev/null
+++ b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=1_c=0.5,0.5/bestsqs.out
@@ -0,0 +1,38 @@
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diff --git a/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=1_c=0.5,0.5/clusters.out b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=1_c=0.5,0.5/clusters.out
new file mode 100644
index 0000000..3a75b09
--- /dev/null
+++ b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=1_c=0.5,0.5/clusters.out
@@ -0,0 +1,138 @@
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+
diff --git a/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=1_c=0.5,0.5/go b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=1_c=0.5,0.5/go
new file mode 100755
index 0000000..57b633a
--- /dev/null
+++ b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=1_c=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2 -3=1.7 -4=1.7 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=1_c=0.5,0.5/job.in b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=1_c=0.5,0.5/job.in
new file mode 100755
index 0000000..5f6c345
--- /dev/null
+++ b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=1_c=0.5,0.5/job.in
@@ -0,0 +1,10 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J D81_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=1_c=0.5,0.5/rndstr.in b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=1_c=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..69a55b1
--- /dev/null
+++ b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=1_c=0.5,0.5/rndstr.in
@@ -0,0 +1,11 @@
+
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+
+0.333333 0.666667 0.25 c_A=0.5,c_B=0.5
+0.666667 0.333333 0.75 c_A=0.5,c_B=0.5
+
+0 0 0 a_A=1
+0 0 0.5 a_A=1
diff --git a/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=1_c=0.5,0.5/rndstrgrp.out b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=1_c=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..2550db8
--- /dev/null
+++ b/data/sqsdb/NIAS_D81/sqsdb_lev=1_a=1_c=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,12 @@
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+0.333333 0.666667 0.250000 c_A=0.500000,c_B=0.500000
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+
+0.000000 0.000000 0.000000 a_A=1.000000
+0.000000 0.000000 0.500000 a_A=1.000000
diff --git a/data/sqsdb/NIAS_D81/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestcorr.out b/data/sqsdb/NIAS_D81/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..6894c69
--- /dev/null
+++ b/data/sqsdb/NIAS_D81/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestcorr.out
@@ -0,0 +1,35 @@
+2	0.707102	0.000000	0.000000	0.000000
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+4	1.224742	0.000000	0.000000	0.000000
+4	1.224742	0.000000	0.000000	0.000000
+Objective_function= -515.150792
diff --git a/data/sqsdb/NIAS_D81/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestsqs.out b/data/sqsdb/NIAS_D81/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..d6da6f3
--- /dev/null
+++ b/data/sqsdb/NIAS_D81/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestsqs.out
@@ -0,0 +1,38 @@
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diff --git a/data/sqsdb/NIAS_D81/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/clusters.out b/data/sqsdb/NIAS_D81/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/clusters.out
new file mode 100644
index 0000000..fa32cd7
--- /dev/null
+++ b/data/sqsdb/NIAS_D81/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/clusters.out
@@ -0,0 +1,242 @@
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+4
+1.00000 1.00000 1.00000 0 0
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+
diff --git a/data/sqsdb/NIAS_D81/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/go b/data/sqsdb/NIAS_D81/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/go
new file mode 100755
index 0000000..412a90e
--- /dev/null
+++ b/data/sqsdb/NIAS_D81/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.5 -3=1.23 -4=1.23 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/NIAS_D81/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/job.in b/data/sqsdb/NIAS_D81/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/job.in
new file mode 100755
index 0000000..53a83d6
--- /dev/null
+++ b/data/sqsdb/NIAS_D81/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/job.in
@@ -0,0 +1,10 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J D81_lv2
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/NIAS_D81/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstr.in b/data/sqsdb/NIAS_D81/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..966fb53
--- /dev/null
+++ b/data/sqsdb/NIAS_D81/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstr.in
@@ -0,0 +1,11 @@
+
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+
+0.333333 0.666667 0.25 c_A=0.5,c_B=0.5
+0.666667 0.333333 0.75 c_A=0.5,c_B=0.5
+
+0 0 0 a_A=0.5,a_B=0.5
+0 0 0.5 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/NIAS_D81/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstrgrp.out b/data/sqsdb/NIAS_D81/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..db0ad22
--- /dev/null
+++ b/data/sqsdb/NIAS_D81/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,12 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.632990
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.333333 0.666667 0.250000 c_A=0.500000,c_B=0.500000
+-0.333333 0.333334 -0.250000 c_A=0.500000,c_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
+0.000000 0.000000 0.500000 a_A=0.500000,a_B=0.500000
diff --git a/data/sqsdb/NIAS_D81/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/sqsparam.in b/data/sqsdb/NIAS_D81/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..9f86470
--- /dev/null
+++ b/data/sqsdb/NIAS_D81/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+3 10 3 8
diff --git a/data/sqsdb/NIAS_D81/sqsgen.in b/data/sqsdb/NIAS_D81/sqsgen.in
new file mode 100644
index 0000000..46d1288
--- /dev/null
+++ b/data/sqsdb/NIAS_D81/sqsgen.in
@@ -0,0 +1,4 @@
+level=0 a=1         c=1
+level=1 a=0.5,0.5   c=1
+level=1 a=1         c=0.5,0.5
+level=2 a=0.5,0.5   c=0.5,0.5
diff --git a/data/sqsdb/OMEGA_C32/rndstr.skel b/data/sqsdb/OMEGA_C32/rndstr.skel
new file mode 100644
index 0000000..715583e
--- /dev/null
+++ b/data/sqsdb/OMEGA_C32/rndstr.skel
@@ -0,0 +1,10 @@
+
+1 1 1.633 90 90 120
+1 0 0
+0 1 0
+0 0 1
+
+0.333333 0.666667 0.5 d
+0.666667 0.333333 0.5 d
+
+0 0 0 a
diff --git a/data/sqsdb/OMEGA_C32/rndstr.skel.sspp b/data/sqsdb/OMEGA_C32/rndstr.skel.sspp
new file mode 100644
index 0000000..0ff5903
--- /dev/null
+++ b/data/sqsdb/OMEGA_C32/rndstr.skel.sspp
@@ -0,0 +1,10 @@
+#const a=1; c=1.633;
+{a} {a} {c} {90} {90} {120}
+1 0 0
+0 1 0
+0 0 1
+#const d="d";
+{1/3} {2/3} {1/2} {d}
+{2/3} {1/3} {1/2} {d}
+#const a="a";
+{0} {0} {0} {a}
diff --git a/data/sqsdb/OMEGA_C32/sqsdb_lev=0_a=1_d=1/bestsqs.out b/data/sqsdb/OMEGA_C32/sqsdb_lev=0_a=1_d=1/bestsqs.out
new file mode 100644
index 0000000..c91440a
--- /dev/null
+++ b/data/sqsdb/OMEGA_C32/sqsdb_lev=0_a=1_d=1/bestsqs.out
@@ -0,0 +1,9 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.633000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+-0.000000 0.000000 1.000000
+0.333333 0.666667 0.500000 d_A
+0.666667 0.333333 0.500000 d_A
+0.000000 0.000000 0.000000 a_A
diff --git a/data/sqsdb/OMEGA_C32/sqsdb_lev=0_a=1_d=1/rndstr.in b/data/sqsdb/OMEGA_C32/sqsdb_lev=0_a=1_d=1/rndstr.in
new file mode 100644
index 0000000..e6be336
--- /dev/null
+++ b/data/sqsdb/OMEGA_C32/sqsdb_lev=0_a=1_d=1/rndstr.in
@@ -0,0 +1,10 @@
+
+1 1 1.633 90 90 120
+1 0 0
+0 1 0
+0 0 1
+
+0.333333 0.666667 0.5 d_A=1
+0.666667 0.333333 0.5 d_A=1
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=0.5,0.5_d=1/bestcorr.out b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=0.5,0.5_d=1/bestcorr.out
new file mode 100644
index 0000000..991e99c
--- /dev/null
+++ b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=0.5,0.5_d=1/bestcorr.out
@@ -0,0 +1,21 @@
+2	1.000000	0.000000	0.000000	0.000000
+2	1.633000	0.000000	0.000000	0.000000
+2	1.732051	0.000000	0.000000	0.000000
+2	1.914860	0.000000	0.000000	0.000000
+2	2.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.732051	0.000000	0.000000	0.000000
+3	1.732051	0.000000	0.000000	0.000000
+3	1.914860	0.000000	0.000000	0.000000
+3	1.914860	0.000000	0.000000	0.000000
+3	1.914860	0.000000	0.000000	0.000000
+4	1.732051	0.000000	0.000000	0.000000
+4	1.732051	0.000000	0.000000	0.000000
+4	1.914860	0.000000	0.000000	0.000000
+4	1.914860	0.000000	0.000000	0.000000
+4	1.914860	0.000000	0.000000	0.000000
+4	1.914860	-0.166667	0.000000	-0.166667
+4	1.914860	0.000000	0.000000	0.000000
+4	1.914860	0.000000	0.000000	0.000000
+4	1.914860	0.000000	0.000000	0.000000
+Objective_function= -7.815831
diff --git a/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=0.5,0.5_d=1/bestsqs.out b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=0.5,0.5_d=1/bestsqs.out
new file mode 100644
index 0000000..73226f6
--- /dev/null
+++ b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=0.5,0.5_d=1/bestsqs.out
@@ -0,0 +1,54 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.633000
+2.000000 1.000000 -1.000000
+-0.000000 -2.000000 -1.000000
+-2.000000 1.000000 -2.000000
+-1.000000 0.000000 -3.000000 a_B
+0.000000 -0.000000 -3.000000 a_A
+0.000000 1.000000 -3.000000 a_A
+-1.000000 -1.000000 -2.000000 a_A
+0.000000 -1.000000 -2.000000 a_B
+1.000000 -1.000000 -2.000000 a_B
+-1.000000 0.000000 -2.000000 a_A
+0.000000 0.000000 -2.000000 a_B
+1.000000 0.000000 -2.000000 a_A
+-1.000000 1.000000 -2.000000 a_B
+-0.000000 1.000000 -2.000000 a_A
+1.000000 1.000000 -2.000000 a_A
+-0.000000 -1.000000 -1.000000 a_B
+0.000000 0.000000 -1.000000 a_B
+1.000000 0.000000 -1.000000 a_B
+-0.000000 -0.000000 -4.000000 a_A
+-0.666667 0.666667 -2.500000 d_A
+0.333333 0.666667 -2.500000 d_A
+0.333333 1.666667 -2.500000 d_A
+-0.666667 -0.333333 -1.500000 d_A
+0.333333 -0.333333 -1.500000 d_A
+1.333333 -0.333333 -1.500000 d_A
+-0.666667 0.666667 -1.500000 d_A
+0.333333 0.666667 -1.500000 d_A
+1.333333 0.666667 -1.500000 d_A
+-0.666667 -0.333333 -2.500000 d_A
+0.333333 -0.333333 -2.500000 d_A
+1.333333 -0.333333 -2.500000 d_A
+0.333333 -0.333333 -0.500000 d_A
+0.333333 -1.333333 -1.500000 d_A
+-0.666667 -0.333333 -3.500000 d_A
+-1.666667 -0.333333 -2.500000 d_A
+-0.333333 0.333333 -2.500000 d_A
+0.666667 0.333333 -2.500000 d_A
+0.666667 1.333333 -2.500000 d_A
+-0.333333 -0.666667 -1.500000 d_A
+0.666667 -0.666667 -1.500000 d_A
+-0.333333 0.333333 -3.500000 d_A
+-0.333333 0.333333 -1.500000 d_A
+0.666667 0.333333 -1.500000 d_A
+1.666667 0.333333 -1.500000 d_A
+-0.333333 -0.666667 -2.500000 d_A
+0.666667 -0.666667 -2.500000 d_A
+-0.333333 -1.666667 -1.500000 d_A
+-1.333333 0.333333 -2.500000 d_A
+0.666667 0.333333 -0.500000 d_A
+-0.333333 1.333333 -2.500000 d_A
+-1.333333 -0.666667 -2.500000 d_A
diff --git a/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=0.5,0.5_d=1/clusters.out b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=0.5,0.5_d=1/clusters.out
new file mode 100644
index 0000000..6053e94
--- /dev/null
+++ b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=0.5,0.5_d=1/clusters.out
@@ -0,0 +1,144 @@
+3
+1.00000
+2
+1.00000 1.00000 1.00000 0 0
+1.00000 2.00000 1.00000 0 0
+
+1
+1.63300
+2
+1.00000 1.00000 1.00000 0 0
+1.00000 1.00000 0.00000 0 0
+
+3
+1.73205
+2
+1.00000 1.00000 1.00000 0 0
+2.00000 0.00000 1.00000 0 0
+
+6
+1.91486
+2
+1.00000 1.00000 1.00000 0 0
+1.00000 2.00000 0.00000 0 0
+
+3
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+2
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+-1.00000 1.00000 1.00000 0 0
+
+2
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+3
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+1.00000 0.00000 1.00000 0 0
+
+6
+1.73205
+3
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+1.00000 0.00000 1.00000 0 0
+2.00000 0.00000 1.00000 0 0
+
+2
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+3
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+3.00000 2.00000 1.00000 0 0
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+
+12
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+3
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+
+12
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+3
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+
+12
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+3
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+
+3
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+4
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+4
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+12
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+4
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+3
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+4
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+12
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+4
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+
+12
+1.91486
+4
+1.00000 1.00000 1.00000 0 0
+1.00000 2.00000 1.00000 0 0
+0.00000 2.00000 1.00000 0 0
+1.00000 2.00000 0.00000 0 0
+
+4
+1.91486
+4
+1.00000 1.00000 1.00000 0 0
+2.00000 3.00000 1.00000 0 0
+0.00000 2.00000 1.00000 0 0
+1.00000 2.00000 0.00000 0 0
+
+6
+1.91486
+4
+1.00000 1.00000 1.00000 0 0
+2.00000 2.00000 1.00000 0 0
+2.00000 1.00000 0.00000 0 0
+1.00000 2.00000 0.00000 0 0
+
diff --git a/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=0.5,0.5_d=1/go b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=0.5,0.5_d=1/go
new file mode 100755
index 0000000..284d9f2
--- /dev/null
+++ b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=0.5,0.5_d=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2 -3=1.95 -4=1.95 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=0.5,0.5_d=1/job.in b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=0.5,0.5_d=1/job.in
new file mode 100755
index 0000000..576d4ef
--- /dev/null
+++ b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=0.5,0.5_d=1/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J C32_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=0.5,0.5_d=1/rndstr.in b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=0.5,0.5_d=1/rndstr.in
new file mode 100644
index 0000000..fe0ebef
--- /dev/null
+++ b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=0.5,0.5_d=1/rndstr.in
@@ -0,0 +1,10 @@
+
+1 1 1.633 90 90 120
+1 0 0
+0 1 0
+0 0 1
+
+0.333333 0.666667 0.5 d_A=1
+0.666667 0.333333 0.5 d_A=1
+
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=0.5,0.5_d=1/rndstrgrp.out b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=0.5,0.5_d=1/rndstrgrp.out
new file mode 100644
index 0000000..1c97542
--- /dev/null
+++ b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=0.5,0.5_d=1/rndstrgrp.out
@@ -0,0 +1,11 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.633000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
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+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
+
+0.333333 0.666667 0.500000 d_A=1.000000
+0.666667 0.333333 0.500000 d_A=1.000000
diff --git a/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=1_d=0.5,0.5/bestcorr.out b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=1_d=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..900736b
--- /dev/null
+++ b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=1_d=0.5,0.5/bestcorr.out
@@ -0,0 +1,22 @@
+2	0.577344	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.154689	0.000000	0.000000	0.000000
+2	1.527517	0.000000	0.000000	0.000000
+2	1.633000	0.000000	0.000000	0.000000
+2	1.732051	0.000000	0.000000	0.000000
+2	1.732055	0.000000	0.000000	0.000000
+2	1.914860	0.000000	0.000000	0.000000
+2	2.000000	1.000000	0.000000	1.000000
+2	1.999999	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.154689	0.000000	0.000000	0.000000
+3	1.527517	0.000000	0.000000	0.000000
+3	1.527517	0.000000	0.000000	0.000000
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+4	1.000000	0.000000	0.000000	0.000000
+4	1.154689	0.000000	0.000000	0.000000
+4	1.154689	0.000000	0.000000	0.000000
+4	1.154689	-0.333333	0.000000	-0.333333
+Objective_function= -8.839384
diff --git a/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=1_d=0.5,0.5/bestsqs.out b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=1_d=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..a564cc1
--- /dev/null
+++ b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=1_d=0.5,0.5/bestsqs.out
@@ -0,0 +1,54 @@
+1.000000 0.000000 0.000000
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+-2.000000 0.000000 0.000000
+-0.000000 -2.000000 0.000000
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+-0.666667 -0.333333 0.500000 d_A
+-1.666667 -0.333333 0.500000 d_B
+-0.666667 -1.333333 0.500000 d_B
+-1.666667 -1.333333 0.500000 d_A
+-0.666667 -0.333333 1.500000 d_B
+-1.666667 -0.333333 1.500000 d_A
+-0.666667 -1.333333 1.500000 d_B
+-1.666667 -1.333333 1.500000 d_A
+-0.666667 -0.333333 2.500000 d_A
+-1.666667 -0.333333 2.500000 d_A
+-0.666667 -1.333333 2.500000 d_A
+-1.666667 -1.333333 2.500000 d_A
+-0.666667 -0.333333 3.500000 d_B
+-1.666667 -0.333333 3.500000 d_B
+-0.666667 -1.333333 3.500000 d_A
+-1.666667 -1.333333 3.500000 d_A
+-1.333333 -0.666666 0.500000 d_B
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+-0.333333 -1.666666 3.500000 d_A
+-1.000000 -1.000000 4.000000 a_A
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diff --git a/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=1_d=0.5,0.5/clusters.out b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=1_d=0.5,0.5/clusters.out
new file mode 100644
index 0000000..f5cee3d
--- /dev/null
+++ b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=1_d=0.5,0.5/clusters.out
@@ -0,0 +1,141 @@
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+
diff --git a/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=1_d=0.5,0.5/go b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=1_d=0.5,0.5/go
new file mode 100755
index 0000000..614fdca
--- /dev/null
+++ b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=1_d=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2 -3=1.6 -4=1.2 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=1_d=0.5,0.5/job.in b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=1_d=0.5,0.5/job.in
new file mode 100755
index 0000000..576d4ef
--- /dev/null
+++ b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=1_d=0.5,0.5/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J C32_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=1_d=0.5,0.5/rndstr.in b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=1_d=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..6f95923
--- /dev/null
+++ b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=1_d=0.5,0.5/rndstr.in
@@ -0,0 +1,10 @@
+
+1 1 1.633 90 90 120
+1 0 0
+0 1 0
+0 0 1
+
+0.333333 0.666667 0.5 d_A=0.5,d_B=0.5
+0.666667 0.333333 0.5 d_A=0.5,d_B=0.5
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=1_d=0.5,0.5/rndstrgrp.out b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=1_d=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..54ad32c
--- /dev/null
+++ b/data/sqsdb/OMEGA_C32/sqsdb_lev=1_a=1_d=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,11 @@
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+0.333333 0.666667 0.500000 d_A=0.500000,d_B=0.500000
+-0.333333 0.333334 0.500000 d_A=0.500000,d_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=1.000000
diff --git a/data/sqsdb/OMEGA_C32/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/bestcorr.out b/data/sqsdb/OMEGA_C32/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..7581571
--- /dev/null
+++ b/data/sqsdb/OMEGA_C32/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/bestcorr.out
@@ -0,0 +1,36 @@
+2	0.577344	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
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+2	1.633000	-0.250000	0.000000	-0.250000
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+4	1.000000	0.000000	0.000000	0.000000
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+4	1.154689	-0.333333	0.000000	-0.333333
+4	1.154689	0.333333	0.000000	0.333333
+4	1.154689	0.000000	0.000000	0.000000
+Objective_function= -230.961022
diff --git a/data/sqsdb/OMEGA_C32/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/bestsqs.out b/data/sqsdb/OMEGA_C32/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..beab669
--- /dev/null
+++ b/data/sqsdb/OMEGA_C32/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/bestsqs.out
@@ -0,0 +1,54 @@
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diff --git a/data/sqsdb/OMEGA_C32/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/clusters.out b/data/sqsdb/OMEGA_C32/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/clusters.out
new file mode 100644
index 0000000..d257855
--- /dev/null
+++ b/data/sqsdb/OMEGA_C32/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/clusters.out
@@ -0,0 +1,241 @@
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+1.33333 -0.33333 0.50000 0 0
+
+6
+1.15470
+3
+0.66667 0.33333 0.50000 0 0
+1.00000 0.00000 1.00000 0 0
+1.33333 -0.33333 0.50000 0 0
+
+12
+1.41422
+3
+0.66667 0.33333 0.50000 0 0
+0.33333 -0.33333 0.50000 0 0
+-0.00000 -1.00000 0.00000 0 0
+
+24
+1.41422
+3
+0.66667 0.33333 0.50000 0 0
+0.66667 -0.66667 0.50000 0 0
+-0.00000 -1.00000 0.00000 0 0
+
+24
+1.41422
+3
+0.66667 0.33333 0.50000 0 0
+1.00000 0.00000 0.00000 0 0
+-0.00000 -1.00000 0.00000 0 0
+
+12
+1.41422
+3
+0.66667 0.33333 0.50000 0 0
+1.33333 -0.33333 0.50000 0 0
+-0.00000 -1.00000 0.00000 0 0
+
+4
+1.00000
+4
+0.66667 0.33333 0.50000 0 0
+1.00000 1.00000 0.00000 0 0
+1.66667 1.33333 0.50000 0 0
+0.66667 1.33333 0.50000 0 0
+
+2
+1.00000
+4
+0.66667 0.33333 0.50000 0 0
+0.33333 0.66667 0.50000 0 0
+-0.33333 0.33333 0.50000 0 0
+0.66667 1.33333 0.50000 0 0
+
+12
+1.00000
+4
+0.66667 0.33333 0.50000 0 0
+0.33333 0.66667 0.50000 0 0
+1.00000 1.00000 0.00000 0 0
+0.66667 1.33333 0.50000 0 0
+
+4
+1.00000
+4
+1.00000 1.00000 1.00000 0 0
+1.33333 0.66667 1.50000 0 0
+2.00000 1.00000 1.00000 0 0
+1.00000 0.00000 1.00000 0 0
+
+6
+1.00000
+4
+0.33333 0.66667 0.50000 0 0
+-0.33333 0.33333 0.50000 0 0
+0.00000 0.00000 0.00000 0 0
+0.00000 1.00000 0.00000 0 0
+
+6
+1.15470
+4
+0.66667 0.33333 0.50000 0 0
+1.33333 0.66667 0.50000 0 0
+0.33333 -0.33333 0.50000 0 0
+1.33333 -0.33333 0.50000 0 0
+
+6
+1.15470
+4
+0.66667 0.33333 0.50000 0 0
+0.33333 -0.33333 0.50000 0 0
+0.66667 -0.66667 0.50000 0 0
+1.33333 -0.33333 0.50000 0 0
+
+3
+1.15470
+4
+0.66667 0.33333 0.50000 0 0
+1.33333 0.66667 0.50000 0 0
+0.66667 -0.66667 0.50000 0 0
+1.33333 -0.33333 0.50000 0 0
+
+24
+1.15470
+4
+0.66667 0.33333 0.50000 0 0
+0.33333 -0.33333 0.50000 0 0
+1.00000 0.00000 1.00000 0 0
+1.33333 -0.33333 0.50000 0 0
+
diff --git a/data/sqsdb/OMEGA_C32/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/go b/data/sqsdb/OMEGA_C32/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/go
new file mode 100755
index 0000000..f2911c9
--- /dev/null
+++ b/data/sqsdb/OMEGA_C32/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.8 -3=1.5 -4=1.2 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/OMEGA_C32/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/job.in b/data/sqsdb/OMEGA_C32/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/job.in
new file mode 100755
index 0000000..1e853e2
--- /dev/null
+++ b/data/sqsdb/OMEGA_C32/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J C32_lv2
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/OMEGA_C32/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/rndstr.in b/data/sqsdb/OMEGA_C32/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..c565511
--- /dev/null
+++ b/data/sqsdb/OMEGA_C32/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/rndstr.in
@@ -0,0 +1,10 @@
+
+1 1 1.633 90 90 120
+1 0 0
+0 1 0
+0 0 1
+
+0.333333 0.666667 0.5 d_A=0.5,d_B=0.5
+0.666667 0.333333 0.5 d_A=0.5,d_B=0.5
+
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/OMEGA_C32/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/rndstrgrp.out b/data/sqsdb/OMEGA_C32/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..1607724
--- /dev/null
+++ b/data/sqsdb/OMEGA_C32/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,11 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.633000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.333333 0.666667 0.500000 d_A=0.500000,d_B=0.500000
+-0.333333 0.333334 0.500000 d_A=0.500000,d_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
diff --git a/data/sqsdb/OMEGA_C32/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/sqsparam.in b/data/sqsdb/OMEGA_C32/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..1a19ff5
--- /dev/null
+++ b/data/sqsdb/OMEGA_C32/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+1 10 2 8
diff --git a/data/sqsdb/OMEGA_C32/sqsgen.in b/data/sqsdb/OMEGA_C32/sqsgen.in
new file mode 100644
index 0000000..5363ce3
--- /dev/null
+++ b/data/sqsdb/OMEGA_C32/sqsgen.in
@@ -0,0 +1,4 @@
+level=0 a=1         d=1
+level=1 a=0.5,0.5   d=1
+level=1 a=1         d=0.5,0.5
+level=2 a=0.5,0.5   d=0.5,0.5
diff --git a/data/sqsdb/PEROVSKITE_E21/rndstr.skel b/data/sqsdb/PEROVSKITE_E21/rndstr.skel
new file mode 100644
index 0000000..a696e65
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/rndstr.skel
@@ -0,0 +1,13 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.5 0 0 d
+0 0.5 0 d
+0 0 0.5 d
+
+0.5 0.5 0.5 b
+
+0 0 0 a
diff --git a/data/sqsdb/PEROVSKITE_E21/rndstr.skel.sspp b/data/sqsdb/PEROVSKITE_E21/rndstr.skel.sspp
new file mode 100644
index 0000000..eff4959
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/rndstr.skel.sspp
@@ -0,0 +1,13 @@
+#const a=1;
+{a} {a} {a} {90} {90} {90}
+1 0 0
+0 1 0
+0 0 1
+#const d="d";
+{1/2} {0} {0} {d}
+{0} {1/2} {0} {d}
+{0} {0} {1/2} {d}
+#const b="b";
+{1/2} {1/2} {1/2} {b}
+#const a="a";
+{0} {0} {0} {a}
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=0_a=1_b=1_d=1/bestsqs.out b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=0_a=1_b=1_d=1/bestsqs.out
new file mode 100644
index 0000000..d089775
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=0_a=1_b=1_d=1/bestsqs.out
@@ -0,0 +1,11 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.500000 0.000000 0.000000 d_A
+0.000000 0.500000 0.000000 d_A
+0.000000 0.000000 0.500000 d_A
+0.500000 0.500000 0.500000 b_A
+0.000000 0.000000 0.000000 a_A
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=0_a=1_b=1_d=1/rndstr.in b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=0_a=1_b=1_d=1/rndstr.in
new file mode 100644
index 0000000..7ffb8ec
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=0_a=1_b=1_d=1/rndstr.in
@@ -0,0 +1,13 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.5 0 0 d_A=1
+0 0.5 0 d_A=1
+0 0 0.5 d_A=1
+
+0.5 0.5 0.5 b_A=1
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/bestcorr.out b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/bestcorr.out
new file mode 100644
index 0000000..12ab5fd
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/bestcorr.out
@@ -0,0 +1,11 @@
+2	1.000000	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.732051	0.000000	0.000000	0.000000
+2	2.000000	-0.333333	0.000000	-0.333333
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.732051	0.000000	0.000000	0.000000
+4	1.414214	-0.333333	0.000000	-0.333333
+4	1.414214	0.000000	0.000000	0.000000
+4	1.414214	1.000000	0.000000	1.000000
+Objective_function= -5.229028
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/bestsqs.out b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/bestsqs.out
new file mode 100644
index 0000000..ff72f0b
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/bestsqs.out
@@ -0,0 +1,46 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+-1.000000 1.000000 -1.000000
+1.000000 -1.000000 -1.000000
+-2.000000 -2.000000 0.000000
+-1.000000 -2.000000 -1.000000 a_B
+-2.000000 -1.000000 -1.000000 a_B
+-1.000000 -1.000000 -1.000000 a_A
+-0.000000 -1.000000 -1.000000 a_A
+-1.000000 0.000000 -1.000000 a_A
+-2.000000 -2.000000 -1.000000 a_A
+-1.000000 -1.000000 -2.000000 a_B
+-2.000000 -2.000000 -2.000000 a_B
+-2.000000 -1.000000 -1.500000 d_A
+-1.000000 -2.000000 -1.500000 d_A
+-1.000000 -1.000000 -0.500000 d_A
+-1.000000 0.000000 -1.500000 d_A
+-0.000000 -1.000000 -1.500000 d_A
+-2.000000 -2.000000 -0.500000 d_A
+-1.000000 -1.000000 -1.500000 d_A
+-2.000000 -2.000000 -1.500000 d_A
+-1.000000 -1.500000 -1.000000 d_A
+-2.000000 -0.500000 -1.000000 d_A
+-1.000000 -0.500000 -1.000000 d_A
+0.000000 -0.500000 -1.000000 d_A
+-1.000000 0.500000 -1.000000 d_A
+-2.000000 -1.500000 -1.000000 d_A
+-0.000000 -1.500000 -1.000000 d_A
+-1.000000 -2.500000 -1.000000 d_A
+-0.500000 -2.000000 -1.000000 d_A
+-1.500000 -1.000000 -1.000000 d_A
+-0.500000 -1.000000 -1.000000 d_A
+0.500000 -1.000000 -1.000000 d_A
+-0.500000 -0.000000 -1.000000 d_A
+-1.500000 -2.000000 -1.000000 d_A
+-1.500000 -0.000000 -1.000000 d_A
+-2.500000 -1.000000 -1.000000 d_A
+-1.500000 -0.500000 -1.500000 b_A
+-0.500000 -1.500000 -1.500000 b_A
+-0.500000 -0.500000 -0.500000 b_A
+-2.500000 -1.500000 -1.500000 b_A
+-1.500000 -2.500000 -1.500000 b_A
+-1.500000 -1.500000 -0.500000 b_A
+-0.500000 -0.500000 -1.500000 b_A
+-1.500000 -1.500000 -1.500000 b_A
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/clusters.out b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/clusters.out
new file mode 100644
index 0000000..afcfab4
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/clusters.out
@@ -0,0 +1,69 @@
+3
+1.00000
+2
+1.00000 1.00000 1.00000 0 0
+1.00000 -0.00000 1.00000 0 0
+
+6
+1.41421
+2
+1.00000 1.00000 1.00000 0 0
+-0.00000 2.00000 1.00000 0 0
+
+4
+1.73205
+2
+1.00000 1.00000 1.00000 0 0
+0.00000 0.00000 0.00000 0 0
+
+3
+2.00000
+2
+1.00000 1.00000 1.00000 0 0
+1.00000 1.00000 -1.00000 0 0
+
+12
+1.41421
+3
+1.00000 1.00000 1.00000 0 0
+-0.00000 1.00000 1.00000 0 0
+-0.00000 2.00000 1.00000 0 0
+
+8
+1.41421
+3
+1.00000 1.00000 1.00000 0 0
+-0.00000 1.00000 2.00000 0 0
+-0.00000 2.00000 1.00000 0 0
+
+24
+1.73205
+3
+1.00000 1.00000 1.00000 0 0
+1.00000 1.00000 0.00000 0 0
+0.00000 0.00000 0.00000 0 0
+
+3
+1.41421
+4
+1.00000 1.00000 1.00000 0 0
+1.00000 2.00000 1.00000 0 0
+-0.00000 1.00000 1.00000 0 0
+-0.00000 2.00000 1.00000 0 0
+
+8
+1.41421
+4
+1.00000 1.00000 1.00000 0 0
+-0.00000 1.00000 1.00000 0 0
+-0.00000 1.00000 2.00000 0 0
+-0.00000 2.00000 1.00000 0 0
+
+2
+1.41421
+4
+1.00000 1.00000 1.00000 0 0
+1.00000 2.00000 2.00000 0 0
+-0.00000 1.00000 2.00000 0 0
+-0.00000 2.00000 1.00000 0 0
+
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/go b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/go
new file mode 100755
index 0000000..a88c755
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2 -3=1.8 -4=1.5 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/job.in b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/job.in
new file mode 100755
index 0000000..7050d7b
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J E21_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=40 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/rndstr.in b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/rndstr.in
new file mode 100644
index 0000000..344f160
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/rndstr.in
@@ -0,0 +1,13 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.5 0 0 d_A=1
+0 0.5 0 d_A=1
+0 0 0.5 d_A=1
+
+0.5 0.5 0.5 b_A=1
+
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/rndstrgrp.out b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/rndstrgrp.out
new file mode 100644
index 0000000..0b06eab
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=0.5,0.5_b=1_d=1/rndstrgrp.out
@@ -0,0 +1,14 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+-0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
+
+-0.000000 0.000000 0.500000 d_A=1.000000
+-0.000000 0.500000 0.000000 d_A=1.000000
+0.500000 -0.000000 0.000000 d_A=1.000000
+
+0.500000 0.500000 0.500000 b_A=1.000000
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/bestcorr.out b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/bestcorr.out
new file mode 100644
index 0000000..12ab5fd
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/bestcorr.out
@@ -0,0 +1,11 @@
+2	1.000000	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.732051	0.000000	0.000000	0.000000
+2	2.000000	-0.333333	0.000000	-0.333333
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.732051	0.000000	0.000000	0.000000
+4	1.414214	-0.333333	0.000000	-0.333333
+4	1.414214	0.000000	0.000000	0.000000
+4	1.414214	1.000000	0.000000	1.000000
+Objective_function= -5.229028
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/bestsqs.out b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/bestsqs.out
new file mode 100644
index 0000000..6a9ad64
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/bestsqs.out
@@ -0,0 +1,46 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+-1.000000 1.000000 -1.000000
+1.000000 -1.000000 -1.000000
+-2.000000 -2.000000 0.000000
+-1.500000 -0.500000 -1.500000 b_B
+-0.500000 -1.500000 -1.500000 b_A
+-0.500000 -0.500000 -0.500000 b_B
+-2.500000 -1.500000 -1.500000 b_B
+-1.500000 -2.500000 -1.500000 b_A
+-1.500000 -1.500000 -0.500000 b_A
+-0.500000 -0.500000 -1.500000 b_B
+-1.500000 -1.500000 -1.500000 b_A
+-2.000000 -1.000000 -1.500000 d_A
+-1.000000 -2.000000 -1.500000 d_A
+-1.000000 -1.000000 -0.500000 d_A
+-1.000000 -0.000000 -1.500000 d_A
+-0.000000 -1.000000 -1.500000 d_A
+-2.000000 -2.000000 -0.500000 d_A
+-1.000000 -1.000000 -1.500000 d_A
+-2.000000 -2.000000 -1.500000 d_A
+-1.000000 -1.500000 -1.000000 d_A
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diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/clusters.out b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/clusters.out
new file mode 100644
index 0000000..1a6db8e
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/clusters.out
@@ -0,0 +1,69 @@
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diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/go b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/go
new file mode 100755
index 0000000..a88c755
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2 -3=1.8 -4=1.5 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/job.in b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/job.in
new file mode 100755
index 0000000..7050d7b
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J E21_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=40 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/rndstr.in b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/rndstr.in
new file mode 100644
index 0000000..f47c7b2
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/rndstr.in
@@ -0,0 +1,13 @@
+
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+0.5 0.5 0.5 b_A=0.5,b_B=0.5
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/rndstrgrp.out b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/rndstrgrp.out
new file mode 100644
index 0000000..1b10f93
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=0.5,0.5_d=1/rndstrgrp.out
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diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/bestcorr.out b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..e5ad380
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/bestcorr.out
@@ -0,0 +1,42 @@
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+4	1.224745	-0.333333	0.000000	-0.333333
+Objective_function= -172.418542
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/bestsqs.out b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..0dbac9c
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/bestsqs.out
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diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/clusters.out b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/clusters.out
new file mode 100644
index 0000000..75f8782
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/clusters.out
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diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/go b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/go
new file mode 100755
index 0000000..db658a5
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2 -3=1.5 -4=1.4 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/job.in b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/job.in
new file mode 100755
index 0000000..7050d7b
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J E21_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=40 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/rndstr.in b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..2193dab
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/rndstr.in
@@ -0,0 +1,13 @@
+
+1 1 1 90 90 90
+1 0 0
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+
+0.5 0 0 d_A=0.5,d_B=0.5
+0 0.5 0 d_A=0.5,d_B=0.5
+0 0 0.5 d_A=0.5,d_B=0.5
+
+0.5 0.5 0.5 b_A=1
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/rndstrgrp.out b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..dc29660
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,14 @@
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+-0.000000 0.000000 0.500000 d_A=0.500000,d_B=0.500000
+-0.000000 0.500000 0.000000 d_A=0.500000,d_B=0.500000
+0.500000 0.000000 0.000000 d_A=0.500000,d_B=0.500000
+
+0.500000 0.500000 0.500000 b_A=1.000000
+
+0.000000 0.000000 0.000000 a_A=1.000000
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/sqsparam.in b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..dcf81be
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=1_a=1_b=1_d=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+1 10 1 3
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/bestcorr.out b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/bestcorr.out
new file mode 100644
index 0000000..7958758
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/bestcorr.out
@@ -0,0 +1,32 @@
+2	0.866025	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.658312	0.000000	0.000000	0.000000
+2	1.732051	0.000000	0.000000	0.000000
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+2	2.000000	-0.333333	0.000000	-0.333333
+2	2.000000	-0.333333	0.000000	-0.333333
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+4	1.414214	-0.333333	0.000000	-0.333333
+4	1.414214	0.000000	0.000000	0.000000
+4	1.414214	-0.333333	0.000000	-0.333333
+4	1.414214	0.000000	0.000000	0.000000
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+4	1.414214	1.000000	0.000000	1.000000
+4	1.414214	-0.333333	0.000000	-0.333333
+4	1.414214	0.000000	0.000000	0.000000
+4	1.414214	-0.333333	0.000000	-0.333333
+4	1.414214	0.000000	0.000000	0.000000
+4	1.414214	0.000000	0.000000	0.000000
+4	1.414214	1.000000	0.000000	1.000000
+Objective_function= -6.091795
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/bestsqs.out b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/bestsqs.out
new file mode 100644
index 0000000..a39b751
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/bestsqs.out
@@ -0,0 +1,46 @@
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+-1.500000 -2.500000 -1.500000 b_B
+-1.500000 -1.500000 -0.500000 b_A
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diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/clusters.out b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/clusters.out
new file mode 100644
index 0000000..d3efab6
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/clusters.out
@@ -0,0 +1,220 @@
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diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/go b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/go
new file mode 100755
index 0000000..dfe5853
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2 -3=1.5 -4=1.5 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/job.in b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/job.in
new file mode 100755
index 0000000..295159d
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J E21_lv2
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=40 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/rndstr.in b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/rndstr.in
new file mode 100644
index 0000000..cd0fbb2
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/rndstr.in
@@ -0,0 +1,13 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.5 0 0 d_A=1
+0 0.5 0 d_A=1
+0 0 0.5 d_A=1
+
+0.5 0.5 0.5 b_A=0.5,b_B=0.5
+
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/rndstrgrp.out b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/rndstrgrp.out
new file mode 100644
index 0000000..da3f83c
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5_d=1/rndstrgrp.out
@@ -0,0 +1,14 @@
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+0.500000 0.500000 0.500000 b_A=0.500000,b_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
+
+0.500000 0.000000 0.000000 d_A=1.000000
+0.000000 0.500000 0.000000 d_A=1.000000
+0.000000 0.000000 0.500000 d_A=1.000000
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/bestcorr.out b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..a99271c
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/bestcorr.out
@@ -0,0 +1,39 @@
+2	0.500000	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.118034	0.000000	0.000000	0.000000
+2	1.224745	0.000000	0.000000	0.000000
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+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
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+3	1.118034	0.000000	0.000000	0.000000
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+3	1.118034	0.000000	0.000000	0.000000
+3	1.118034	0.000000	0.000000	0.000000
+3	1.118034	0.000000	0.000000	0.000000
+3	1.118034	0.000000	0.000000	0.000000
+3	1.118034	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	1.000000	-0.166667	0.000000	-0.166667
+4	1.000000	0.000000	0.000000	0.000000
+4	1.000000	-0.333333	0.000000	-0.333333
+4	1.000000	-1.000000	0.000000	-1.000000
+Objective_function= -9.404035
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/bestsqs.out b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..ec354b3
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/bestsqs.out
@@ -0,0 +1,46 @@
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diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/clusters.out b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/clusters.out
new file mode 100644
index 0000000..471d9a3
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/clusters.out
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diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/go b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/go
new file mode 100755
index 0000000..015c975
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.5 -3=1.3 -4=1 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/job.in b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/job.in
new file mode 100755
index 0000000..295159d
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J E21_lv2
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=40 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/rndstr.in b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..a17c2e4
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/rndstr.in
@@ -0,0 +1,13 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.5 0 0 d_A=0.5,d_B=0.5
+0 0.5 0 d_A=0.5,d_B=0.5
+0 0 0.5 d_A=0.5,d_B=0.5
+
+0.5 0.5 0.5 b_A=1
+
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/rndstrgrp.out b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..cff3f8e
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/rndstrgrp.out
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+
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+
+0.500000 0.500000 0.500000 b_A=1.000000
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/sqsparam.in b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..352f666
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=0.5,0.5_b=1_d=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+1 1 0 3
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/bestcorr.out b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..bb51400
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/bestcorr.out
@@ -0,0 +1,39 @@
+2	0.707107	0.000000	0.000000	0.000000
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+4	1.000000	-0.333333	0.000000	-0.333333
+4	1.000000	0.000000	0.000000	0.000000
+Objective_function= -47.244562
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/bestsqs.out b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..fcf6519
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/bestsqs.out
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diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/clusters.out b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/clusters.out
new file mode 100644
index 0000000..b8d97d5
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/clusters.out
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+1.00000 0.50000 1.00000 0 0
+1.00000 1.00000 1.50000 0 0
+0.50000 1.00000 1.00000 0 0
+1.00000 1.50000 1.00000 0 0
+
+3
+1.00000
+4
+1.00000 0.50000 1.00000 0 0
+1.50000 1.00000 1.00000 0 0
+0.50000 1.00000 1.00000 0 0
+1.00000 1.50000 1.00000 0 0
+
+12
+1.00000
+4
+0.50000 0.50000 0.50000 0 0
+0.50000 1.00000 0.00000 0 0
+1.00000 0.50000 0.00000 0 0
+0.50000 0.50000 -0.50000 0 0
+
+6
+1.00000
+4
+0.50000 0.50000 0.50000 0 0
+-0.00000 0.50000 0.00000 0 0
+1.00000 0.50000 0.00000 0 0
+0.50000 0.50000 -0.50000 0 0
+
+3
+1.00000
+4
+1.00000 0.50000 1.00000 0 0
+1.00000 -0.00000 0.50000 0 0
+1.00000 1.00000 0.50000 0 0
+1.00000 0.50000 0.00000 0 0
+
+24
+1.00000
+4
+1.00000 0.50000 1.00000 0 0
+1.50000 0.50000 0.50000 0 0
+1.00000 1.00000 0.50000 0 0
+1.00000 0.50000 0.00000 0 0
+
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/go b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/go
new file mode 100755
index 0000000..015c975
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.5 -3=1.3 -4=1 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/job.in b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/job.in
new file mode 100755
index 0000000..295159d
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J E21_lv2
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=40 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/rndstr.in b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..8fb0a10
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/rndstr.in
@@ -0,0 +1,13 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.5 0 0 d_A=0.5,d_B=0.5
+0 0.5 0 d_A=0.5,d_B=0.5
+0 0 0.5 d_A=0.5,d_B=0.5
+
+0.5 0.5 0.5 b_A=0.5,b_B=0.5
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/rndstrgrp.out b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..06515fd
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,14 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+-0.000000 0.000000 0.500000 d_A=0.500000,d_B=0.500000
+-0.000000 0.500000 0.000000 d_A=0.500000,d_B=0.500000
+0.500000 0.000000 0.000000 d_A=0.500000,d_B=0.500000
+
+0.500000 0.500000 0.500000 b_A=0.500000,b_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=1.000000
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/sqsparam.in b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..b477e9e
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsdb_lev=2_a=1_b=0.5,0.5_d=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+1 5 1 3
diff --git a/data/sqsdb/PEROVSKITE_E21/sqsgen.in b/data/sqsdb/PEROVSKITE_E21/sqsgen.in
new file mode 100644
index 0000000..06b0ccc
--- /dev/null
+++ b/data/sqsdb/PEROVSKITE_E21/sqsgen.in
@@ -0,0 +1,7 @@
+level=0 a=1         b=1		d=1
+level=1 a=0.5,0.5   b=1		d=1
+level=1 a=1         b=0.5,0.5	d=1
+level=1 a=1         b=1      	d=0.5,0.5
+level=2 a=0.5,0.5   b=0.5,0.5	d=1
+level=2 a=0.5,0.5   b=1	    	d=0.5,0.5
+level=2 a=1	    b=0.5,0.5	d=0.5,0.5
diff --git a/data/sqsdb/PYRITE_C2/notes.txt b/data/sqsdb/PYRITE_C2/notes.txt
new file mode 100644
index 0000000..767b9dd
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/notes.txt
@@ -0,0 +1,10 @@
+Each S is bonded to 3 Fe and 1 S. The S-S distance is
+    ||[x,x,x] - [1-x,1-x,1-x]||.
+The Fe-S distance is
+    ||[x-1/2,x-1/2,x]||.
+Assume all bond lengths are equal.
+       3*(2x-1)^2 = 2*(x-1/2)^2 + x^2
+      18x^2-20x+5 = 0
+		x = [10-sqrt(10)]/18
+		  = 0.37987
+
diff --git a/data/sqsdb/PYRITE_C2/rndstr.skel b/data/sqsdb/PYRITE_C2/rndstr.skel
new file mode 100644
index 0000000..b546c59
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/rndstr.skel
@@ -0,0 +1,19 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.37987 0.37987 0.37987 c
+0.12013 -0.37987 0.87987 c
+-0.37987 0.87987 0.12013 c
+0.87987 0.12013 -0.37987 c
+-0.37987 -0.37987 -0.37987 c
+0.87987 0.37987 0.12013 c
+0.37987 0.12013 0.87987 c
+0.12013 0.87987 0.37987 c
+
+0 0 0 a
+0.5 0 0.5 a
+0 0.5 0.5 a
+0.5 0.5 0 a
diff --git a/data/sqsdb/PYRITE_C2/rndstr.skel.sspp b/data/sqsdb/PYRITE_C2/rndstr.skel.sspp
new file mode 100644
index 0000000..dc566e1
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/rndstr.skel.sspp
@@ -0,0 +1,19 @@
+#const a=1;
+{a} {a} {a} {90} {90} {90}
+1 0 0
+0 1 0
+0 0 1
+#const x=0.37987; c="c";
+{x} {x} {x} {c}
+{-x+1/2} {-x} {x+1/2} {c}
+{-x} {x+1/2} {-x+1/2} {c}
+{x+1/2} {-x+1/2} {-x} {c}
+{-x} {-x} {-x} {c}
+{x+1/2} {x} {-x+1/2} {c}
+{x} {-x+1/2} {x+1/2} {c}
+{-x+1/2} {x+1/2} {x} {c}
+#const a="a";
+{0} {0} {0} {a}
+{1/2} {0} {1/2} {a}
+{0} {1/2} {1/2} {a}
+{1/2} {1/2} {0} {a}
diff --git a/data/sqsdb/PYRITE_C2/sqsdb_lev=0_a=1_c=1/bestsqs.out b/data/sqsdb/PYRITE_C2/sqsdb_lev=0_a=1_c=1/bestsqs.out
new file mode 100644
index 0000000..4718f7c
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/sqsdb_lev=0_a=1_c=1/bestsqs.out
@@ -0,0 +1,18 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.379870 0.379870 0.379870 c_A
+0.120130 -0.379870 0.879870 c_A
+-0.379870 0.879870 0.120130 c_A
+0.879870 0.120130 -0.379870 c_A
+-0.379870 -0.379870 -0.379870 c_A
+0.879870 0.379870 0.120130 c_A
+0.379870 0.120130 0.879870 c_A
+0.120130 0.879870 0.379870 c_A
+0.000000 0.000000 0.000000 a_A
+0.500000 0.000000 0.500000 a_A
+0.000000 0.500000 0.500000 a_A
+0.500000 0.500000 0.000000 a_A
diff --git a/data/sqsdb/PYRITE_C2/sqsdb_lev=0_a=1_c=1/rndstr.in b/data/sqsdb/PYRITE_C2/sqsdb_lev=0_a=1_c=1/rndstr.in
new file mode 100644
index 0000000..887843f
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/sqsdb_lev=0_a=1_c=1/rndstr.in
@@ -0,0 +1,19 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.37987 0.37987 0.37987 c_A=1
+0.12013 -0.37987 0.87987 c_A=1
+-0.37987 0.87987 0.12013 c_A=1
+0.87987 0.12013 -0.37987 c_A=1
+-0.37987 -0.37987 -0.37987 c_A=1
+0.87987 0.37987 0.12013 c_A=1
+0.37987 0.12013 0.87987 c_A=1
+0.12013 0.87987 0.37987 c_A=1
+
+0 0 0 a_A=1
+0.5 0 0.5 a_A=1
+0 0.5 0.5 a_A=1
+0.5 0.5 0 a_A=1
diff --git a/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=0.5,0.5_c=1/bestcorr.out b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=0.5,0.5_c=1/bestcorr.out
new file mode 100644
index 0000000..44aecfd
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=0.5,0.5_c=1/bestcorr.out
@@ -0,0 +1,17 @@
+2	0.707107	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.224745	0.000000	0.000000	0.000000
+2	1.224745	0.000000	0.000000	0.000000
+2	1.414214	-0.166667	0.000000	-0.166667
+2	1.414214	-0.166667	0.000000	-0.166667
+2	1.581139	0.000000	0.000000	0.000000
+2	1.581139	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	1.000000	-0.333333	0.000000	-0.333333
+4	1.000000	0.000000	0.000000	0.000000
+4	1.000000	0.000000	0.000000	0.000000
+Objective_function= -326.739214
diff --git a/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=0.5,0.5_c=1/bestsqs.out b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=0.5,0.5_c=1/bestsqs.out
new file mode 100644
index 0000000..0a3e35b
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=0.5,0.5_c=1/bestsqs.out
@@ -0,0 +1,54 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+-1.000000 0.000000 0.000000
+0.000000 -1.000000 -1.000000
+-0.000000 -2.000000 2.000000
+-1.000000 -1.000000 0.000000 a_A
+-1.000000 -3.000000 1.000000 a_A
+-1.000000 -2.000000 1.000000 a_B
+-1.000000 -2.000000 0.000000 a_B
+-0.500000 -1.000000 0.500000 a_B
+-0.500000 -1.000000 -0.500000 a_A
+-0.500000 -2.000000 1.500000 a_B
+-0.500000 -2.000000 0.500000 a_A
+-1.000000 -1.500000 -0.500000 a_A
+-1.000000 -2.500000 1.500000 a_B
+-1.000000 -2.500000 0.500000 a_B
+-1.000000 -1.500000 0.500000 a_A
+-0.500000 -0.500000 0.000000 a_A
+-0.500000 -2.500000 1.000000 a_B
+-0.500000 -1.500000 1.000000 a_A
+-0.500000 -1.500000 0.000000 a_B
+-0.620130 -0.620130 0.379870 c_A
+-0.620130 -2.620130 1.379870 c_A
+-0.620130 -1.620130 1.379870 c_A
+-0.620130 -1.620130 0.379870 c_A
+-0.879870 -1.379870 0.879870 c_A
+-0.879870 -1.379870 -0.120130 c_A
+-0.879870 -0.379870 -0.120130 c_A
+-0.879870 -2.379870 0.879870 c_A
+-0.379870 -1.120130 -0.879870 c_A
+-0.379870 -2.120130 1.120130 c_A
+-0.379870 -2.120130 0.120130 c_A
+-0.379870 -1.120130 0.120130 c_A
+-0.120130 -0.879870 -0.379870 c_A
+-0.120130 -1.879870 1.620130 c_A
+-0.120130 -1.879870 0.620130 c_A
+-0.120130 -0.879870 0.620130 c_A
+-0.379870 -1.379870 -0.379870 c_A
+-0.379870 -2.379870 1.620130 c_A
+-0.379870 -2.379870 0.620130 c_A
+-0.379870 -1.379870 0.620130 c_A
+-0.120130 -0.620130 0.120130 c_A
+-0.120130 -2.620130 1.120130 c_A
+-0.120130 -1.620130 1.120130 c_A
+-0.120130 -1.620130 0.120130 c_A
+-0.620130 -1.879870 -0.120130 c_A
+-0.620130 -0.879870 -0.120130 c_A
+-0.620130 -2.879870 0.879870 c_A
+-0.620130 -1.879870 0.879870 c_A
+-0.879870 -1.120130 -0.620130 c_A
+-0.879870 -2.120130 1.379870 c_A
+-0.879870 -2.120130 0.379870 c_A
+-0.879870 -1.120130 0.379870 c_A
diff --git a/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=0.5,0.5_c=1/clusters.out b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=0.5,0.5_c=1/clusters.out
new file mode 100644
index 0000000..7cc5697
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=0.5,0.5_c=1/clusters.out
@@ -0,0 +1,108 @@
+24
+0.70711
+2
+0.50000 0.50000 1.00000 0 0
+1.00000 1.00000 1.00000 0 0
+
+12
+1.00000
+2
+0.50000 0.50000 1.00000 0 0
+1.50000 0.50000 1.00000 0 0
+
+24
+1.22474
+2
+1.00000 0.50000 0.50000 0 0
+0.00000 0.00000 0.00000 0 0
+
+24
+1.22474
+2
+1.00000 0.50000 0.50000 0 0
+1.50000 0.00000 -0.50000 0 0
+
+12
+1.41421
+2
+0.50000 0.50000 1.00000 0 0
+1.50000 1.50000 1.00000 0 0
+
+12
+1.41421
+2
+0.50000 0.50000 1.00000 0 0
+0.50000 1.50000 2.00000 0 0
+
+24
+1.58114
+2
+1.00000 1.00000 1.00000 0 0
+-0.50000 1.50000 1.00000 0 0
+
+24
+1.58114
+2
+1.00000 0.50000 0.50000 0 0
+1.00000 -0.00000 -1.00000 0 0
+
+24
+0.70711
+3
+1.00000 1.00000 1.00000 0 0
+0.50000 1.00000 1.50000 0 0
+0.50000 1.50000 1.00000 0 0
+
+8
+0.70711
+3
+1.00000 1.00000 1.00000 0 0
+1.00000 1.50000 1.50000 0 0
+0.50000 1.50000 1.00000 0 0
+
+24
+1.00000
+3
+0.50000 0.50000 1.00000 0 0
+1.00000 1.00000 1.00000 0 0
+1.50000 0.50000 1.00000 0 0
+
+24
+1.00000
+3
+0.50000 0.50000 1.00000 0 0
+1.00000 0.50000 1.50000 0 0
+1.50000 0.50000 1.00000 0 0
+
+8
+0.70711
+4
+1.00000 1.00000 1.00000 0 0
+1.00000 1.50000 1.50000 0 0
+0.50000 1.00000 1.50000 0 0
+0.50000 1.50000 1.00000 0 0
+
+12
+1.00000
+4
+0.50000 0.50000 1.00000 0 0
+1.00000 -0.00000 1.00000 0 0
+1.00000 1.00000 1.00000 0 0
+1.50000 0.50000 1.00000 0 0
+
+24
+1.00000
+4
+0.50000 0.50000 1.00000 0 0
+1.00000 0.50000 1.50000 0 0
+1.00000 1.00000 1.00000 0 0
+1.50000 0.50000 1.00000 0 0
+
+24
+1.00000
+4
+0.50000 0.50000 1.00000 0 0
+1.00000 0.50000 0.50000 0 0
+1.00000 1.00000 1.00000 0 0
+1.50000 0.50000 1.00000 0 0
+
diff --git a/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=0.5,0.5_c=1/go b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=0.5,0.5_c=1/go
new file mode 100755
index 0000000..ae1f56d
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=0.5,0.5_c=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.7 -3=1 -4=1 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=0.5,0.5_c=1/job.in b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=0.5,0.5_c=1/job.in
new file mode 100755
index 0000000..d6b2018
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=0.5,0.5_c=1/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J C2_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=0.5,0.5_c=1/rndstr.in b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=0.5,0.5_c=1/rndstr.in
new file mode 100644
index 0000000..b37c98f
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=0.5,0.5_c=1/rndstr.in
@@ -0,0 +1,19 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.37987 0.37987 0.37987 c_A=1
+0.12013 -0.37987 0.87987 c_A=1
+-0.37987 0.87987 0.12013 c_A=1
+0.87987 0.12013 -0.37987 c_A=1
+-0.37987 -0.37987 -0.37987 c_A=1
+0.87987 0.37987 0.12013 c_A=1
+0.37987 0.12013 0.87987 c_A=1
+0.12013 0.87987 0.37987 c_A=1
+
+0 0 0 a_A=0.5,a_B=0.5
+0.5 0 0.5 a_A=0.5,a_B=0.5
+0 0.5 0.5 a_A=0.5,a_B=0.5
+0.5 0.5 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=0.5,0.5_c=1/rndstrgrp.out b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=0.5,0.5_c=1/rndstrgrp.out
new file mode 100644
index 0000000..0a1ca8b
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=0.5,0.5_c=1/rndstrgrp.out
@@ -0,0 +1,20 @@
+1.000000 0.000000 0.000000
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+0.000000 0.000000 1.000000
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+-0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
+0.500000 -0.000000 0.500000 a_A=0.500000,a_B=0.500000
+-0.000000 0.500000 0.500000 a_A=0.500000,a_B=0.500000
+0.500000 0.500000 0.000000 a_A=0.500000,a_B=0.500000
+
+0.379870 0.379870 0.379870 c_A=1.000000
+0.120130 -0.379870 0.879870 c_A=1.000000
+-0.379870 0.879870 0.120130 c_A=1.000000
+0.879870 0.120130 -0.379870 c_A=1.000000
+-0.379870 -0.379870 -0.379870 c_A=1.000000
+0.879870 0.379870 0.120130 c_A=1.000000
+0.379870 0.120130 0.879870 c_A=1.000000
+0.120130 0.879870 0.379870 c_A=1.000000
diff --git a/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=0.5,0.5_c=1/sqsparam.in b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=0.5,0.5_c=1/sqsparam.in
new file mode 100644
index 0000000..c74c870
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=0.5,0.5_c=1/sqsparam.in
@@ -0,0 +1 @@
+2 10 2 8
diff --git a/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..7b268d1
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out
@@ -0,0 +1,29 @@
+2	0.416143	0.000000	0.000000	0.000000
+2	0.563440	0.000000	0.000000	0.000000
+2	0.612527	0.000000	0.000000	0.000000
+2	0.832259	0.000000	0.000000	0.000000
+2	0.893300	0.000000	0.000000	0.000000
+2	0.925046	0.000000	0.000000	0.000000
+2	0.945870	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.100970	0.000000	0.000000	0.000000
+2	1.147809	0.000000	0.000000	0.000000
+2	1.147809	0.000000	0.000000	0.000000
+2	1.172685	0.000000	0.000000	0.000000
+2	1.285961	0.000000	0.000000	0.000000
+3	0.612527	0.000000	0.000000	0.000000
+3	0.612527	0.000000	0.000000	0.000000
+3	0.612527	0.000000	0.000000	0.000000
+3	0.612527	0.000000	0.000000	0.000000
+3	0.832259	0.000000	0.000000	0.000000
+3	0.832259	0.000000	0.000000	0.000000
+3	0.893300	0.000000	0.000000	0.000000
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+3	0.893300	0.000000	0.000000	0.000000
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+4	0.612527	0.000000	0.000000	0.000000
+4	0.612527	0.000000	0.000000	0.000000
+4	0.832259	0.000000	0.000000	0.000000
+4	0.832259	-0.333333	0.000000	-0.333333
+4	0.832259	0.000000	0.000000	0.000000
+Objective_function= -235.457703
diff --git a/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=1_c=0.5,0.5/bestsqs.out b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=1_c=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..066a36d
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=1_c=0.5,0.5/bestsqs.out
@@ -0,0 +1,54 @@
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+-0.620130 -0.620130 0.379870 c_B
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+-1.620130 0.379870 0.379870 c_B
+-1.620130 -0.620130 0.379870 c_A
+-0.379870 0.620130 0.620130 c_A
+-1.379870 -0.379870 0.620130 c_B
+-0.379870 -0.379870 0.620130 c_A
+-1.379870 0.620130 0.620130 c_B
+-1.120130 1.379870 0.120130 c_A
+-1.120130 -1.620130 0.120130 c_A
+-1.120130 0.379870 0.120130 c_B
+-1.120130 -0.620130 0.120130 c_B
+-0.879870 -1.379870 0.879870 c_A
+-0.879870 -0.379870 0.879870 c_A
+-0.879870 1.620130 0.879870 c_B
+-0.879870 0.620130 0.879870 c_B
+-0.620130 -0.879870 0.879870 c_A
+-0.620130 0.120130 0.879870 c_A
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+-0.620130 1.120130 0.879870 c_B
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+-1.120130 1.120130 0.620130 c_B
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+-1.120130 -0.879870 0.620130 c_A
+-0.879870 -0.120130 0.379870 c_A
+-0.879870 0.879870 0.379870 c_B
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+-1.500000 -0.500000 1.000000 a_A
diff --git a/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=1_c=0.5,0.5/clusters.out b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=1_c=0.5,0.5/clusters.out
new file mode 100644
index 0000000..1795eb3
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=1_c=0.5,0.5/clusters.out
@@ -0,0 +1,188 @@
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+
diff --git a/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=1_c=0.5,0.5/go b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=1_c=0.5,0.5/go
new file mode 100755
index 0000000..c2442e6
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=1_c=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.3 -3=0.9 -4=0.85 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=1_c=0.5,0.5/job.in b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=1_c=0.5,0.5/job.in
new file mode 100755
index 0000000..d6b2018
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=1_c=0.5,0.5/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J C2_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=1_c=0.5,0.5/rndstr.in b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=1_c=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..cd44b6b
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=1_c=0.5,0.5/rndstr.in
@@ -0,0 +1,19 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.37987 0.37987 0.37987 c_A=0.5,c_B=0.5
+0.12013 -0.37987 0.87987 c_A=0.5,c_B=0.5
+-0.37987 0.87987 0.12013 c_A=0.5,c_B=0.5
+0.87987 0.12013 -0.37987 c_A=0.5,c_B=0.5
+-0.37987 -0.37987 -0.37987 c_A=0.5,c_B=0.5
+0.87987 0.37987 0.12013 c_A=0.5,c_B=0.5
+0.37987 0.12013 0.87987 c_A=0.5,c_B=0.5
+0.12013 0.87987 0.37987 c_A=0.5,c_B=0.5
+
+0 0 0 a_A=1
+0.5 0 0.5 a_A=1
+0 0.5 0.5 a_A=1
+0.5 0.5 0 a_A=1
diff --git a/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=1_c=0.5,0.5/rndstrgrp.out b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=1_c=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..0ec66ee
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=1_c=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,20 @@
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+
+0.379870 0.379870 0.379870 c_A=0.500000,c_B=0.500000
+-0.379870 -0.379870 -0.379870 c_A=0.500000,c_B=0.500000
+0.879870 0.379870 0.120130 c_A=0.500000,c_B=0.500000
+0.120130 -0.379870 0.879870 c_A=0.500000,c_B=0.500000
+0.379870 0.120130 0.879870 c_A=0.500000,c_B=0.500000
+-0.379870 0.879870 0.120130 c_A=0.500000,c_B=0.500000
+0.879870 0.120130 -0.379870 c_A=0.500000,c_B=0.500000
+0.120130 0.879870 0.379870 c_A=0.500000,c_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=1.000000
+0.500000 0.000000 0.500000 a_A=1.000000
+0.000000 0.500000 0.500000 a_A=1.000000
+0.500000 0.500000 0.000000 a_A=1.000000
diff --git a/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=1_c=0.5,0.5/sqsparam.in b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=1_c=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..02d74b3
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/sqsdb_lev=1_a=1_c=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+1 10 1 5
diff --git a/data/sqsdb/PYRITE_C2/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestcorr.out b/data/sqsdb/PYRITE_C2/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..69ea4fc
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestcorr.out
@@ -0,0 +1,27 @@
+2	0.416129	0.000000	0.000000	0.000000
+2	0.416143	0.000000	0.000000	0.000000
+2	0.563440	0.000000	0.000000	0.000000
+2	0.612527	0.000000	0.000000	0.000000
+2	0.642980	0.000000	0.000000	0.000000
+2	0.657954	0.000000	0.000000	0.000000
+2	0.707107	-0.166667	0.000000	-0.166667
+2	0.820466	0.000000	0.000000	0.000000
+2	0.832259	-0.833333	0.000000	-0.833333
+2	0.893300	0.000000	0.000000	0.000000
+3	0.563440	0.000000	0.000000	0.000000
+3	0.612527	0.000000	0.000000	0.000000
+3	0.612527	0.000000	0.000000	0.000000
+3	0.612527	0.000000	0.000000	0.000000
+3	0.612527	0.000000	0.000000	0.000000
+3	0.612527	0.000000	0.000000	0.000000
+3	0.642980	-0.250000	0.000000	-0.250000
+3	0.642980	-0.083333	0.000000	-0.083333
+3	0.642980	-0.083333	0.000000	-0.083333
+4	0.612527	0.000000	0.000000	0.000000
+4	0.612527	0.000000	0.000000	0.000000
+4	0.612527	0.000000	0.000000	0.000000
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+4	0.642980	0.000000	0.000000	0.000000
+4	0.642980	0.000000	0.000000	0.000000
+4	0.642980	0.000000	0.000000	0.000000
+Objective_function= -343.316580
diff --git a/data/sqsdb/PYRITE_C2/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestsqs.out b/data/sqsdb/PYRITE_C2/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..4b9a5db
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestsqs.out
@@ -0,0 +1,54 @@
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diff --git a/data/sqsdb/PYRITE_C2/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/clusters.out b/data/sqsdb/PYRITE_C2/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/clusters.out
new file mode 100644
index 0000000..32b634e
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/clusters.out
@@ -0,0 +1,179 @@
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+
diff --git a/data/sqsdb/PYRITE_C2/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/go b/data/sqsdb/PYRITE_C2/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/go
new file mode 100755
index 0000000..49239e7
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=0.9 -3=0.65 -4=0.65 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/PYRITE_C2/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/job.in b/data/sqsdb/PYRITE_C2/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/job.in
new file mode 100755
index 0000000..2ad8fd3
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J C2_lv2
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/PYRITE_C2/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstr.in b/data/sqsdb/PYRITE_C2/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..633c238
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstr.in
@@ -0,0 +1,19 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.37987 0.37987 0.37987 c_A=0.5,c_B=0.5
+0.12013 -0.37987 0.87987 c_A=0.5,c_B=0.5
+-0.37987 0.87987 0.12013 c_A=0.5,c_B=0.5
+0.87987 0.12013 -0.37987 c_A=0.5,c_B=0.5
+-0.37987 -0.37987 -0.37987 c_A=0.5,c_B=0.5
+0.87987 0.37987 0.12013 c_A=0.5,c_B=0.5
+0.37987 0.12013 0.87987 c_A=0.5,c_B=0.5
+0.12013 0.87987 0.37987 c_A=0.5,c_B=0.5
+
+0 0 0 a_A=0.5,a_B=0.5
+0.5 0 0.5 a_A=0.5,a_B=0.5
+0 0.5 0.5 a_A=0.5,a_B=0.5
+0.5 0.5 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/PYRITE_C2/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstrgrp.out b/data/sqsdb/PYRITE_C2/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..4414886
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,20 @@
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+0.000000 0.000000 1.000000
+
+0.379870 0.379870 0.379870 c_A=0.500000,c_B=0.500000
+-0.379870 -0.379870 -0.379870 c_A=0.500000,c_B=0.500000
+0.879870 0.379870 0.120130 c_A=0.500000,c_B=0.500000
+0.120130 -0.379870 0.879870 c_A=0.500000,c_B=0.500000
+0.379870 0.120130 0.879870 c_A=0.500000,c_B=0.500000
+-0.379870 0.879870 0.120130 c_A=0.500000,c_B=0.500000
+0.879870 0.120130 -0.379870 c_A=0.500000,c_B=0.500000
+0.120130 0.879870 0.379870 c_A=0.500000,c_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
+0.500000 0.000000 0.500000 a_A=0.500000,a_B=0.500000
+0.000000 0.500000 0.500000 a_A=0.500000,a_B=0.500000
+0.500000 0.500000 0.000000 a_A=0.500000,a_B=0.500000
diff --git a/data/sqsdb/PYRITE_C2/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/sqsparam.in b/data/sqsdb/PYRITE_C2/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..c74c870
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+2 10 2 8
diff --git a/data/sqsdb/PYRITE_C2/sqsgen.in b/data/sqsdb/PYRITE_C2/sqsgen.in
new file mode 100644
index 0000000..46d1288
--- /dev/null
+++ b/data/sqsdb/PYRITE_C2/sqsgen.in
@@ -0,0 +1,4 @@
+level=0 a=1         c=1
+level=1 a=0.5,0.5   c=1
+level=1 a=1         c=0.5,0.5
+level=2 a=0.5,0.5   c=0.5,0.5
diff --git a/data/sqsdb/REO3_D09/rndstr.skel b/data/sqsdb/REO3_D09/rndstr.skel
new file mode 100644
index 0000000..ef08313
--- /dev/null
+++ b/data/sqsdb/REO3_D09/rndstr.skel
@@ -0,0 +1,11 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.5 0 0 d
+0 0.5 0 d
+0 0 0.5 d
+
+0 0 0 a
diff --git a/data/sqsdb/REO3_D09/rndstr.skel.sspp b/data/sqsdb/REO3_D09/rndstr.skel.sspp
new file mode 100644
index 0000000..5a1b792
--- /dev/null
+++ b/data/sqsdb/REO3_D09/rndstr.skel.sspp
@@ -0,0 +1,11 @@
+#const a=1;
+{a} {a} {a} {90} {90} {90}
+1 0 0
+0 1 0
+0 0 1
+#const D="d";
+{1/2} {0} {0} {D}
+{0} {1/2} {0} {D}
+{0} {0} {1/2} {D}
+#const A="a";
+{0} {0} {0} {A}
diff --git a/data/sqsdb/REO3_D09/sqsdb_lev=0_a=1_d=1/bestsqs.out b/data/sqsdb/REO3_D09/sqsdb_lev=0_a=1_d=1/bestsqs.out
new file mode 100644
index 0000000..7ced17d
--- /dev/null
+++ b/data/sqsdb/REO3_D09/sqsdb_lev=0_a=1_d=1/bestsqs.out
@@ -0,0 +1,10 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
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+0.500000 0.000000 0.000000 d_A
+0.000000 0.500000 0.000000 d_A
+0.000000 0.000000 0.500000 d_A
+0.000000 0.000000 0.000000 a_A
diff --git a/data/sqsdb/REO3_D09/sqsdb_lev=0_a=1_d=1/rndstr.in b/data/sqsdb/REO3_D09/sqsdb_lev=0_a=1_d=1/rndstr.in
new file mode 100644
index 0000000..cd356be
--- /dev/null
+++ b/data/sqsdb/REO3_D09/sqsdb_lev=0_a=1_d=1/rndstr.in
@@ -0,0 +1,11 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.5 0 0 d_A=1
+0 0.5 0 d_A=1
+0 0 0.5 d_A=1
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/REO3_D09/sqsdb_lev=1_a=0.5,0.5_d=1/bestcorr.out b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=0.5,0.5_d=1/bestcorr.out
new file mode 100644
index 0000000..05e2bb6
--- /dev/null
+++ b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=0.5,0.5_d=1/bestcorr.out
@@ -0,0 +1,16 @@
+2	1.000000	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.732051	0.000000	0.000000	0.000000
+2	2.000000	-0.333333	0.000000	-0.333333
+2	2.236068	0.000000	0.000000	0.000000
+2	2.449490	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.732051	0.000000	0.000000	0.000000
+4	1.414214	-0.333333	0.000000	-0.333333
+4	1.414214	0.000000	0.000000	0.000000
+4	1.414214	1.000000	0.000000	1.000000
+4	1.732051	0.000000	0.000000	0.000000
+4	1.732051	0.000000	0.000000	0.000000
+4	1.732051	-0.333333	0.000000	-0.333333
+Objective_function= -326.532039
diff --git a/data/sqsdb/REO3_D09/sqsdb_lev=1_a=0.5,0.5_d=1/bestsqs.out b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=0.5,0.5_d=1/bestsqs.out
new file mode 100644
index 0000000..9f060c3
--- /dev/null
+++ b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=0.5,0.5_d=1/bestsqs.out
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
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+-1.000000 1.000000 -1.000000
+1.000000 -1.000000 -1.000000
+-2.000000 -2.000000 0.000000
+-1.000000 -2.000000 -1.000000 a_A
+-2.000000 -1.000000 -1.000000 a_B
+-1.000000 -1.000000 -1.000000 a_B
+-0.000000 -1.000000 -1.000000 a_A
+-1.000000 -0.000000 -1.000000 a_B
+-2.000000 -2.000000 -1.000000 a_A
+-1.000000 -1.000000 -2.000000 a_B
+-2.000000 -2.000000 -2.000000 a_A
+-0.500000 -2.000000 -1.000000 d_A
+-1.500000 -1.000000 -1.000000 d_A
+-0.500000 -1.000000 -1.000000 d_A
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+-0.500000 -0.000000 -1.000000 d_A
+-1.500000 -2.000000 -1.000000 d_A
+-1.500000 -0.000000 -1.000000 d_A
+-2.500000 -1.000000 -1.000000 d_A
+-1.000000 -1.500000 -1.000000 d_A
+-2.000000 -0.500000 -1.000000 d_A
+-1.000000 -0.500000 -1.000000 d_A
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+-1.000000 0.500000 -1.000000 d_A
+-2.000000 -1.500000 -1.000000 d_A
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+-1.000000 -2.500000 -1.000000 d_A
+-2.000000 -1.000000 -1.500000 d_A
+-1.000000 -2.000000 -1.500000 d_A
+-1.000000 -1.000000 -0.500000 d_A
+-1.000000 -0.000000 -1.500000 d_A
+-0.000000 -1.000000 -1.500000 d_A
+-2.000000 -2.000000 -0.500000 d_A
+-1.000000 -1.000000 -1.500000 d_A
+-2.000000 -2.000000 -1.500000 d_A
diff --git a/data/sqsdb/REO3_D09/sqsdb_lev=1_a=0.5,0.5_d=1/clusters.out b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=0.5,0.5_d=1/clusters.out
new file mode 100644
index 0000000..c750a43
--- /dev/null
+++ b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=0.5,0.5_d=1/clusters.out
@@ -0,0 +1,105 @@
+3
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+6
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+
+6
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+
diff --git a/data/sqsdb/REO3_D09/sqsdb_lev=1_a=0.5,0.5_d=1/go b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=0.5,0.5_d=1/go
new file mode 100755
index 0000000..cc85565
--- /dev/null
+++ b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=0.5,0.5_d=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2.5 -3=1.8 -4=1.8 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/REO3_D09/sqsdb_lev=1_a=0.5,0.5_d=1/job.in b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=0.5,0.5_d=1/job.in
new file mode 100755
index 0000000..4a6ce90
--- /dev/null
+++ b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=0.5,0.5_d=1/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J D09_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/REO3_D09/sqsdb_lev=1_a=0.5,0.5_d=1/rndstr.in b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=0.5,0.5_d=1/rndstr.in
new file mode 100644
index 0000000..b13a581
--- /dev/null
+++ b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=0.5,0.5_d=1/rndstr.in
@@ -0,0 +1,11 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.5 0 0 d_A=1
+0 0.5 0 d_A=1
+0 0 0.5 d_A=1
+
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/REO3_D09/sqsdb_lev=1_a=0.5,0.5_d=1/rndstrgrp.out b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=0.5,0.5_d=1/rndstrgrp.out
new file mode 100644
index 0000000..31fe98a
--- /dev/null
+++ b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=0.5,0.5_d=1/rndstrgrp.out
@@ -0,0 +1,12 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
+
+0.500000 0.000000 0.000000 d_A=1.000000
+0.000000 0.500000 0.000000 d_A=1.000000
+0.000000 0.000000 0.500000 d_A=1.000000
diff --git a/data/sqsdb/REO3_D09/sqsdb_lev=1_a=0.5,0.5_d=1/sqsparam.in b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=0.5,0.5_d=1/sqsparam.in
new file mode 100644
index 0000000..c74c870
--- /dev/null
+++ b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=0.5,0.5_d=1/sqsparam.in
@@ -0,0 +1 @@
+2 10 2 8
diff --git a/data/sqsdb/REO3_D09/sqsdb_lev=1_a=1_d=0.5,0.5/bestcorr.out b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=1_d=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..d0d3d95
--- /dev/null
+++ b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=1_d=0.5,0.5/bestcorr.out
@@ -0,0 +1,24 @@
+2	0.707107	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.224745	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.581139	0.000000	0.000000	0.000000
+2	1.732051	0.000000	0.000000	0.000000
+2	1.870829	0.000000	0.000000	0.000000
+2	2.000000	-0.333333	0.000000	-0.333333
+2	2.000000	-0.333333	0.000000	-0.333333
+3	0.707107	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+4	1.000000	0.000000	0.000000	0.000000
+4	1.000000	-0.333333	0.000000	-0.333333
+4	1.000000	-0.333333	0.000000	-0.333333
+Objective_function= -342.952915
diff --git a/data/sqsdb/REO3_D09/sqsdb_lev=1_a=1_d=0.5,0.5/bestsqs.out b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=1_d=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..8fd8cd2
--- /dev/null
+++ b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=1_d=0.5,0.5/bestsqs.out
@@ -0,0 +1,38 @@
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diff --git a/data/sqsdb/REO3_D09/sqsdb_lev=1_a=1_d=0.5,0.5/clusters.out b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=1_d=0.5,0.5/clusters.out
new file mode 100644
index 0000000..f5e3fc7
--- /dev/null
+++ b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=1_d=0.5,0.5/clusters.out
@@ -0,0 +1,153 @@
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+
diff --git a/data/sqsdb/REO3_D09/sqsdb_lev=1_a=1_d=0.5,0.5/go b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=1_d=0.5,0.5/go
new file mode 100755
index 0000000..7ffa23c
--- /dev/null
+++ b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=1_d=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2 -3=1.3 -4=1 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/REO3_D09/sqsdb_lev=1_a=1_d=0.5,0.5/job.in b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=1_d=0.5,0.5/job.in
new file mode 100755
index 0000000..4a6ce90
--- /dev/null
+++ b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=1_d=0.5,0.5/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J D09_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/REO3_D09/sqsdb_lev=1_a=1_d=0.5,0.5/rndstr.in b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=1_d=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..45eec9d
--- /dev/null
+++ b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=1_d=0.5,0.5/rndstr.in
@@ -0,0 +1,11 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.5 0 0 d_A=0.5,d_B=0.5
+0 0.5 0 d_A=0.5,d_B=0.5
+0 0 0.5 d_A=0.5,d_B=0.5
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/REO3_D09/sqsdb_lev=1_a=1_d=0.5,0.5/rndstrgrp.out b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=1_d=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..01b4422
--- /dev/null
+++ b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=1_d=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,12 @@
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+-0.000000 0.000000 0.500000 d_A=0.500000,d_B=0.500000
+-0.000000 0.500000 0.000000 d_A=0.500000,d_B=0.500000
+0.500000 0.000000 0.000000 d_A=0.500000,d_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=1.000000
diff --git a/data/sqsdb/REO3_D09/sqsdb_lev=1_a=1_d=0.5,0.5/sqsparam.in b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=1_d=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..fa5710b
--- /dev/null
+++ b/data/sqsdb/REO3_D09/sqsdb_lev=1_a=1_d=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+2 10 2 5
diff --git a/data/sqsdb/REO3_D09/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/bestcorr.out b/data/sqsdb/REO3_D09/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..dd5ff51
--- /dev/null
+++ b/data/sqsdb/REO3_D09/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/bestcorr.out
@@ -0,0 +1,24 @@
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+4	1.000000	-0.333333	0.000000	-0.333333
+4	1.000000	-0.333333	0.000000	-0.333333
+Objective_function= -467.812681
diff --git a/data/sqsdb/REO3_D09/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/bestsqs.out b/data/sqsdb/REO3_D09/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..c5aa495
--- /dev/null
+++ b/data/sqsdb/REO3_D09/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/bestsqs.out
@@ -0,0 +1,38 @@
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diff --git a/data/sqsdb/REO3_D09/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/clusters.out b/data/sqsdb/REO3_D09/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/clusters.out
new file mode 100644
index 0000000..4143f14
--- /dev/null
+++ b/data/sqsdb/REO3_D09/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/clusters.out
@@ -0,0 +1,154 @@
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+1.00000 1.00000 0.50000 0 0
+1.00000 0.50000 0.00000 0 0
+
diff --git a/data/sqsdb/REO3_D09/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/go b/data/sqsdb/REO3_D09/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/go
new file mode 100755
index 0000000..3a4f832
--- /dev/null
+++ b/data/sqsdb/REO3_D09/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.5 -3=1. -4=1 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/REO3_D09/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/job.in b/data/sqsdb/REO3_D09/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/job.in
new file mode 100755
index 0000000..fb36021
--- /dev/null
+++ b/data/sqsdb/REO3_D09/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J D09_lv2
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/REO3_D09/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/rndstr.in b/data/sqsdb/REO3_D09/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..2e82732
--- /dev/null
+++ b/data/sqsdb/REO3_D09/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/rndstr.in
@@ -0,0 +1,11 @@
+
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.5 0 0 d_A=0.5,d_B=0.5
+0 0.5 0 d_A=0.5,d_B=0.5
+0 0 0.5 d_A=0.5,d_B=0.5
+
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/REO3_D09/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/rndstrgrp.out b/data/sqsdb/REO3_D09/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..1417103
--- /dev/null
+++ b/data/sqsdb/REO3_D09/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,12 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+-0.000000 0.000000 0.500000 d_A=0.500000,d_B=0.500000
+-0.000000 0.500000 0.000000 d_A=0.500000,d_B=0.500000
+0.500000 0.000000 0.000000 d_A=0.500000,d_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
diff --git a/data/sqsdb/REO3_D09/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/sqsparam.in b/data/sqsdb/REO3_D09/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..fa5710b
--- /dev/null
+++ b/data/sqsdb/REO3_D09/sqsdb_lev=2_a=0.5,0.5_d=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+2 10 2 5
diff --git a/data/sqsdb/REO3_D09/sqsgen.in b/data/sqsdb/REO3_D09/sqsgen.in
new file mode 100644
index 0000000..5363ce3
--- /dev/null
+++ b/data/sqsdb/REO3_D09/sqsgen.in
@@ -0,0 +1,4 @@
+level=0 a=1         d=1
+level=1 a=0.5,0.5   d=1
+level=1 a=1         d=0.5,0.5
+level=2 a=0.5,0.5   d=0.5,0.5
diff --git a/data/sqsdb/ROCKSALT_B1/equiv.in b/data/sqsdb/ROCKSALT_B1/equiv.in
new file mode 100644
index 0000000..efc73ad
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/equiv.in
@@ -0,0 +1 @@
+a=b
diff --git a/data/sqsdb/ROCKSALT_B1/rndstr.skel b/data/sqsdb/ROCKSALT_B1/rndstr.skel
new file mode 100644
index 0000000..2d1ae37
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/rndstr.skel
@@ -0,0 +1,6 @@
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+0    0    0   a
+0.5    0.5    0.5   b
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=0_a=1_b=1/bestsqs.out b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=0_a=1_b=1/bestsqs.out
new file mode 100644
index 0000000..4db0ef5
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=0_a=1_b=1/bestsqs.out
@@ -0,0 +1,8 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+0.000000 0.000000 0.000000 a_A
+0.500000 0.500000 0.500000 b_A
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=0_a=1_b=1/rndstr.in b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=0_a=1_b=1/rndstr.in
new file mode 100644
index 0000000..645afd2
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=0_a=1_b=1/rndstr.in
@@ -0,0 +1,6 @@
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+0 0 0 a_A=1
+0.5 0.5 0.5 b_A=1
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=1_a=0.5,0.5_b=1/bestcorr.out b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=1_a=0.5,0.5_b=1/bestcorr.out
new file mode 100644
index 0000000..36fbc74
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=1_a=0.5,0.5_b=1/bestcorr.out
@@ -0,0 +1,16 @@
+2	0.707107	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.224745	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.581139	-0.083333	0.000000	-0.083333
+2	1.732051	0.000000	0.000000	0.000000
+2	1.870829	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+Objective_function= -77.061206
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=1_a=0.5,0.5_b=1/bestsqs.out b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=1_a=0.5,0.5_b=1/bestsqs.out
new file mode 100644
index 0000000..fea857b
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=1_a=0.5,0.5_b=1/bestsqs.out
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+-0.500000 0.500000 2.000000
+-0.500000 -0.500000 0.000000
+2.000000 -2.000000 0.000000
+-0.000000 -0.500000 0.500000 a_A
+0.500000 -1.000000 0.500000 a_A
+1.000000 -1.500000 0.500000 a_B
+1.500000 -2.000000 0.500000 a_B
+-0.000000 -0.500000 1.500000 a_A
+-0.500000 -0.500000 2.000000 a_B
+0.500000 -1.000000 1.500000 a_B
+-0.000000 -1.000000 2.000000 a_A
+1.000000 -1.500000 1.500000 a_B
+0.500000 -1.500000 2.000000 a_A
+-0.500000 0.000000 1.500000 a_A
+1.000000 -2.000000 2.000000 a_B
+-0.500000 -0.500000 1.000000 a_A
+0.000000 -1.000000 1.000000 a_B
+0.500000 -1.500000 1.000000 a_B
+1.000000 -2.000000 1.000000 a_A
+-0.500000 -0.000000 2.000000 b_A
+0.000000 -0.500000 2.000000 b_A
+0.500000 -1.000000 2.000000 b_A
+1.000000 -1.500000 2.000000 b_A
+-0.000000 -0.500000 1.000000 b_A
+-0.500000 -0.500000 1.500000 b_A
+0.500000 -1.000000 1.000000 b_A
+-0.000000 -1.000000 1.500000 b_A
+1.000000 -1.500000 1.000000 b_A
+0.500000 -1.500000 1.500000 b_A
+1.500000 -2.000000 1.000000 b_A
+1.000000 -2.000000 1.500000 b_A
+-0.500000 -0.500000 0.500000 b_A
+0.000000 -1.000000 0.500000 b_A
+0.500000 -1.500000 0.500000 b_A
+1.000000 -2.000000 0.500000 b_A
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=1_a=0.5,0.5_b=1/clusters.out b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=1_a=0.5,0.5_b=1/clusters.out
new file mode 100644
index 0000000..4cf6de1
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=1_a=0.5,0.5_b=1/clusters.out
@@ -0,0 +1,99 @@
+6
+0.70711
+2
+1.00000 1.00000 1.00000 0 0
+0.50000 1.00000 0.50000 0 0
+
+3
+1.00000
+2
+1.00000 1.00000 1.00000 0 0
+-0.00000 1.00000 1.00000 0 0
+
+12
+1.22474
+2
+1.00000 1.00000 1.00000 0 0
+-0.00000 0.50000 1.50000 0 0
+
+6
+1.41421
+2
+1.00000 1.00000 1.00000 0 0
+-0.00000 1.00000 2.00000 0 0
+
+12
+1.58114
+2
+1.00000 1.00000 1.00000 0 0
+-0.50000 0.50000 1.00000 0 0
+
+4
+1.73205
+2
+1.00000 1.00000 1.00000 0 0
+-0.00000 -0.00000 2.00000 0 0
+
+24
+1.87083
+2
+1.00000 1.00000 1.00000 0 0
+-0.50000 -0.00000 1.50000 0 0
+
+8
+0.70711
+3
+1.00000 1.00000 1.00000 0 0
+0.50000 1.00000 0.50000 0 0
+0.50000 0.50000 1.00000 0 0
+
+12
+1.00000
+3
+1.00000 1.00000 1.00000 0 0
+0.50000 0.50000 1.00000 0 0
+-0.00000 1.00000 1.00000 0 0
+
+24
+1.22474
+3
+1.00000 1.00000 1.00000 0 0
+0.50000 0.50000 1.00000 0 0
+-0.00000 0.50000 1.50000 0 0
+
+24
+1.22474
+3
+1.00000 1.00000 1.00000 0 0
+0.50000 1.00000 0.50000 0 0
+-0.00000 0.50000 1.50000 0 0
+
+24
+1.22474
+3
+1.00000 1.00000 1.00000 0 0
+1.00000 0.50000 1.50000 0 0
+-0.00000 0.50000 1.50000 0 0
+
+24
+1.22474
+3
+1.00000 1.00000 1.00000 0 0
+1.00000 -0.00000 1.00000 0 0
+-0.00000 0.50000 1.50000 0 0
+
+8
+1.22474
+3
+1.00000 1.00000 1.00000 0 0
+0.50000 -0.00000 0.50000 0 0
+-0.00000 0.50000 1.50000 0 0
+
+2
+0.70711
+4
+1.00000 1.00000 1.00000 0 0
+1.00000 0.50000 0.50000 0 0
+0.50000 1.00000 0.50000 0 0
+0.50000 0.50000 1.00000 0 0
+
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=1_a=0.5,0.5_b=1/go b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=1_a=0.5,0.5_b=1/go
new file mode 100755
index 0000000..03e50a9
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=1_a=0.5,0.5_b=1/go
@@ -0,0 +1,2 @@
+#!/bin/sh
+corrdump -nop -noe -2=1.9 -3=1.3 -4=0.9  -ro -l=rndstr.in  -clus ; getclus
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=1_a=0.5,0.5_b=1/job.in b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=1_a=0.5,0.5_b=1/job.in
new file mode 100755
index 0000000..1fc51bb
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=1_a=0.5,0.5_b=1/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -wr=20 -wn=0.5 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=1_a=0.5,0.5_b=1/rndstr.in b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=1_a=0.5,0.5_b=1/rndstr.in
new file mode 100644
index 0000000..67ff35a
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=1_a=0.5,0.5_b=1/rndstr.in
@@ -0,0 +1,6 @@
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+0 0 0 a_A=0.5,a_B=0.5
+0.5 0.5 0.5 b_A=1
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=1_a=0.5,0.5_b=1/rndstrgrp.out b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=1_a=0.5,0.5_b=1/rndstrgrp.out
new file mode 100644
index 0000000..280a7f5
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=1_a=0.5,0.5_b=1/rndstrgrp.out
@@ -0,0 +1,10 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+
+1.000000 1.000000 1.000000 a_A=0.500000,a_B=0.500000
+
+0.500000 0.500000 0.500000 b_A=1.000000
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=1_a=1_b=0.5,0.5/bestsqs.out b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=1_a=1_b=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..f73b5c1
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=1_a=1_b=0.5,0.5/bestsqs.out
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+-0.500000 0.500000 2.000000
+-0.500000 -0.500000 0.000000
+2.000000 -2.000000 0.000000
+0.000000 -0.500000 1.000000 b_A
+0.500000 -1.000000 1.000000 b_A
+1.000000 -1.500000 1.000000 b_B
+1.500000 -2.000000 1.000000 b_B
+0.000000 -0.500000 2.000000 b_A
+0.000000 -1.000000 0.500000 b_B
+0.500000 -1.000000 2.000000 b_B
+0.500000 -1.500000 0.500000 b_A
+1.000000 -1.500000 2.000000 b_B
+1.000000 -2.000000 0.500000 b_A
+-0.500000 0.000000 2.000000 b_A
+-0.500000 -0.500000 0.500000 b_B
+-0.500000 -0.500000 1.500000 b_A
+0.000000 -1.000000 1.500000 b_B
+0.500000 -1.500000 1.500000 b_B
+1.000000 -2.000000 1.500000 b_A
+0.000000 -0.500000 0.500000 a_A
+0.500000 -1.000000 0.500000 a_A
+1.000000 -1.500000 0.500000 a_A
+1.500000 -2.000000 0.500000 a_A
+0.000000 -0.500000 1.500000 a_A
+-0.500000 -0.500000 2.000000 a_A
+0.500000 -1.000000 1.500000 a_A
+0.000000 -1.000000 2.000000 a_A
+1.000000 -1.500000 1.500000 a_A
+0.500000 -1.500000 2.000000 a_A
+-0.500000 0.000000 1.500000 a_A
+1.000000 -2.000000 2.000000 a_A
+-0.500000 -0.500000 1.000000 a_A
+0.000000 -1.000000 1.000000 a_A
+0.500000 -1.500000 1.000000 a_A
+1.000000 -2.000000 1.000000 a_A
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=2_a=0.75,0.25_b=1/bestcorr.out b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=2_a=0.75,0.25_b=1/bestcorr.out
new file mode 100644
index 0000000..6a3be68
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=2_a=0.75,0.25_b=1/bestcorr.out
@@ -0,0 +1,14 @@
+2	0.707107	0.250000	0.250000	0.000000
+2	1.000000	0.250000	0.250000	0.000000
+2	1.224745	0.250000	0.250000	0.000000
+2	1.414214	0.166667	0.250000	-0.083333
+2	1.581139	0.291667	0.250000	0.041667
+3	0.707107	-0.125000	-0.125000	0.000000
+3	1.000000	-0.166667	-0.125000	-0.041667
+3	1.224745	-0.166667	-0.125000	-0.041667
+3	1.224745	-0.083333	-0.125000	0.041667
+3	1.224745	-0.125000	-0.125000	0.000000
+3	1.224745	-0.125000	-0.125000	0.000000
+3	1.224745	-0.125000	-0.125000	0.000000
+4	0.707107	0.000000	0.062500	-0.062500
+Objective_function= -59.133135
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=2_a=0.75,0.25_b=1/bestsqs.out b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=2_a=0.75,0.25_b=1/bestsqs.out
new file mode 100644
index 0000000..73b3092
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=2_a=0.75,0.25_b=1/bestsqs.out
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.500000 0.500000 -1.000000
+0.000000 -1.500000 -0.500000
+-2.000000 0.500000 -0.500000
+-0.000000 -0.500000 -1.500000 a_B
+-0.000000 -0.000000 -1.000000 a_A
+-1.500000 -0.500000 -2.000000 a_A
+-1.500000 -0.000000 -1.500000 a_A
+-1.000000 -0.500000 -1.500000 a_A
+-0.500000 -0.500000 -1.000000 a_A
+-0.500000 -0.000000 -0.500000 a_B
+0.000000 -1.000000 -1.000000 a_A
+-0.000000 -0.500000 -0.500000 a_A
+-1.500000 -0.500000 -1.000000 a_A
+-1.000000 0.500000 -1.500000 a_A
+-1.000000 -1.000000 -1.000000 a_B
+-0.500000 -0.000000 -1.500000 a_B
+-0.500000 0.500000 -1.000000 a_A
+-1.500000 0.500000 -1.000000 a_A
+-1.000000 -0.000000 -1.000000 a_A
+-1.000000 -0.000000 -0.500000 b_A
+-0.500000 -0.500000 -1.500000 b_A
+-0.500000 -0.500000 -0.500000 b_A
+-0.000000 0.500000 -1.000000 b_A
+-1.500000 0.500000 -1.500000 b_A
+-1.000000 0.500000 -1.000000 b_A
+-1.000000 -0.500000 -1.000000 b_A
+-0.500000 -0.000000 -1.000000 b_A
+-0.500000 -1.000000 -1.000000 b_A
+-0.000000 0.000000 -0.500000 b_A
+-0.000000 -1.000000 -0.500000 b_A
+-1.500000 0.000000 -1.000000 b_A
+-1.500000 -1.000000 -1.000000 b_A
+-1.000000 0.000000 -1.500000 b_A
+-0.000000 -0.500000 -1.000000 b_A
+-1.500000 -0.500000 -1.500000 b_A
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=2_a=0.75,0.25_b=1/clusters.out b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=2_a=0.75,0.25_b=1/clusters.out
new file mode 100644
index 0000000..4e9d371
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=2_a=0.75,0.25_b=1/clusters.out
@@ -0,0 +1,87 @@
+6
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diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=2_a=0.75,0.25_b=1/go b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=2_a=0.75,0.25_b=1/go
new file mode 100755
index 0000000..2b26237
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=2_a=0.75,0.25_b=1/go
@@ -0,0 +1,2 @@
+#!/bin/sh
+corrdump -nop -noe -2=1.7 -3=1.3 -4=0.9  -ro -l=rndstr.in  -clus ; getclus
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=2_a=0.75,0.25_b=1/job.in b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=2_a=0.75,0.25_b=1/job.in
new file mode 100755
index 0000000..8487c37
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=2_a=0.75,0.25_b=1/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -wd=10.0 -wr=20 -wn=0.5 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=2_a=0.75,0.25_b=1/rndstr.in b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=2_a=0.75,0.25_b=1/rndstr.in
new file mode 100644
index 0000000..1711f83
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=2_a=0.75,0.25_b=1/rndstr.in
@@ -0,0 +1,6 @@
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+0 0 0 a_A=0.75,a_B=0.25
+0.5 0.5 0.5 b_A=1
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=2_a=0.75,0.25_b=1/rndstrgrp.out b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=2_a=0.75,0.25_b=1/rndstrgrp.out
new file mode 100644
index 0000000..692d905
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=2_a=0.75,0.25_b=1/rndstrgrp.out
@@ -0,0 +1,10 @@
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+1.000000 1.000000 1.000000 a_A=0.750000,a_B=0.250000
+
+0.500000 0.500000 0.500000 b_A=1.000000
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=2_a=1_b=0.75,0.25/bestsqs.out b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=2_a=1_b=0.75,0.25/bestsqs.out
new file mode 100644
index 0000000..ecbe45c
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=2_a=1_b=0.75,0.25/bestsqs.out
@@ -0,0 +1,38 @@
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diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/bestcorr.out b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..cea0e5f
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/bestcorr.out
@@ -0,0 +1,73 @@
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+4	0.866025	-0.083333	0.000000	-0.083333
+4	0.866025	0.166667	0.000000	0.166667
+4	0.866025	0.083333	0.000000	0.083333
+Objective_function= -137.985558
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/bestsqs.out b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..1fe74f7
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/bestsqs.out
@@ -0,0 +1,38 @@
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diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/clusters.out b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/clusters.out
new file mode 100644
index 0000000..f86d271
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/clusters.out
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diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/go b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/go
new file mode 100755
index 0000000..03e50a9
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/go
@@ -0,0 +1,2 @@
+#!/bin/sh
+corrdump -nop -noe -2=1.9 -3=1.3 -4=0.9  -ro -l=rndstr.in  -clus ; getclus
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/job.in b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/job.in
new file mode 100755
index 0000000..1fc51bb
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -wr=20 -wn=0.5 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/rndstr.in b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..c97dd72
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/rndstr.in
@@ -0,0 +1,6 @@
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+0 0 0 a_A=0.5,a_B=0.5
+0.5 0.5 0.5 b_A=0.5,b_B=0.5
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/rndstrgrp.out b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..2abae38
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,10 @@
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+
+0.500000 0.500000 0.500000 b_A=0.500000,b_B=0.500000
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/bestsqs.out b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/bestsqs.out
new file mode 100644
index 0000000..c23f978
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/bestsqs.out
@@ -0,0 +1,38 @@
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diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/bestcorr.out b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..28d8940
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/bestcorr.out
@@ -0,0 +1,25 @@
+2	0.500000	0.000000	-0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.707107	0.250000	0.250000	0.000000
+2	0.866025	0.000000	-0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.166667	0.250000	-0.083333
+2	1.118034	0.000000	-0.000000	0.000000
+3	0.707107	0.000000	-0.000000	0.000000
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+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	-0.125000	-0.125000	0.000000
+3	0.866025	0.000000	0.000000	0.000000
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+3	1.000000	0.166667	-0.000000	0.166667
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+3	1.000000	-0.166667	-0.125000	-0.041667
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+4	0.707107	-0.083333	0.000000	-0.083333
+4	0.707107	0.125000	-0.000000	0.125000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	-0.000000	0.000000
+4	0.707107	0.000000	0.062500	-0.062500
+Objective_function= -67.051807
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/bestsqs.out b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..89cc28d
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/bestsqs.out
@@ -0,0 +1,38 @@
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+-0.000000 0.500000 0.000000 b_B
+-0.000000 1.000000 2.500000 b_B
+-0.000000 0.500000 -1.000000 b_A
+-0.000000 1.000000 1.500000 b_A
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/clusters.out b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/clusters.out
new file mode 100644
index 0000000..0f7e369
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/clusters.out
@@ -0,0 +1,166 @@
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diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/go b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/go
new file mode 100755
index 0000000..f8ae602
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/go
@@ -0,0 +1,2 @@
+#!/bin/sh
+corrdump -nop -noe -2=1.2 -3=1.1 -4=0.8  -ro -l=rndstr.in  -clus ; getclus
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/job.in b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/job.in
new file mode 100755
index 0000000..1fc51bb
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -wr=20 -wn=0.5 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/rndstr.in b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..88b00db
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/rndstr.in
@@ -0,0 +1,6 @@
+1 1 1 90 90 90
+0 0.5 0.5
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+0.5 0.5 0
+0 0 0 a_A=0.75,a_B=0.25
+0.5 0.5 0.5 b_A=0.5,b_B=0.5
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/rndstrgrp.out b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..128aa26
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,10 @@
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+1.000000 1.000000 1.000000 a_A=0.750000,a_B=0.250000
+
+0.500000 0.500000 0.500000 b_A=0.500000,b_B=0.500000
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/bestcorr.out b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/bestcorr.out
new file mode 100644
index 0000000..0ce3c8c
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/bestcorr.out
@@ -0,0 +1,27 @@
+2	0.500000	0.250000	0.250000	0.000000
+2	0.707107	0.250000	0.250000	0.000000
+2	0.707107	0.250000	0.250000	0.000000
+2	0.866025	0.250000	0.250000	0.000000
+2	1.000000	0.250000	0.250000	0.000000
+2	1.000000	0.250000	0.250000	0.000000
+2	1.118034	0.250000	0.250000	0.000000
+2	1.224745	0.145833	0.250000	-0.104167
+2	1.224745	0.104167	0.250000	-0.145833
+3	0.707107	-0.125000	-0.125000	0.000000
+3	0.707107	-0.125000	-0.125000	0.000000
+3	0.707107	-0.125000	-0.125000	0.000000
+3	0.707107	-0.125000	-0.125000	0.000000
+3	0.866025	-0.062500	-0.125000	0.062500
+3	0.866025	-0.062500	-0.125000	0.062500
+3	1.000000	-0.250000	-0.125000	-0.125000
+3	1.000000	-0.125000	-0.125000	0.000000
+3	1.000000	-0.166667	-0.125000	-0.041667
+3	1.000000	-0.250000	-0.125000	-0.125000
+3	1.000000	-0.125000	-0.125000	0.000000
+3	1.000000	-0.125000	-0.125000	0.000000
+4	0.707107	0.000000	0.062500	-0.062500
+4	0.707107	0.000000	0.062500	-0.062500
+4	0.707107	0.000000	0.062500	-0.062500
+4	0.707107	0.000000	0.062500	-0.062500
+4	0.707107	0.000000	0.062500	-0.062500
+Objective_function= -73.346193
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/bestsqs.out b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/bestsqs.out
new file mode 100644
index 0000000..fab1158
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/bestsqs.out
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+-0.000000 0.500000 1.500000
+0.500000 1.500000 0.000000
+-1.500000 1.000000 0.500000
+-0.000000 1.500000 0.500000 a_B
+-0.000000 2.000000 1.000000 a_A
+-1.000000 2.500000 1.500000 a_A
+-0.500000 1.000000 1.500000 a_B
+-0.500000 1.000000 0.500000 a_B
+-0.500000 1.500000 1.000000 a_A
+-1.000000 3.000000 2.000000 a_A
+-0.000000 0.500000 0.500000 a_A
+-0.000000 1.000000 1.000000 a_A
+-0.500000 2.000000 1.500000 a_A
+-0.500000 2.000000 0.500000 a_B
+-1.000000 1.000000 1.000000 a_A
+-1.000000 1.500000 1.500000 a_A
+-0.000000 1.500000 1.500000 a_A
+-1.000000 1.500000 0.500000 a_A
+-1.000000 2.000000 1.000000 a_A
+-0.500000 1.500000 1.500000 b_B
+-0.500000 1.500000 0.500000 b_A
+-0.000000 1.000000 0.500000 b_A
+-0.500000 2.000000 1.000000 b_A
+-0.500000 2.500000 1.500000 b_B
+-1.000000 1.000000 0.500000 b_B
+-0.000000 1.500000 1.000000 b_A
+0.000000 2.000000 1.500000 b_A
+-0.500000 0.500000 0.500000 b_A
+-1.000000 1.500000 1.000000 b_B
+-1.000000 2.000000 1.500000 b_A
+-1.000000 2.000000 0.500000 b_A
+-1.000000 2.500000 1.000000 b_A
+-0.500000 1.000000 1.000000 b_A
+-0.000000 0.500000 1.000000 b_A
+0.000000 1.000000 1.500000 b_A
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/clusters.out b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/clusters.out
new file mode 100644
index 0000000..68b0590
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/clusters.out
@@ -0,0 +1,178 @@
+6
+0.50000
+2
+1.00000 1.00000 1.00000 0 0
+0.50000 1.00000 1.00000 0 0
+
+6
+0.70711
+2
+0.50000 0.50000 0.50000 0 0
+-0.00000 0.50000 1.00000 0 0
+
+6
+0.70711
+2
+1.00000 1.00000 1.00000 0 0
+0.50000 0.50000 1.00000 0 0
+
+8
+0.86603
+2
+0.50000 0.50000 0.50000 0 0
+1.00000 0.00000 0.00000 0 0
+
+3
+1.00000
+2
+0.50000 0.50000 0.50000 0 0
+-0.50000 0.50000 0.50000 0 0
+
+3
+1.00000
+2
+1.00000 1.00000 1.00000 0 0
+-0.00000 1.00000 1.00000 0 0
+
+24
+1.11803
+2
+1.00000 1.00000 1.00000 0 0
+-0.00000 1.00000 1.50000 0 0
+
+12
+1.22474
+2
+0.50000 0.50000 0.50000 0 0
+-0.50000 -0.00000 1.00000 0 0
+
+12
+1.22474
+2
+1.00000 1.00000 1.00000 0 0
+-0.00000 0.50000 1.50000 0 0
+
+12
+0.70711
+3
+0.50000 0.50000 0.50000 0 0
+-0.00000 0.50000 0.50000 0 0
+-0.00000 0.50000 1.00000 0 0
+
+8
+0.70711
+3
+0.50000 0.50000 0.50000 0 0
+0.50000 -0.00000 1.00000 0 0
+-0.00000 0.50000 1.00000 0 0
+
+12
+0.70711
+3
+1.00000 1.00000 1.00000 0 0
+0.50000 1.00000 1.00000 0 0
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+
+8
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+3
+1.00000 1.00000 1.00000 0 0
+0.50000 1.00000 0.50000 0 0
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+
+24
+0.86603
+3
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+1.00000 0.50000 0.50000 0 0
+1.00000 0.00000 0.00000 0 0
+
+24
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+3
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+
+3
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+
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+12
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+3
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+-0.50000 0.50000 0.50000 0 0
+
+3
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+3
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+-0.00000 1.00000 1.00000 0 0
+
+12
+1.00000
+3
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+-0.00000 1.00000 1.00000 0 0
+
+12
+1.00000
+3
+1.00000 1.00000 1.00000 0 0
+0.50000 1.50000 1.50000 0 0
+-0.00000 1.00000 1.00000 0 0
+
+6
+0.70711
+4
+0.50000 0.50000 0.50000 0 0
+0.50000 0.50000 1.00000 0 0
+-0.00000 0.50000 0.50000 0 0
+-0.00000 0.50000 1.00000 0 0
+
+8
+0.70711
+4
+0.50000 0.50000 0.50000 0 0
+0.50000 0.50000 1.00000 0 0
+0.50000 -0.00000 1.00000 0 0
+-0.00000 0.50000 1.00000 0 0
+
+2
+0.70711
+4
+0.50000 0.50000 0.50000 0 0
+-0.00000 -0.00000 0.50000 0 0
+0.50000 -0.00000 1.00000 0 0
+-0.00000 0.50000 1.00000 0 0
+
+8
+0.70711
+4
+1.00000 1.00000 1.00000 0 0
+0.50000 1.00000 1.00000 0 0
+0.50000 1.00000 0.50000 0 0
+0.50000 0.50000 1.00000 0 0
+
+2
+0.70711
+4
+1.00000 1.00000 1.00000 0 0
+1.00000 0.50000 0.50000 0 0
+0.50000 1.00000 0.50000 0 0
+0.50000 0.50000 1.00000 0 0
+
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/go b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/go
new file mode 100755
index 0000000..f549a4d
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/go
@@ -0,0 +1,2 @@
+#!/bin/sh
+corrdump -nop -noe -2=1.4 -3=1.1 -4=0.8  -ro -l=rndstr.in  -clus ; getclus
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/job.in b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/job.in
new file mode 100755
index 0000000..1fc51bb
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -wr=20 -wn=0.5 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/rndstr.in b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/rndstr.in
new file mode 100644
index 0000000..d6a7d28
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/rndstr.in
@@ -0,0 +1,6 @@
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+0 0 0 a_A=0.75,a_B=0.25
+0.5 0.5 0.5 b_A=0.75,b_B=0.25
diff --git a/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/rndstrgrp.out b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/rndstrgrp.out
new file mode 100644
index 0000000..89c2f2e
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/rndstrgrp.out
@@ -0,0 +1,10 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+
+1.000000 1.000000 1.000000 a_A=0.750000,a_B=0.250000
+
+0.500000 0.500000 0.500000 b_A=0.750000,b_B=0.250000
diff --git a/data/sqsdb/ROCKSALT_B1/sqsgen.in b/data/sqsdb/ROCKSALT_B1/sqsgen.in
new file mode 100644
index 0000000..5273099
--- /dev/null
+++ b/data/sqsdb/ROCKSALT_B1/sqsgen.in
@@ -0,0 +1,9 @@
+level=0         a=1  		b=1
+level=1         a=0.5,0.5	b=1
+level=1         a=1  		b=0.5,0.5
+level=2         a=0.75,0.25	b=1
+level=2         a=1  		b=0.75,0.25
+level=3         a=0.5,0.5	b=0.5,0.5
+level=4         a=0.75,0.25	b=0.5,0.5
+level=4         a=0.5,0.5	b=0.75,0.25
+level=4         a=0.75,0.25	b=0.75,0.25
diff --git a/data/sqsdb/RUTILE_C4/notes.txt b/data/sqsdb/RUTILE_C4/notes.txt
new file mode 100644
index 0000000..d5107dc
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/notes.txt
@@ -0,0 +1,3 @@
+Set x=0.3, a typical value for rutiles. Assume touching spheres on (110) plane.
+    [0.3*sqrt(2)a]^2 = {[1/sqrt(2) - 0.3*sqrt(2)]a}^2 + (c/2)^2
+		c/a = 2*sqrt(0.1)
diff --git a/data/sqsdb/RUTILE_C4/rndstr.skel b/data/sqsdb/RUTILE_C4/rndstr.skel
new file mode 100644
index 0000000..a34afdd
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/rndstr.skel
@@ -0,0 +1,13 @@
+
+1 1 0.63246 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.3 0.3 0 f
+-0.3 -0.3 0 f
+0.2 0.8 0.5 f
+0.8 0.2 0.5 f
+
+0 0 0 a
+0.5 0.5 0.5 a
diff --git a/data/sqsdb/RUTILE_C4/rndstr.skel.sspp b/data/sqsdb/RUTILE_C4/rndstr.skel.sspp
new file mode 100644
index 0000000..d652a1d
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/rndstr.skel.sspp
@@ -0,0 +1,13 @@
+#const a=1; c=0.63246;
+{a} {a} {c} {90} {90} {90}
+1 0 0
+0 1 0
+0 0 1
+#const x=0.3; f="f";
+{x} {x} {0} {f}
+{-x} {-x} {0} {f}
+{-x+1/2} {x+1/2} {1/2} {f}
+{x+1/2} {-x+1/2} {1/2} {f}
+#const a="a";
+{0} {0} {0} {a}
+{1/2} {1/2} {1/2} {a}
diff --git a/data/sqsdb/RUTILE_C4/sqsdb_lev=0_a=1_f=1/bestsqs.out b/data/sqsdb/RUTILE_C4/sqsdb_lev=0_a=1_f=1/bestsqs.out
new file mode 100644
index 0000000..eeb0da8
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/sqsdb_lev=0_a=1_f=1/bestsqs.out
@@ -0,0 +1,12 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 0.632460
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.300000 0.300000 0.000000 f_A
+-0.300000 -0.300000 0.000000 f_A
+0.200000 0.800000 0.500000 f_A
+0.800000 0.200000 0.500000 f_A
+0.000000 0.000000 0.000000 a_A
+0.500000 0.500000 0.500000 a_A
diff --git a/data/sqsdb/RUTILE_C4/sqsdb_lev=0_a=1_f=1/rndstr.in b/data/sqsdb/RUTILE_C4/sqsdb_lev=0_a=1_f=1/rndstr.in
new file mode 100644
index 0000000..f7d0c79
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/sqsdb_lev=0_a=1_f=1/rndstr.in
@@ -0,0 +1,13 @@
+
+1 1 0.63246 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.3 0.3 0 f_A=1
+-0.3 -0.3 0 f_A=1
+0.2 0.8 0.5 f_A=1
+0.8 0.2 0.5 f_A=1
+
+0 0 0 a_A=1
+0.5 0.5 0.5 a_A=1
diff --git a/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=0.5,0.5_f=1/bestcorr.out b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=0.5,0.5_f=1/bestcorr.out
new file mode 100644
index 0000000..2c528d6
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=0.5,0.5_f=1/bestcorr.out
@@ -0,0 +1,37 @@
+2	0.632460	0.000000	0.000000	0.000000
+2	0.774598	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.183218	0.000000	0.000000	0.000000
+2	1.183221	0.000000	0.000000	0.000000
+2	1.264920	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.414214	-1.000000	0.000000	-1.000000
+2	1.549195	0.000000	0.000000	0.000000
+2	1.549195	0.000000	0.000000	0.000000
+3	0.774598	0.000000	0.000000	0.000000
+3	0.774598	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.183218	0.000000	0.000000	0.000000
+3	1.183218	0.000000	0.000000	0.000000
+3	1.183218	0.000000	0.000000	0.000000
+3	1.183218	0.000000	0.000000	0.000000
+3	1.183221	0.000000	0.000000	0.000000
+3	1.183221	0.000000	0.000000	0.000000
+3	1.183221	0.000000	0.000000	0.000000
+4	1.000000	0.000000	0.000000	0.000000
+4	1.183218	0.250000	0.000000	0.250000
+4	1.183218	0.000000	0.000000	0.000000
+4	1.183218	-0.250000	0.000000	-0.250000
+4	1.183218	-0.250000	0.000000	-0.250000
+4	1.183218	0.000000	0.000000	0.000000
+4	1.183218	0.000000	0.000000	0.000000
+4	1.183218	0.000000	0.000000	0.000000
+4	1.183218	0.000000	0.000000	0.000000
+4	1.183218	-0.250000	0.000000	-0.250000
+4	1.183218	0.000000	0.000000	0.000000
+4	1.183221	0.000000	0.000000	0.000000
+4	1.183221	0.000000	0.000000	0.000000
+4	1.183221	0.000000	0.000000	0.000000
+4	1.183221	0.000000	0.000000	0.000000
+4	1.183221	0.000000	0.000000	0.000000
+Objective_function= -14.132306
diff --git a/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=0.5,0.5_f=1/bestsqs.out b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=0.5,0.5_f=1/bestsqs.out
new file mode 100644
index 0000000..1cca77f
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=0.5,0.5_f=1/bestsqs.out
@@ -0,0 +1,54 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 0.632460
+2.000000 -0.000000 2.000000
+-2.000000 -1.000000 1.000000
+2.000000 0.000000 -2.000000
+1.000000 -1.000000 2.000000 a_A
+0.000000 -1.000000 0.000000 a_A
+2.000000 -1.000000 1.000000 a_B
+-1.000000 -1.000000 1.000000 a_A
+0.000000 -1.000000 1.000000 a_B
+1.000000 -1.000000 1.000000 a_B
+1.000000 -1.000000 0.000000 a_A
+0.000000 -1.000000 2.000000 a_B
+-0.500000 -0.500000 0.500000 a_B
+0.500000 -0.500000 0.500000 a_A
+0.500000 -0.500000 -0.500000 a_A
+1.500000 -0.500000 -0.500000 a_B
+0.500000 -0.500000 1.500000 a_A
+1.500000 -0.500000 1.500000 a_A
+1.500000 -0.500000 0.500000 a_B
+2.500000 -0.500000 0.500000 a_B
+1.300000 -0.700000 2.000000 f_A
+0.300000 -0.700000 0.000000 f_A
+2.300000 -0.700000 1.000000 f_A
+-0.700000 -0.700000 1.000000 f_A
+0.300000 -0.700000 1.000000 f_A
+1.300000 -0.700000 1.000000 f_A
+1.300000 -0.700000 -0.000000 f_A
+0.300000 -0.700000 2.000000 f_A
+2.700000 -0.300000 1.000000 f_A
+1.700000 -0.300000 -1.000000 f_A
+1.700000 -0.300000 2.000000 f_A
+0.700000 -0.300000 0.000000 f_A
+1.700000 -0.300000 0.000000 f_A
+2.700000 -0.300000 0.000000 f_A
+0.700000 -0.300000 1.000000 f_A
+1.700000 -0.300000 1.000000 f_A
+3.200000 -0.200000 0.500000 f_A
+0.200000 -0.200000 0.500000 f_A
+2.200000 -0.200000 1.500000 f_A
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diff --git a/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=0.5,0.5_f=1/clusters.out b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=0.5,0.5_f=1/clusters.out
new file mode 100644
index 0000000..6e1bcd8
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=0.5,0.5_f=1/clusters.out
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diff --git a/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=0.5,0.5_f=1/go b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=0.5,0.5_f=1/go
new file mode 100755
index 0000000..82ff2ad
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=0.5,0.5_f=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.6 -3=1.2 -4=1.2 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=0.5,0.5_f=1/job.in b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=0.5,0.5_f=1/job.in
new file mode 100755
index 0000000..cf8495d
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=0.5,0.5_f=1/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J C4_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=0.5,0.5_f=1/rndstr.in b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=0.5,0.5_f=1/rndstr.in
new file mode 100644
index 0000000..816d386
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=0.5,0.5_f=1/rndstr.in
@@ -0,0 +1,13 @@
+
+1 1 0.63246 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.3 0.3 0 f_A=1
+-0.3 -0.3 0 f_A=1
+0.2 0.8 0.5 f_A=1
+0.8 0.2 0.5 f_A=1
+
+0 0 0 a_A=0.5,a_B=0.5
+0.5 0.5 0.5 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=0.5,0.5_f=1/rndstrgrp.out b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=0.5,0.5_f=1/rndstrgrp.out
new file mode 100644
index 0000000..3277220
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=0.5,0.5_f=1/rndstrgrp.out
@@ -0,0 +1,14 @@
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+0.500000 0.500000 0.500000 a_A=0.500000,a_B=0.500000
+
+0.300000 0.300000 0.000000 f_A=1.000000
+-0.300000 -0.300000 0.000000 f_A=1.000000
+0.200000 0.800000 0.500000 f_A=1.000000
+0.800000 0.200000 0.500000 f_A=1.000000
diff --git a/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=0.5,0.5_f=1/sqsparam.in b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=0.5,0.5_f=1/sqsparam.in
new file mode 100644
index 0000000..be11e17
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=0.5,0.5_f=1/sqsparam.in
@@ -0,0 +1 @@
+1 2 1 5
diff --git a/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=1_f=0.5,0.5/bestcorr.out b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=1_f=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..b91baf5
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=1_f=0.5,0.5/bestcorr.out
@@ -0,0 +1,22 @@
+2	0.565685	0.000000	0.000000	0.000000
+2	0.600001	0.000000	0.000000	0.000000
+2	0.632460	0.000000	0.000000	0.000000
+2	0.721110	0.000000	0.000000	0.000000
+2	0.848528	0.000000	0.000000	0.000000
+2	0.848531	0.000000	0.000000	0.000000
+2	0.959169	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+3	0.600001	0.000000	0.000000	0.000000
+3	0.632460	0.000000	0.000000	0.000000
+3	0.632460	0.000000	0.000000	0.000000
+3	0.721110	0.000000	0.000000	0.000000
+3	0.848528	0.000000	0.000000	0.000000
+3	0.848531	0.000000	0.000000	0.000000
+3	0.848531	0.000000	0.000000	0.000000
+4	0.721110	0.000000	0.000000	0.000000
+4	0.721110	0.000000	0.000000	0.000000
+4	0.848528	0.500000	0.000000	0.500000
+4	0.848528	0.000000	0.000000	0.000000
+4	0.848531	-0.250000	0.000000	-0.250000
+4	0.848531	0.000000	0.000000	0.000000
+Objective_function= -52.609685
diff --git a/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=1_f=0.5,0.5/bestsqs.out b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=1_f=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..6e74ae8
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=1_f=0.5,0.5/bestsqs.out
@@ -0,0 +1,54 @@
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+-1.500000 0.500000 0.500000 a_A
diff --git a/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=1_f=0.5,0.5/clusters.out b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=1_f=0.5,0.5/clusters.out
new file mode 100644
index 0000000..86d1b61
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=1_f=0.5,0.5/clusters.out
@@ -0,0 +1,145 @@
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diff --git a/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=1_f=0.5,0.5/go b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=1_f=0.5,0.5/go
new file mode 100755
index 0000000..fbccef2
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=1_f=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1 -3=0.9 -4=0.9 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=1_f=0.5,0.5/job.in b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=1_f=0.5,0.5/job.in
new file mode 100755
index 0000000..cf8495d
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=1_f=0.5,0.5/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J C4_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=1_f=0.5,0.5/rndstr.in b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=1_f=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..6f20f68
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=1_f=0.5,0.5/rndstr.in
@@ -0,0 +1,13 @@
+
+1 1 0.63246 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.3 0.3 0 f_A=0.5,f_B=0.5
+-0.3 -0.3 0 f_A=0.5,f_B=0.5
+0.2 0.8 0.5 f_A=0.5,f_B=0.5
+0.8 0.2 0.5 f_A=0.5,f_B=0.5
+
+0 0 0 a_A=1
+0.5 0.5 0.5 a_A=1
diff --git a/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=1_f=0.5,0.5/rndstrgrp.out b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=1_f=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..0059a74
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=1_f=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,14 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 0.632460
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.300000 0.300000 0.000000 f_A=0.500000,f_B=0.500000
+-0.300000 -0.300000 0.000000 f_A=0.500000,f_B=0.500000
+0.800000 0.200000 0.500000 f_A=0.500000,f_B=0.500000
+0.200000 0.800000 0.500000 f_A=0.500000,f_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=1.000000
+0.500000 0.500000 0.500000 a_A=1.000000
diff --git a/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=1_f=0.5,0.5/sqsparam.in b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=1_f=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..7831d53
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/sqsdb_lev=1_a=1_f=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+1 5 1 2
diff --git a/data/sqsdb/RUTILE_C4/sqsdb_lev=2_a=0.5,0.5_f=0.5,0.5/bestcorr.out b/data/sqsdb/RUTILE_C4/sqsdb_lev=2_a=0.5,0.5_f=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..7f09b39
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/sqsdb_lev=2_a=0.5,0.5_f=0.5,0.5/bestcorr.out
@@ -0,0 +1,27 @@
+2	0.424264	0.000000	0.000000	0.000000
+2	0.424266	0.000000	0.000000	0.000000
+2	0.565685	0.000000	0.000000	0.000000
+2	0.600001	0.000000	0.000000	0.000000
+2	0.632460	0.000000	0.000000	0.000000
+2	0.632460	0.000000	0.000000	0.000000
+2	0.721110	0.000000	0.000000	0.000000
+2	0.761577	0.000000	0.000000	0.000000
+2	0.761581	0.000000	0.000000	0.000000
+2	0.774598	0.000000	0.000000	0.000000
+2	0.848528	0.000000	0.000000	0.000000
+2	0.848531	0.000000	0.000000	0.000000
+2	0.883177	0.000000	0.000000	0.000000
+3	0.565685	0.000000	0.000000	0.000000
+3	0.600001	0.000000	0.000000	0.000000
+3	0.600001	0.000000	0.000000	0.000000
+3	0.632460	0.000000	0.000000	0.000000
+3	0.632460	0.000000	0.000000	0.000000
+3	0.632460	0.000000	0.000000	0.000000
+3	0.632460	0.000000	0.000000	0.000000
+3	0.721110	-0.125000	0.000000	-0.125000
+4	0.600001	0.000000	0.000000	0.000000
+4	0.632460	0.000000	0.000000	0.000000
+4	0.632460	0.000000	0.000000	0.000000
+4	0.721110	0.000000	0.000000	0.000000
+4	0.721110	0.000000	0.000000	0.000000
+Objective_function= -6.468514
diff --git a/data/sqsdb/RUTILE_C4/sqsdb_lev=2_a=0.5,0.5_f=0.5,0.5/bestsqs.out b/data/sqsdb/RUTILE_C4/sqsdb_lev=2_a=0.5,0.5_f=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..d51712c
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/sqsdb_lev=2_a=0.5,0.5_f=0.5,0.5/bestsqs.out
@@ -0,0 +1,54 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 0.632460
+2.000000 1.000000 0.000000
+-2.000000 1.000000 0.000000
+0.000000 0.000000 2.000000
+0.300000 0.300000 2.000000 f_B
+-0.700000 1.300000 2.000000 f_A
+0.300000 1.300000 2.000000 f_A
+1.300000 1.300000 2.000000 f_B
+0.300000 0.300000 1.000000 f_B
+-0.700000 1.300000 1.000000 f_A
+0.300000 1.300000 1.000000 f_B
+1.300000 1.300000 1.000000 f_B
+-0.300000 1.700000 2.000000 f_A
+-1.300000 0.700000 2.000000 f_A
+-0.300000 0.700000 2.000000 f_A
+0.700000 0.700000 2.000000 f_B
+-0.300000 1.700000 1.000000 f_B
+-1.300000 0.700000 1.000000 f_A
+-0.300000 0.700000 1.000000 f_B
+0.700000 0.700000 1.000000 f_A
+-1.200000 1.200000 0.500000 f_B
+-0.200000 1.200000 0.500000 f_A
+0.800000 1.200000 0.500000 f_A
+-0.200000 0.200000 0.500000 f_B
+-1.200000 1.200000 1.500000 f_B
+-0.200000 1.200000 1.500000 f_A
+0.800000 1.200000 1.500000 f_B
+-0.200000 0.200000 1.500000 f_A
+0.200000 0.800000 0.500000 f_A
+1.200000 0.800000 0.500000 f_B
+0.200000 1.800000 0.500000 f_A
+-0.800000 0.800000 0.500000 f_A
+0.200000 0.800000 1.500000 f_B
+1.200000 0.800000 1.500000 f_B
+0.200000 1.800000 1.500000 f_A
+-0.800000 0.800000 1.500000 f_B
+-0.000000 2.000000 2.000000 a_A
+-1.000000 1.000000 2.000000 a_A
+-0.000000 1.000000 2.000000 a_B
+1.000000 1.000000 2.000000 a_B
+-0.000000 2.000000 1.000000 a_B
+-1.000000 1.000000 1.000000 a_B
+-0.000000 1.000000 1.000000 a_A
+1.000000 1.000000 1.000000 a_A
+0.500000 0.500000 0.500000 a_A
+-0.500000 1.500000 0.500000 a_B
+0.500000 1.500000 0.500000 a_A
+-0.500000 0.500000 0.500000 a_B
+0.500000 0.500000 1.500000 a_A
+-0.500000 1.500000 1.500000 a_B
+0.500000 1.500000 1.500000 a_A
+-0.500000 0.500000 1.500000 a_B
diff --git a/data/sqsdb/RUTILE_C4/sqsdb_lev=2_a=0.5,0.5_f=0.5,0.5/clusters.out b/data/sqsdb/RUTILE_C4/sqsdb_lev=2_a=0.5,0.5_f=0.5,0.5/clusters.out
new file mode 100644
index 0000000..351bc4b
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/sqsdb_lev=2_a=0.5,0.5_f=0.5,0.5/clusters.out
@@ -0,0 +1,174 @@
+4
+0.42426
+2
+0.50000 0.50000 0.50000 0 0
+0.20000 0.80000 0.50000 0 0
+
+8
+0.42427
+2
+1.00000 1.00000 1.00000 0 0
+0.80000 1.20000 1.50000 0 0
+
+2
+0.56569
+2
+0.20000 0.80000 0.50000 0 0
+-0.20000 1.20000 0.50000 0 0
+
+16
+0.60000
+2
+0.80000 0.20000 0.50000 0 0
+0.70000 0.70000 0.00000 0 0
+
+2
+0.63246
+2
+0.50000 0.50000 0.50000 0 0
+0.50000 0.50000 -0.50000 0 0
+
+4
+0.63246
+2
+0.80000 0.20000 0.50000 0 0
+0.80000 0.20000 -0.50000 0 0
+
+4
+0.72111
+2
+0.30000 0.30000 1.00000 0 0
+0.70000 -0.30000 1.00000 0 0
+
+8
+0.76158
+2
+0.50000 0.50000 0.50000 0 0
+0.20000 -0.20000 0.50000 0 0
+
+8
+0.76158
+2
+0.20000 0.80000 0.50000 0 0
+0.50000 0.50000 -0.50000 0 0
+
+8
+0.77460
+2
+0.50000 0.50000 0.50000 0 0
+0.00000 0.00000 0.00000 0 0
+
+2
+0.84853
+2
+0.80000 0.20000 0.50000 0 0
+0.20000 0.80000 0.50000 0 0
+
+4
+0.84853
+2
+0.70000 0.70000 1.00000 0 0
+0.30000 0.30000 2.00000 0 0
+
+16
+0.88318
+2
+1.00000 1.00000 1.00000 0 0
+0.20000 0.80000 1.50000 0 0
+
+4
+0.56569
+3
+0.20000 0.80000 0.50000 0 0
+-0.00000 1.00000 0.00000 0 0
+-0.20000 1.20000 0.50000 0 0
+
+16
+0.60000
+3
+0.80000 0.20000 0.50000 0 0
+0.50000 0.50000 0.50000 0 0
+0.70000 0.70000 0.00000 0 0
+
+8
+0.60000
+3
+0.70000 0.70000 1.00000 0 0
+0.30000 0.30000 1.00000 0 0
+0.80000 0.20000 1.50000 0 0
+
+4
+0.63246
+3
+0.50000 0.50000 0.50000 0 0
+0.70000 0.70000 0.00000 0 0
+0.50000 0.50000 -0.50000 0 0
+
+4
+0.63246
+3
+0.80000 0.20000 0.50000 0 0
+1.00000 0.00000 0.00000 0 0
+0.80000 0.20000 -0.50000 0 0
+
+8
+0.63246
+3
+0.80000 0.20000 0.50000 0 0
+0.70000 0.70000 0.00000 0 0
+0.80000 0.20000 -0.50000 0 0
+
+8
+0.63246
+3
+0.80000 0.20000 0.50000 0 0
+1.30000 0.30000 0.00000 0 0
+0.80000 0.20000 -0.50000 0 0
+
+16
+0.72111
+3
+0.30000 0.30000 1.00000 0 0
+0.20000 -0.20000 1.50000 0 0
+0.70000 -0.30000 1.00000 0 0
+
+8
+0.60000
+4
+0.80000 0.20000 0.50000 0 0
+0.50000 0.50000 0.50000 0 0
+0.30000 0.30000 0.00000 0 0
+0.70000 0.70000 0.00000 0 0
+
+2
+0.63246
+4
+0.50000 0.50000 0.50000 0 0
+0.30000 0.30000 0.00000 0 0
+0.70000 0.70000 0.00000 0 0
+0.50000 0.50000 -0.50000 0 0
+
+8
+0.63246
+4
+0.80000 0.20000 0.50000 0 0
+1.00000 0.00000 0.00000 0 0
+1.30000 0.30000 0.00000 0 0
+0.80000 0.20000 -0.50000 0 0
+
+8
+0.72111
+4
+0.30000 0.30000 1.00000 0 0
+0.20000 -0.20000 0.50000 0 0
+0.20000 -0.20000 1.50000 0 0
+0.70000 -0.30000 1.00000 0 0
+
+4
+0.72111
+4
+0.30000 0.30000 1.00000 0 0
+0.80000 0.20000 1.50000 0 0
+0.20000 -0.20000 1.50000 0 0
+0.70000 -0.30000 1.00000 0 0
+
diff --git a/data/sqsdb/RUTILE_C4/sqsdb_lev=2_a=0.5,0.5_f=0.5,0.5/go b/data/sqsdb/RUTILE_C4/sqsdb_lev=2_a=0.5,0.5_f=0.5,0.5/go
new file mode 100755
index 0000000..d60e8d5
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/sqsdb_lev=2_a=0.5,0.5_f=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=0.9 -3=0.75 -4=0.75 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/RUTILE_C4/sqsdb_lev=2_a=0.5,0.5_f=0.5,0.5/job.in b/data/sqsdb/RUTILE_C4/sqsdb_lev=2_a=0.5,0.5_f=0.5,0.5/job.in
new file mode 100755
index 0000000..8e609da
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/sqsdb_lev=2_a=0.5,0.5_f=0.5,0.5/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J C4_lv2
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/RUTILE_C4/sqsdb_lev=2_a=0.5,0.5_f=0.5,0.5/rndstr.in b/data/sqsdb/RUTILE_C4/sqsdb_lev=2_a=0.5,0.5_f=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..3cf1b70
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/sqsdb_lev=2_a=0.5,0.5_f=0.5,0.5/rndstr.in
@@ -0,0 +1,13 @@
+
+1 1 0.63246 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.3 0.3 0 f_A=0.5,f_B=0.5
+-0.3 -0.3 0 f_A=0.5,f_B=0.5
+0.2 0.8 0.5 f_A=0.5,f_B=0.5
+0.8 0.2 0.5 f_A=0.5,f_B=0.5
+
+0 0 0 a_A=0.5,a_B=0.5
+0.5 0.5 0.5 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/RUTILE_C4/sqsdb_lev=2_a=0.5,0.5_f=0.5,0.5/rndstrgrp.out b/data/sqsdb/RUTILE_C4/sqsdb_lev=2_a=0.5,0.5_f=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..17a7362
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/sqsdb_lev=2_a=0.5,0.5_f=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,14 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 0.632460
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.300000 0.300000 0.000000 f_A=0.500000,f_B=0.500000
+-0.300000 -0.300000 0.000000 f_A=0.500000,f_B=0.500000
+0.800000 0.200000 0.500000 f_A=0.500000,f_B=0.500000
+0.200000 0.800000 0.500000 f_A=0.500000,f_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
+0.500000 0.500000 0.500000 a_A=0.500000,a_B=0.500000
diff --git a/data/sqsdb/RUTILE_C4/sqsgen.in b/data/sqsdb/RUTILE_C4/sqsgen.in
new file mode 100644
index 0000000..ab37ad9
--- /dev/null
+++ b/data/sqsdb/RUTILE_C4/sqsgen.in
@@ -0,0 +1,4 @@
+level=0 a=1         f=1
+level=1 a=0.5,0.5   f=1
+level=1 a=1         f=0.5,0.5
+level=2 a=0.5,0.5   f=0.5,0.5
diff --git a/data/sqsdb/SIGMA_D8B/rndstr.skel b/data/sqsdb/SIGMA_D8B/rndstr.skel
new file mode 100644
index 0000000..60e6416
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/rndstr.skel
@@ -0,0 +1,38 @@
+1.9 1.9 1.0 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.000 0.000 0.500 aj
+0.500 0.500 0.000 aj
+
+0.561 0.235 0.000 aj
+0.235 0.561 0.000 aj
+-0.235 -0.561 0.000 aj
+-0.561 -0.235 0.000 aj
+1.061 0.265 -0.500 aj
+0.265 1.061 -0.500 aj
+0.735 -0.061 -0.500 aj
+-0.061 0.735 -0.500 aj
+
+0.103 0.103 0.000 g
+-0.103 -0.103 0.000 g
+0.603 0.397 -0.500 g
+0.397 0.603 -0.500 g
+
+0.318 0.318 0.730 ii
+-0.318 -0.318 0.730 ii
+0.318 0.318 0.270 ii
+-0.318 -0.318 0.270 ii
+0.818 0.182 0.230 ii
+0.182 0.818 0.230 ii
+0.818 0.182 -0.230 ii
+0.182 0.818 -0.230 ii
+0.367 0.038 0.000 ii
+0.038 0.367 0.000 ii
+-0.038 -0.367 0.000 ii
+-0.367 -0.038 0.000 ii
+0.867 0.462 -0.500 ii
+0.462 0.867 -0.500 ii
+0.538 0.133 -0.500 ii
+0.133 0.538 -0.500 ii
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=0_aj=1_g=1_ii=1/bestsqs.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=0_aj=1_g=1_ii=1/bestsqs.out
new file mode 100644
index 0000000..fb8f9ce
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=0_aj=1_g=1_ii=1/bestsqs.out
@@ -0,0 +1,38 @@
+1.9 1.9 1.0 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.000 0.000 0.500 aj_A
+0.500 0.500 0.000 aj_A
+
+0.561 0.235 0.000 aj_A
+0.235 0.561 0.000 aj_A
+-0.235 -0.561 0.000 aj_A
+-0.561 -0.235 0.000 aj_A
+1.061 0.265 -0.500 aj_A
+0.265 1.061 -0.500 aj_A
+0.735 -0.061 -0.500 aj_A
+-0.061 0.735 -0.500 aj_A
+
+0.103 0.103 0.000 g_A
+-0.103 -0.103 0.000 g_A
+0.603 0.397 -0.500 g_A
+0.397 0.603 -0.500 g_A
+
+0.318 0.318 0.730 ii_A
+-0.318 -0.318 0.730 ii_A
+0.318 0.318 0.270 ii_A
+-0.318 -0.318 0.270 ii_A
+0.818 0.182 0.230 ii_A
+0.182 0.818 0.230 ii_A
+0.818 0.182 -0.230 ii_A
+0.182 0.818 -0.230 ii_A
+0.367 0.038 0.000 ii_A
+0.038 0.367 0.000 ii_A
+-0.038 -0.367 0.000 ii_A
+-0.367 -0.038 0.000 ii_A
+0.867 0.462 -0.500 ii_A
+0.462 0.867 -0.500 ii_A
+0.538 0.133 -0.500 ii_A
+0.133 0.538 -0.500 ii_A
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=0_aj=1_g=1_ii=1/rndstr.in b/data/sqsdb/SIGMA_D8B/sqsdb_lev=0_aj=1_g=1_ii=1/rndstr.in
new file mode 100644
index 0000000..9d982c0
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=0_aj=1_g=1_ii=1/rndstr.in
@@ -0,0 +1,38 @@
+1.9 1.9 1.0 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.000 0.000 0.500 aj_A=1
+0.500 0.500 0.000 aj_A=1
+
+0.561 0.235 0.000 aj_A=1
+0.235 0.561 0.000 aj_A=1
+-0.235 -0.561 0.000 aj_A=1
+-0.561 -0.235 0.000 aj_A=1
+1.061 0.265 -0.500 aj_A=1
+0.265 1.061 -0.500 aj_A=1
+0.735 -0.061 -0.500 aj_A=1
+-0.061 0.735 -0.500 aj_A=1
+
+0.103 0.103 0.000 g_A=1
+-0.103 -0.103 0.000 g_A=1
+0.603 0.397 -0.500 g_A=1
+0.397 0.603 -0.500 g_A=1
+
+0.318 0.318 0.730 ii_A=1
+-0.318 -0.318 0.730 ii_A=1
+0.318 0.318 0.270 ii_A=1
+-0.318 -0.318 0.270 ii_A=1
+0.818 0.182 0.230 ii_A=1
+0.182 0.818 0.230 ii_A=1
+0.818 0.182 -0.230 ii_A=1
+0.182 0.818 -0.230 ii_A=1
+0.367 0.038 0.000 ii_A=1
+0.038 0.367 0.000 ii_A=1
+-0.038 -0.367 0.000 ii_A=1
+-0.367 -0.038 0.000 ii_A=1
+0.867 0.462 -0.500 ii_A=1
+0.462 0.867 -0.500 ii_A=1
+0.538 0.133 -0.500 ii_A=1
+0.133 0.538 -0.500 ii_A=1
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/bestcorr.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/bestcorr.out
new file mode 100644
index 0000000..ca95885
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/bestcorr.out
@@ -0,0 +1,24 @@
+2	0.516667	0.000000	0.000000	0.000000
+2	0.548149	0.000000	0.000000	0.000000
+2	0.821943	0.000000	0.000000	0.000000
+2	0.875964	0.000000	0.000000	0.000000
+2	0.922594	0.000000	0.000000	0.000000
+2	1.000000	-0.500000	0.000000	-0.500000
+2	1.000000	-1.000000	0.000000	-1.000000
+2	1.033335	0.000000	0.000000	0.000000
+2	1.070086	0.000000	0.000000	0.000000
+2	1.075058	0.000000	0.000000	0.000000
+2	1.125587	0.000000	0.000000	0.000000
+2	1.140380	-0.500000	0.000000	-0.500000
+2	1.259168	0.000000	0.000000	0.000000
+2	1.291631	0.000000	0.000000	0.000000
+2	1.329403	0.000000	0.000000	0.000000
+2	1.360581	0.000000	0.000000	0.000000
+2	1.401301	0.000000	0.000000	0.000000
+2	1.422530	0.000000	0.000000	0.000000
+2	1.433527	0.000000	0.000000	0.000000
+2	1.437978	0.000000	0.000000	0.000000
+2	1.465766	0.000000	0.000000	0.000000
+3	0.548149	0.000000	0.000000	0.000000
+3	0.875964	0.000000	0.000000	0.000000
+Objective_function= 1.000000
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/bestsqs.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/bestsqs.out
new file mode 100644
index 0000000..33cd289
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/bestsqs.out
@@ -0,0 +1,66 @@
+1.900000 0.000000 0.000000
+0.000000 1.900000 0.000000
+0.000000 0.000000 1.000000
+-1.000000 -0.000000 1.000000
+1.000000 -0.000000 1.000000
+0.000000 1.000000 -1.000000
+0.000000 1.000000 -0.500000 aj_A
+0.000000 1.000000 0.500000 aj_B
+-0.500000 0.500000 1.000000 aj_B
+0.500000 0.500000 1.000000 aj_A
+0.235000 0.561000 0.000000 aj_A
+0.235000 0.561000 1.000000 aj_B
+-0.439000 0.235000 1.000000 aj_B
+0.561000 0.235000 1.000000 aj_A
+0.439000 0.765000 0.000000 aj_B
+-0.561000 0.765000 0.000000 aj_A
+-0.235000 0.439000 1.000000 aj_B
+-0.235000 0.439000 -0.000000 aj_A
+-0.265000 0.939000 -0.500000 aj_B
+-0.265000 0.939000 0.500000 aj_A
+0.061000 0.265000 0.500000 aj_A
+0.061000 0.265000 1.500000 aj_A
+-0.061000 0.735000 -0.500000 aj_B
+-0.061000 0.735000 0.500000 aj_A
+0.265000 0.061000 0.500000 aj_B
+0.265000 0.061000 1.500000 aj_B
+-0.897000 0.103000 1.000000 g_A
+0.103000 0.103000 1.000000 g_A
+-0.103000 0.897000 1.000000 g_A
+-0.103000 0.897000 0.000000 g_A
+-0.397000 0.397000 0.500000 g_A
+0.603000 0.397000 0.500000 g_A
+-0.603000 0.603000 0.500000 g_A
+0.397000 0.603000 0.500000 g_A
+0.318000 0.318000 0.730000 ii_A
+-0.682000 0.318000 0.730000 ii_A
+-0.318000 0.682000 -0.270000 ii_A
+-0.318000 0.682000 0.730000 ii_A
+0.318000 0.318000 0.270000 ii_A
+0.318000 0.318000 1.270000 ii_A
+0.682000 0.682000 0.270000 ii_A
+-0.318000 0.682000 0.270000 ii_A
+-0.182000 0.182000 1.230000 ii_A
+-0.182000 0.182000 0.230000 ii_A
+0.182000 0.818000 0.230000 ii_A
+-0.818000 0.818000 0.230000 ii_A
+-0.182000 0.182000 0.770000 ii_A
+0.818000 0.182000 0.770000 ii_A
+0.182000 0.818000 -0.230000 ii_A
+0.182000 0.818000 0.770000 ii_A
+0.038000 0.367000 0.000000 ii_A
+0.038000 0.367000 1.000000 ii_A
+-0.633000 0.038000 1.000000 ii_A
+0.367000 0.038000 1.000000 ii_A
+0.633000 0.962000 -0.000000 ii_A
+-0.367000 0.962000 0.000000 ii_A
+-0.038000 0.633000 1.000000 ii_A
+-0.038000 0.633000 0.000000 ii_A
+-0.462000 0.133000 0.500000 ii_A
+0.538000 0.133000 0.500000 ii_A
+-0.133000 0.462000 0.500000 ii_A
+0.867000 0.462000 0.500000 ii_A
+-0.867000 0.538000 0.500000 ii_A
+0.133000 0.538000 0.500000 ii_A
+-0.538000 0.867000 0.500000 ii_A
+0.462000 0.867000 0.500000 ii_A
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/clusters.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/clusters.out
new file mode 100644
index 0000000..adfac99
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/clusters.out
@@ -0,0 +1,140 @@
+8
+0.51667
+2
+0.26500 0.06100 0.50000 0 0
+-0.00000 -0.00000 0.50000 0 0
+
+4
+0.54815
+2
+0.76500 0.43900 1.00000 0 0
+0.56100 0.23500 1.00000 0 0
+
+16
+0.82194
+2
+0.43900 0.76500 1.00000 0 0
+0.73500 0.93900 1.50000 0 0
+
+4
+0.87596
+2
+0.43900 0.76500 1.00000 0 0
+0.76500 0.43900 1.00000 0 0
+
+4
+0.92259
+2
+0.26500 0.06100 0.50000 0 0
+0.73500 -0.06100 0.50000 0 0
+
+8
+1.00000
+2
+0.93900 0.73500 0.50000 0 0
+0.93900 0.73500 -0.50000 0 0
+
+2
+1.00000
+2
+0.50000 0.50000 1.00000 0 0
+0.50000 0.50000 0.00000 0 0
+
+4
+1.03333
+2
+0.43900 0.76500 1.00000 0 0
+0.56100 0.23500 1.00000 0 0
+
+16
+1.07009
+2
+1.00000 1.00000 0.50000 0 0
+1.23500 0.56100 0.00000 0 0
+
+16
+1.07506
+2
+0.26500 0.06100 0.50000 0 0
+0.23500 -0.43900 0.00000 0 0
+
+16
+1.12559
+2
+0.26500 0.06100 0.50000 0 0
+0.00000 0.00000 -0.50000 0 0
+
+8
+1.14038
+2
+0.93900 0.73500 0.50000 0 0
+0.73500 0.93900 -0.50000 0 0
+
+16
+1.25917
+2
+0.26500 0.06100 0.50000 0 0
+0.50000 -0.50000 0.00000 0 0
+
+16
+1.29163
+2
+0.93900 0.73500 0.50000 0 0
+0.56100 0.23500 0.00000 0 0
+
+8
+1.32940
+2
+0.43900 0.76500 1.00000 0 0
+0.76500 0.43900 0.00000 0 0
+
+8
+1.36058
+2
+0.26500 0.06100 0.50000 0 0
+0.73500 -0.06100 -0.50000 0 0
+
+8
+1.40130
+2
+0.73500 0.93900 0.50000 0 0
+0.00000 1.00000 0.50000 0 0
+
+8
+1.42253
+2
+0.06100 0.26500 0.50000 0 0
+0.73500 -0.06100 0.50000 0 0
+
+8
+1.43353
+2
+1.00000 1.00000 0.50000 0 0
+1.50000 1.50000 0.00000 0 0
+
+8
+1.43798
+2
+0.76500 0.43900 1.00000 0 0
+0.23500 0.56100 2.00000 0 0
+
+16
+1.46577
+2
+0.06100 0.26500 0.50000 0 0
+0.23500 -0.43900 0.00000 0 0
+
+4
+0.54815
+3
+0.76500 0.43900 1.00000 0 0
+0.50000 0.50000 1.00000 0 0
+0.56100 0.23500 1.00000 0 0
+
+4
+0.87596
+3
+0.43900 0.76500 1.00000 0 0
+0.50000 0.50000 1.00000 0 0
+0.76500 0.43900 1.00000 0 0
+
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/go b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/go
new file mode 100644
index 0000000..c53f2c9
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/go
@@ -0,0 +1,4 @@
+ corrdump -nop -noe -2=1.5 -3=0.9 -4=0.9 -ro -l=rndstr.in  -clus ; getclus
+
+
+
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/job.in b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/job.in
new file mode 100755
index 0000000..aea864b
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=4:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=4
+#SBATCH -J mcsqs
+
+for id in [ 0 1 2 3 ]
+do
+  mcsqs -n=30 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/job2.in b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/job2.in
new file mode 100755
index 0000000..634bc03
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/job2.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=4:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=4
+#SBATCH -J mcsqs
+
+for id in [ 4 5 6 7 ]
+do
+  mcsqs -n=60 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/rndstr.in b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/rndstr.in
new file mode 100644
index 0000000..b195665
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/rndstr.in
@@ -0,0 +1,38 @@
+1.9 1.9 1.0 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.000 0.000 0.500 aj_A=0.5,aj_B=0.5
+0.500 0.500 0.000 aj_A=0.5,aj_B=0.5
+
+0.561 0.235 0.000 aj_A=0.5,aj_B=0.5
+0.235 0.561 0.000 aj_A=0.5,aj_B=0.5
+-0.235 -0.561 0.000 aj_A=0.5,aj_B=0.5
+-0.561 -0.235 0.000 aj_A=0.5,aj_B=0.5
+1.061 0.265 -0.500 aj_A=0.5,aj_B=0.5
+0.265 1.061 -0.500 aj_A=0.5,aj_B=0.5
+0.735 -0.061 -0.500 aj_A=0.5,aj_B=0.5
+-0.061 0.735 -0.500 aj_A=0.5,aj_B=0.5
+
+0.103 0.103 0.000 g_A=1
+-0.103 -0.103 0.000 g_A=1
+0.603 0.397 -0.500 g_A=1
+0.397 0.603 -0.500 g_A=1
+
+0.318 0.318 0.730 ii_A=1
+-0.318 -0.318 0.730 ii_A=1
+0.318 0.318 0.270 ii_A=1
+-0.318 -0.318 0.270 ii_A=1
+0.818 0.182 0.230 ii_A=1
+0.182 0.818 0.230 ii_A=1
+0.818 0.182 -0.230 ii_A=1
+0.182 0.818 -0.230 ii_A=1
+0.367 0.038 0.000 ii_A=1
+0.038 0.367 0.000 ii_A=1
+-0.038 -0.367 0.000 ii_A=1
+-0.367 -0.038 0.000 ii_A=1
+0.867 0.462 -0.500 ii_A=1
+0.462 0.867 -0.500 ii_A=1
+0.538 0.133 -0.500 ii_A=1
+0.133 0.538 -0.500 ii_A=1
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/rndstrgrp.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/rndstrgrp.out
new file mode 100644
index 0000000..e7dfe80
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/rndstrgrp.out
@@ -0,0 +1,41 @@
+1.900000 0.000000 0.000000
+0.000000 1.900000 0.000000
+0.000000 0.000000 1.000000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.000000 0.000000 0.500000 aj_A=0.500000,aj_B=0.500000
+0.500000 0.500000 0.000000 aj_A=0.500000,aj_B=0.500000
+
+0.235000 0.561000 0.000000 aj_A=0.500000,aj_B=0.500000
+0.561000 0.235000 0.000000 aj_A=0.500000,aj_B=0.500000
+-0.561000 -0.235000 0.000000 aj_A=0.500000,aj_B=0.500000
+-0.235000 -0.561000 0.000000 aj_A=0.500000,aj_B=0.500000
+0.735000 -0.061000 -0.500000 aj_A=0.500000,aj_B=0.500000
+1.061000 0.265000 -0.500000 aj_A=0.500000,aj_B=0.500000
+-0.061000 0.735000 -0.500000 aj_A=0.500000,aj_B=0.500000
+0.265000 1.061000 -0.500000 aj_A=0.500000,aj_B=0.500000
+
+0.103000 0.103000 0.000000 g_A=1.000000
+-0.103000 -0.103000 0.000000 g_A=1.000000
+0.603000 0.397000 -0.500000 g_A=1.000000
+0.397000 0.603000 -0.500000 g_A=1.000000
+
+0.318000 0.318000 0.730000 ii_A=1.000000
+-0.318000 -0.318000 0.730000 ii_A=1.000000
+0.318000 0.318000 0.270000 ii_A=1.000000
+-0.318000 -0.318000 0.270000 ii_A=1.000000
+0.818000 0.182000 0.230000 ii_A=1.000000
+0.182000 0.818000 0.230000 ii_A=1.000000
+0.818000 0.182000 -0.230000 ii_A=1.000000
+0.182000 0.818000 -0.230000 ii_A=1.000000
+
+0.038000 0.367000 0.000000 ii_A=1.000000
+0.367000 0.038000 0.000000 ii_A=1.000000
+-0.367000 -0.038000 0.000000 ii_A=1.000000
+-0.038000 -0.367000 0.000000 ii_A=1.000000
+0.538000 0.133000 -0.500000 ii_A=1.000000
+0.867000 0.462000 -0.500000 ii_A=1.000000
+0.133000 0.538000 -0.500000 ii_A=1.000000
+0.462000 0.867000 -0.500000 ii_A=1.000000
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/sqsparam.in b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/sqsparam.in
new file mode 100644
index 0000000..0d6a524
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=0.5,0.5_g=1_ii=1/sqsparam.in
@@ -0,0 +1 @@
+1 5
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=0.5,0.5_ii=1/bestcorr.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=0.5,0.5_ii=1/bestcorr.out
new file mode 100644
index 0000000..39c958b
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=0.5,0.5_ii=1/bestcorr.out
@@ -0,0 +1,13 @@
+2	0.553523	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.142973	0.000000	0.000000	0.000000
+2	1.210179	-0.250000	0.000000	-0.250000
+3	1.142973	0.000000	0.000000	0.000000
+3	1.210179	0.000000	0.000000	0.000000
+3	1.210179	0.000000	0.000000	0.000000
+3	1.210179	0.000000	0.000000	0.000000
+3	1.210179	0.000000	0.000000	0.000000
+4	1.142973	-1.000000	0.000000	-1.000000
+4	1.210179	0.250000	0.000000	0.250000
+4	1.210179	0.000000	0.000000	0.000000
+Objective_function= -49.743118
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=0.5,0.5_ii=1/bestsqs.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=0.5,0.5_ii=1/bestsqs.out
new file mode 100644
index 0000000..3f74621
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=0.5,0.5_ii=1/bestsqs.out
@@ -0,0 +1,66 @@
+1.900000 0.000000 0.000000
+0.000000 1.900000 0.000000
+0.000000 0.000000 1.000000
+0.000000 -1.000000 0.000000
+1.000000 0.000000 0.000000
+0.000000 0.000000 2.000000
+0.103000 -0.897000 2.000000 g_A
+0.103000 -0.897000 1.000000 g_B
+0.897000 -0.103000 2.000000 g_B
+0.897000 -0.103000 1.000000 g_B
+0.603000 -0.603000 1.500000 g_B
+0.603000 -0.603000 0.500000 g_A
+0.397000 -0.397000 1.500000 g_A
+0.397000 -0.397000 0.500000 g_A
+1.000000 -1.000000 0.500000 aj_A
+1.000000 -1.000000 1.500000 aj_A
+0.500000 -0.500000 2.000000 aj_A
+0.500000 -0.500000 1.000000 aj_A
+0.235000 -0.439000 2.000000 aj_A
+0.235000 -0.439000 1.000000 aj_A
+0.561000 -0.765000 2.000000 aj_A
+0.561000 -0.765000 1.000000 aj_A
+0.439000 -0.235000 2.000000 aj_A
+0.439000 -0.235000 1.000000 aj_A
+0.765000 -0.561000 2.000000 aj_A
+0.765000 -0.561000 1.000000 aj_A
+0.735000 -0.061000 1.500000 aj_A
+0.735000 -0.061000 0.500000 aj_A
+0.061000 -0.735000 1.500000 aj_A
+0.061000 -0.735000 0.500000 aj_A
+0.939000 -0.265000 1.500000 aj_A
+0.939000 -0.265000 0.500000 aj_A
+0.265000 -0.939000 1.500000 aj_A
+0.265000 -0.939000 0.500000 aj_A
+0.318000 -0.682000 0.730000 ii_A
+0.318000 -0.682000 1.730000 ii_A
+0.682000 -0.318000 0.730000 ii_A
+0.682000 -0.318000 1.730000 ii_A
+0.318000 -0.682000 0.270000 ii_A
+0.318000 -0.682000 1.270000 ii_A
+0.682000 -0.318000 0.270000 ii_A
+0.682000 -0.318000 1.270000 ii_A
+0.818000 -0.818000 0.230000 ii_A
+0.818000 -0.818000 1.230000 ii_A
+0.182000 -0.182000 0.230000 ii_A
+0.182000 -0.182000 1.230000 ii_A
+0.818000 -0.818000 1.770000 ii_A
+0.818000 -0.818000 0.770000 ii_A
+0.182000 -0.182000 1.770000 ii_A
+0.182000 -0.182000 0.770000 ii_A
+0.038000 -0.633000 2.000000 ii_A
+0.038000 -0.633000 1.000000 ii_A
+0.367000 -0.962000 2.000000 ii_A
+0.367000 -0.962000 1.000000 ii_A
+0.633000 -0.038000 2.000000 ii_A
+0.633000 -0.038000 1.000000 ii_A
+0.962000 -0.367000 2.000000 ii_A
+0.962000 -0.367000 1.000000 ii_A
+0.538000 -0.867000 1.500000 ii_A
+0.538000 -0.867000 0.500000 ii_A
+0.867000 -0.538000 1.500000 ii_A
+0.867000 -0.538000 0.500000 ii_A
+0.133000 -0.462000 1.500000 ii_A
+0.133000 -0.462000 0.500000 ii_A
+0.462000 -0.133000 1.500000 ii_A
+0.462000 -0.133000 0.500000 ii_A
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=0.5,0.5_ii=1/clusters.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=0.5,0.5_ii=1/clusters.out
new file mode 100644
index 0000000..6199ead
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=0.5,0.5_ii=1/clusters.out
@@ -0,0 +1,83 @@
+2
+0.55352
+2
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+
+4
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+2
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+
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+
+16
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+2
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+
+8
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+3
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+-0.10300 -0.10300 0.00000 0 0
+
+8
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+3
+0.60300 0.39700 0.50000 0 0
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+
+8
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+8
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+8
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+
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=0.5,0.5_ii=1/go b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=0.5,0.5_ii=1/go
new file mode 100644
index 0000000..369cf9e
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=0.5,0.5_ii=1/go
@@ -0,0 +1 @@
+corrdump -nop -noe -2=1.5 -3=1.5 -4=1.5 -ro -l=rndstr.in  -clus ; getclus
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=0.5,0.5_ii=1/job.in b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=0.5,0.5_ii=1/job.in
new file mode 100755
index 0000000..b855f7c
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=0.5,0.5_ii=1/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=60 -wr=10 -wn=0.75 -wd=1 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=0.5,0.5_ii=1/rndstr.in b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=0.5,0.5_ii=1/rndstr.in
new file mode 100644
index 0000000..31170a1
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=0.5,0.5_ii=1/rndstr.in
@@ -0,0 +1,38 @@
+1.9 1.9 1.0 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.000 0.000 0.500 aj_A=1
+0.500 0.500 0.000 aj_A=1
+
+0.561 0.235 0.000 aj_A=1
+0.235 0.561 0.000 aj_A=1
+-0.235 -0.561 0.000 aj_A=1
+-0.561 -0.235 0.000 aj_A=1
+1.061 0.265 -0.500 aj_A=1
+0.265 1.061 -0.500 aj_A=1
+0.735 -0.061 -0.500 aj_A=1
+-0.061 0.735 -0.500 aj_A=1
+
+0.103 0.103 0.000 g_A=0.5,g_B=0.5
+-0.103 -0.103 0.000 g_A=0.5,g_B=0.5
+0.603 0.397 -0.500 g_A=0.5,g_B=0.5
+0.397 0.603 -0.500 g_A=0.5,g_B=0.5
+
+0.318 0.318 0.730 ii_A=1
+-0.318 -0.318 0.730 ii_A=1
+0.318 0.318 0.270 ii_A=1
+-0.318 -0.318 0.270 ii_A=1
+0.818 0.182 0.230 ii_A=1
+0.182 0.818 0.230 ii_A=1
+0.818 0.182 -0.230 ii_A=1
+0.182 0.818 -0.230 ii_A=1
+0.367 0.038 0.000 ii_A=1
+0.038 0.367 0.000 ii_A=1
+-0.038 -0.367 0.000 ii_A=1
+-0.367 -0.038 0.000 ii_A=1
+0.867 0.462 -0.500 ii_A=1
+0.462 0.867 -0.500 ii_A=1
+0.538 0.133 -0.500 ii_A=1
+0.133 0.538 -0.500 ii_A=1
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=0.5,0.5_ii=1/rndstrgrp.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=0.5,0.5_ii=1/rndstrgrp.out
new file mode 100644
index 0000000..66f45b2
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=0.5,0.5_ii=1/rndstrgrp.out
@@ -0,0 +1,41 @@
+1.900000 0.000000 0.000000
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+0.000000 0.000000 1.000000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.103000 0.103000 0.000000 g_A=0.500000,g_B=0.500000
+-0.103000 -0.103000 0.000000 g_A=0.500000,g_B=0.500000
+0.603000 0.397000 -0.500000 g_A=0.500000,g_B=0.500000
+0.397000 0.603000 -0.500000 g_A=0.500000,g_B=0.500000
+
+0.000000 0.000000 0.500000 aj_A=1.000000
+0.500000 0.500000 0.000000 aj_A=1.000000
+
+0.235000 0.561000 0.000000 aj_A=1.000000
+0.561000 0.235000 0.000000 aj_A=1.000000
+-0.561000 -0.235000 0.000000 aj_A=1.000000
+-0.235000 -0.561000 0.000000 aj_A=1.000000
+0.735000 -0.061000 -0.500000 aj_A=1.000000
+1.061000 0.265000 -0.500000 aj_A=1.000000
+-0.061000 0.735000 -0.500000 aj_A=1.000000
+0.265000 1.061000 -0.500000 aj_A=1.000000
+
+0.318000 0.318000 0.730000 ii_A=1.000000
+-0.318000 -0.318000 0.730000 ii_A=1.000000
+0.318000 0.318000 0.270000 ii_A=1.000000
+-0.318000 -0.318000 0.270000 ii_A=1.000000
+0.818000 0.182000 0.230000 ii_A=1.000000
+0.182000 0.818000 0.230000 ii_A=1.000000
+0.818000 0.182000 -0.230000 ii_A=1.000000
+0.182000 0.818000 -0.230000 ii_A=1.000000
+
+0.038000 0.367000 0.000000 ii_A=1.000000
+0.367000 0.038000 0.000000 ii_A=1.000000
+-0.367000 -0.038000 0.000000 ii_A=1.000000
+-0.038000 -0.367000 0.000000 ii_A=1.000000
+0.538000 0.133000 -0.500000 ii_A=1.000000
+0.867000 0.462000 -0.500000 ii_A=1.000000
+0.133000 0.538000 -0.500000 ii_A=1.000000
+0.462000 0.867000 -0.500000 ii_A=1.000000
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/bestcorr.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..f44f3cb
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/bestcorr.out
@@ -0,0 +1,51 @@
+2	0.460000	0.000000	0.000000	0.000000
+2	0.525624	0.000000	0.000000	0.000000
+2	0.540000	0.000000	0.000000	0.000000
+2	0.592601	0.000000	0.000000	0.000000
+2	0.603814	0.000000	0.000000	0.000000
+2	0.623009	-0.250000	0.000000	-0.250000
+2	0.884025	-1.000000	0.000000	-1.000000
+2	0.908070	0.000000	0.000000	0.000000
+2	0.928458	0.000000	0.000000	0.000000
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+2	0.944021	0.000000	0.000000	0.000000
+2	0.978070	-1.000000	0.000000	-1.000000
+2	0.985328	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.080843	0.000000	0.000000	0.000000
+2	1.088237	0.000000	0.000000	0.000000
+2	1.102640	0.000000	0.000000	0.000000
+2	1.104206	0.000000	0.000000	0.000000
+2	1.104206	0.000000	0.000000	0.000000
+2	1.117238	0.000000	0.000000	0.000000
+2	1.129726	0.000000	0.000000	0.000000
+2	1.161301	0.000000	0.000000	0.000000
+2	1.161968	0.250000	0.000000	0.250000
+2	1.184075	0.000000	0.000000	0.000000
+2	1.325072	0.000000	0.000000	0.000000
+2	1.334728	0.000000	0.000000	0.000000
+2	1.342196	0.250000	0.000000	0.250000
+2	1.345799	0.000000	0.000000	0.000000
+2	1.367538	0.000000	0.000000	0.000000
+2	1.375089	0.000000	0.000000	0.000000
+2	1.380069	0.000000	0.000000	0.000000
+2	1.388632	0.000000	0.000000	0.000000
+2	1.392315	0.000000	0.000000	0.000000
+2	1.397495	0.000000	0.000000	0.000000
+2	1.398793	0.000000	0.000000	0.000000
+2	1.402056	0.000000	0.000000	0.000000
+2	1.419901	0.000000	0.000000	0.000000
+2	1.432086	0.000000	0.000000	0.000000
+2	1.460000	0.000000	0.000000	0.000000
+2	1.466336	0.000000	0.000000	0.000000
+2	1.477924	0.000000	0.000000	0.000000
+2	1.491415	0.000000	0.000000	0.000000
+2	1.493366	0.000000	0.000000	0.000000
+3	0.592601	0.000000	0.000000	0.000000
+3	0.603814	0.000000	0.000000	0.000000
+3	0.623009	0.000000	0.000000	0.000000
+3	0.623009	0.000000	0.000000	0.000000
+3	0.884025	0.000000	0.000000	0.000000
+4	0.623009	0.000000	0.000000	0.000000
+Objective_function= 2.126991
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/bestsqs.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..7b75e17
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/bestsqs.out
@@ -0,0 +1,66 @@
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+-0.318000 0.682000 -0.270000 ii_B
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+-0.182000 0.182000 1.230000 ii_B
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diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/clusters.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/clusters.out
new file mode 100644
index 0000000..b0de4df
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/clusters.out
@@ -0,0 +1,307 @@
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+
+8
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+
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+
+8
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+2
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+
+8
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+8
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+
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+
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+8
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+3
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+
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+4
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+1.03800 0.36700 0.00000 0 0
+0.96200 0.63300 0.00000 0 0
+
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/go b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/go
new file mode 100644
index 0000000..c3fdf0b
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/go
@@ -0,0 +1,3 @@
+corrdump -nop -noe -2=1.5 -3=0.9 -4=0.9 -ro -l=rndstr.in  -clus ; getclus
+
+
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/job.in b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/job.in
new file mode 100755
index 0000000..b855f7c
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=60 -wr=10 -wn=0.75 -wd=1 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/job2.in b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/job2.in
new file mode 100755
index 0000000..634bc03
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/job2.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=4:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=4
+#SBATCH -J mcsqs
+
+for id in [ 4 5 6 7 ]
+do
+  mcsqs -n=60 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/rndstr.in b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..1c3a89a
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/rndstr.in
@@ -0,0 +1,38 @@
+1.9 1.9 1.0 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.000 0.000 0.500 aj_A=1
+0.500 0.500 0.000 aj_A=1
+
+0.561 0.235 0.000 aj_A=1
+0.235 0.561 0.000 aj_A=1
+-0.235 -0.561 0.000 aj_A=1
+-0.561 -0.235 0.000 aj_A=1
+1.061 0.265 -0.500 aj_A=1
+0.265 1.061 -0.500 aj_A=1
+0.735 -0.061 -0.500 aj_A=1
+-0.061 0.735 -0.500 aj_A=1
+
+0.103 0.103 0.000 g_A=1
+-0.103 -0.103 0.000 g_A=1
+0.603 0.397 -0.500 g_A=1
+0.397 0.603 -0.500 g_A=1
+
+0.318 0.318 0.730 ii_A=0.5,ii_B=0.5
+-0.318 -0.318 0.730 ii_A=0.5,ii_B=0.5
+0.318 0.318 0.270 ii_A=0.5,ii_B=0.5
+-0.318 -0.318 0.270 ii_A=0.5,ii_B=0.5
+0.818 0.182 0.230 ii_A=0.5,ii_B=0.5
+0.182 0.818 0.230 ii_A=0.5,ii_B=0.5
+0.818 0.182 -0.230 ii_A=0.5,ii_B=0.5
+0.182 0.818 -0.230 ii_A=0.5,ii_B=0.5
+0.367 0.038 0.000 ii_A=0.5,ii_B=0.5
+0.038 0.367 0.000 ii_A=0.5,ii_B=0.5
+-0.038 -0.367 0.000 ii_A=0.5,ii_B=0.5
+-0.367 -0.038 0.000 ii_A=0.5,ii_B=0.5
+0.867 0.462 -0.500 ii_A=0.5,ii_B=0.5
+0.462 0.867 -0.500 ii_A=0.5,ii_B=0.5
+0.538 0.133 -0.500 ii_A=0.5,ii_B=0.5
+0.133 0.538 -0.500 ii_A=0.5,ii_B=0.5
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/rndstrgrp.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..6de3331
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,41 @@
+1.900000 0.000000 0.000000
+0.000000 1.900000 0.000000
+0.000000 0.000000 1.000000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
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+
+0.318000 0.318000 0.730000 ii_A=0.500000,ii_B=0.500000
+0.318000 0.318000 -0.730000 ii_A=0.500000,ii_B=0.500000
+-0.318000 -0.318000 0.730000 ii_A=0.500000,ii_B=0.500000
+-0.318000 -0.318000 -0.730000 ii_A=0.500000,ii_B=0.500000
+0.818000 0.182000 0.230000 ii_A=0.500000,ii_B=0.500000
+0.818000 0.182000 -1.230000 ii_A=0.500000,ii_B=0.500000
+0.182000 0.818000 0.230000 ii_A=0.500000,ii_B=0.500000
+0.182000 0.818000 -1.230000 ii_A=0.500000,ii_B=0.500000
+
+0.038000 0.367000 0.000000 ii_A=0.500000,ii_B=0.500000
+0.367000 0.038000 0.000000 ii_A=0.500000,ii_B=0.500000
+-0.367000 -0.038000 0.000000 ii_A=0.500000,ii_B=0.500000
+-0.038000 -0.367000 0.000000 ii_A=0.500000,ii_B=0.500000
+0.538000 0.133000 -0.500000 ii_A=0.500000,ii_B=0.500000
+0.867000 0.462000 -0.500000 ii_A=0.500000,ii_B=0.500000
+0.133000 0.538000 -0.500000 ii_A=0.500000,ii_B=0.500000
+0.462000 0.867000 -0.500000 ii_A=0.500000,ii_B=0.500000
+
+0.000000 0.000000 0.500000 aj_A=1.000000
+0.500000 0.500000 0.000000 aj_A=1.000000
+
+0.235000 0.561000 0.000000 aj_A=1.000000
+0.561000 0.235000 0.000000 aj_A=1.000000
+-0.561000 -0.235000 0.000000 aj_A=1.000000
+-0.235000 -0.561000 0.000000 aj_A=1.000000
+0.735000 -0.061000 -0.500000 aj_A=1.000000
+1.061000 0.265000 -0.500000 aj_A=1.000000
+-0.061000 0.735000 -0.500000 aj_A=1.000000
+0.265000 1.061000 -0.500000 aj_A=1.000000
+
+0.103000 0.103000 0.000000 g_A=1.000000
+-0.103000 -0.103000 0.000000 g_A=1.000000
+0.603000 0.397000 -0.500000 g_A=1.000000
+0.397000 0.603000 -0.500000 g_A=1.000000
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/sqsparam.in b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..0d6a524
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=1_aj=1_g=1_ii=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+1 5
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=0.5,0.5_ii=1/bestcorr.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=0.5,0.5_ii=1/bestcorr.out
new file mode 100644
index 0000000..b1832c7
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=0.5,0.5_ii=1/bestcorr.out
@@ -0,0 +1,47 @@
+2	0.516667	0.000000	0.000000	0.000000
+2	0.548149	0.000000	0.000000	0.000000
+2	0.553523	0.000000	0.000000	0.000000
+2	0.571487	0.000000	0.000000	0.000000
+2	0.592544	0.000000	0.000000	0.000000
+2	0.821943	0.000000	0.000000	0.000000
+2	0.875964	0.000000	0.000000	0.000000
+2	0.905525	0.000000	0.000000	0.000000
+2	0.905621	0.000000	0.000000	0.000000
+2	0.914317	0.000000	0.000000	0.000000
+2	0.922594	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	-1.000000	0.000000	-1.000000
+2	1.000000	-1.000000	0.000000	-1.000000
+2	1.033335	0.000000	0.000000	0.000000
+2	1.059900	0.000000	0.000000	0.000000
+2	1.066741	-0.500000	0.000000	-0.500000
+2	1.070086	0.000000	0.000000	0.000000
+2	1.075058	0.000000	0.000000	0.000000
+2	1.125587	0.000000	0.000000	0.000000
+2	1.140380	0.000000	0.000000	0.000000
+2	1.142973	0.000000	0.000000	0.000000
+2	1.210179	-0.250000	0.000000	-0.250000
+2	1.259168	0.000000	0.000000	0.000000
+2	1.291631	0.000000	0.000000	0.000000
+2	1.329403	0.000000	0.000000	0.000000
+2	1.337541	0.000000	0.000000	0.000000
+2	1.349065	0.000000	0.000000	0.000000
+2	1.349129	0.000000	0.000000	0.000000
+2	1.360581	0.000000	0.000000	0.000000
+2	1.371713	0.500000	0.000000	0.500000
+2	1.401301	0.000000	0.000000	0.000000
+2	1.410537	0.000000	0.000000	0.000000
+2	1.415647	0.000000	0.000000	0.000000
+2	1.422530	0.000000	0.000000	0.000000
+2	1.433527	0.000000	0.000000	0.000000
+2	1.437978	0.000000	0.000000	0.000000
+2	1.457185	0.000000	0.000000	0.000000
+2	1.462169	0.500000	0.000000	0.500000
+2	1.465766	0.000000	0.000000	0.000000
+3	0.548149	0.000000	0.000000	0.000000
+3	0.571487	0.000000	0.000000	0.000000
+3	0.592544	0.000000	0.000000	0.000000
+3	0.592544	0.000000	0.000000	0.000000
+3	0.875964	0.000000	0.000000	0.000000
+4	0.592544	0.000000	0.000000	0.000000
+Objective_function= 2.750000
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=0.5,0.5_ii=1/bestsqs.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=0.5,0.5_ii=1/bestsqs.out
new file mode 100644
index 0000000..045bfd6
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=0.5,0.5_ii=1/bestsqs.out
@@ -0,0 +1,66 @@
+1.900000 0.000000 0.000000
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+-1.000000 -0.000000 1.000000
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+-0.235000 0.439000 1.000000 aj_A
+-0.235000 0.439000 -0.000000 aj_B
+-0.265000 0.939000 -0.500000 aj_A
+-0.265000 0.939000 0.500000 aj_B
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+-0.061000 0.735000 -0.500000 aj_A
+-0.061000 0.735000 0.500000 aj_B
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+-0.897000 0.103000 1.000000 g_B
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+-0.103000 0.897000 1.000000 g_B
+-0.103000 0.897000 0.000000 g_A
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+-0.603000 0.603000 0.500000 g_A
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+0.318000 0.318000 0.730000 ii_A
+-0.682000 0.318000 0.730000 ii_A
+-0.318000 0.682000 -0.270000 ii_A
+-0.318000 0.682000 0.730000 ii_A
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+-0.182000 0.182000 1.230000 ii_A
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+-0.538000 0.867000 0.500000 ii_A
+0.462000 0.867000 0.500000 ii_A
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=0.5,0.5_ii=1/clusters.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=0.5,0.5_ii=1/clusters.out
new file mode 100644
index 0000000..a34a3e6
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=0.5,0.5_ii=1/clusters.out
@@ -0,0 +1,283 @@
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+
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=0.5,0.5_ii=1/go b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=0.5,0.5_ii=1/go
new file mode 100644
index 0000000..7c2d6dc
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=0.5,0.5_ii=1/go
@@ -0,0 +1 @@
+corrdump -nop -noe -2=1.5 -3=0.9 -4=0.9 -ro -l=rndstr.in  -clus ; getclus
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=0.5,0.5_ii=1/job.in b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=0.5,0.5_ii=1/job.in
new file mode 100755
index 0000000..356c521
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=0.5,0.5_ii=1/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=4:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=4
+#SBATCH -J mcsqs
+
+for id in [ 0 1 2 3 ]
+do
+  mcsqs -n=60 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=0.5,0.5_ii=1/rndstr.in b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=0.5,0.5_ii=1/rndstr.in
new file mode 100644
index 0000000..b010f24
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=0.5,0.5_ii=1/rndstr.in
@@ -0,0 +1,38 @@
+1.9 1.9 1.0 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.000 0.000 0.500 aj_A=0.5,aj_B=0.5
+0.500 0.500 0.000 aj_A=0.5,aj_B=0.5
+
+0.561 0.235 0.000 aj_A=0.5,aj_B=0.5
+0.235 0.561 0.000 aj_A=0.5,aj_B=0.5
+-0.235 -0.561 0.000 aj_A=0.5,aj_B=0.5
+-0.561 -0.235 0.000 aj_A=0.5,aj_B=0.5
+1.061 0.265 -0.500 aj_A=0.5,aj_B=0.5
+0.265 1.061 -0.500 aj_A=0.5,aj_B=0.5
+0.735 -0.061 -0.500 aj_A=0.5,aj_B=0.5
+-0.061 0.735 -0.500 aj_A=0.5,aj_B=0.5
+
+0.103 0.103 0.000 g_A=0.5,g_B=0.5
+-0.103 -0.103 0.000 g_A=0.5,g_B=0.5
+0.603 0.397 -0.500 g_A=0.5,g_B=0.5
+0.397 0.603 -0.500 g_A=0.5,g_B=0.5
+
+0.318 0.318 0.730 ii_A=1
+-0.318 -0.318 0.730 ii_A=1
+0.318 0.318 0.270 ii_A=1
+-0.318 -0.318 0.270 ii_A=1
+0.818 0.182 0.230 ii_A=1
+0.182 0.818 0.230 ii_A=1
+0.818 0.182 -0.230 ii_A=1
+0.182 0.818 -0.230 ii_A=1
+0.367 0.038 0.000 ii_A=1
+0.038 0.367 0.000 ii_A=1
+-0.038 -0.367 0.000 ii_A=1
+-0.367 -0.038 0.000 ii_A=1
+0.867 0.462 -0.500 ii_A=1
+0.462 0.867 -0.500 ii_A=1
+0.538 0.133 -0.500 ii_A=1
+0.133 0.538 -0.500 ii_A=1
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=0.5,0.5_ii=1/rndstrgrp.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=0.5,0.5_ii=1/rndstrgrp.out
new file mode 100644
index 0000000..0d08c63
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=0.5,0.5_ii=1/rndstrgrp.out
@@ -0,0 +1,41 @@
+1.900000 0.000000 0.000000
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+0.000000 0.000000 1.000000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.000000 0.000000 0.500000 aj_A=0.500000,aj_B=0.500000
+0.500000 0.500000 0.000000 aj_A=0.500000,aj_B=0.500000
+
+0.235000 0.561000 0.000000 aj_A=0.500000,aj_B=0.500000
+0.561000 0.235000 0.000000 aj_A=0.500000,aj_B=0.500000
+-0.561000 -0.235000 0.000000 aj_A=0.500000,aj_B=0.500000
+-0.235000 -0.561000 0.000000 aj_A=0.500000,aj_B=0.500000
+0.735000 -0.061000 -0.500000 aj_A=0.500000,aj_B=0.500000
+1.061000 0.265000 -0.500000 aj_A=0.500000,aj_B=0.500000
+-0.061000 0.735000 -0.500000 aj_A=0.500000,aj_B=0.500000
+0.265000 1.061000 -0.500000 aj_A=0.500000,aj_B=0.500000
+
+0.103000 0.103000 0.000000 g_A=0.500000,g_B=0.500000
+-0.103000 -0.103000 0.000000 g_A=0.500000,g_B=0.500000
+0.603000 0.397000 -0.500000 g_A=0.500000,g_B=0.500000
+0.397000 0.603000 -0.500000 g_A=0.500000,g_B=0.500000
+
+0.318000 0.318000 0.730000 ii_A=1.000000
+-0.318000 -0.318000 0.730000 ii_A=1.000000
+0.318000 0.318000 0.270000 ii_A=1.000000
+-0.318000 -0.318000 0.270000 ii_A=1.000000
+0.818000 0.182000 0.230000 ii_A=1.000000
+0.182000 0.818000 0.230000 ii_A=1.000000
+0.818000 0.182000 -0.230000 ii_A=1.000000
+0.182000 0.818000 -0.230000 ii_A=1.000000
+
+0.038000 0.367000 0.000000 ii_A=1.000000
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+-0.367000 -0.038000 0.000000 ii_A=1.000000
+-0.038000 -0.367000 0.000000 ii_A=1.000000
+0.538000 0.133000 -0.500000 ii_A=1.000000
+0.867000 0.462000 -0.500000 ii_A=1.000000
+0.133000 0.538000 -0.500000 ii_A=1.000000
+0.462000 0.867000 -0.500000 ii_A=1.000000
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=1_ii=0.5,0.5/bestcorr.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=1_ii=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..c7e3889
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=1_ii=0.5,0.5/bestcorr.out
@@ -0,0 +1,197 @@
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+4	0.884882	0.000000	0.000000	0.000000
+4	0.884882	0.000000	0.000000	0.000000
+Objective_function= 10.040000
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=1_ii=0.5,0.5/bestsqs.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=1_ii=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..2908a9a
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=1_ii=0.5,0.5/bestsqs.out
@@ -0,0 +1,66 @@
+1.900000 0.000000 0.000000
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+-1.000000 -0.000000 1.000000
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+0.000000 1.000000 -0.500000 aj_A
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new file mode 100644
index 0000000..6e42cc3
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diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=1_ii=0.5,0.5/go b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=1_ii=0.5,0.5/go
new file mode 100644
index 0000000..7c2d6dc
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=1_ii=0.5,0.5/go
@@ -0,0 +1 @@
+corrdump -nop -noe -2=1.5 -3=0.9 -4=0.9 -ro -l=rndstr.in  -clus ; getclus
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=1_ii=0.5,0.5/job.in b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=1_ii=0.5,0.5/job.in
new file mode 100755
index 0000000..356c521
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=1_ii=0.5,0.5/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=4:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=4
+#SBATCH -J mcsqs
+
+for id in [ 0 1 2 3 ]
+do
+  mcsqs -n=60 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=1_ii=0.5,0.5/rndstr.in b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=1_ii=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..ec12009
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=1_ii=0.5,0.5/rndstr.in
@@ -0,0 +1,38 @@
+1.9 1.9 1.0 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
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+
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+-0.235 -0.561 0.000 aj_A=0.5,aj_B=0.5
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+0.735 -0.061 -0.500 aj_A=0.5,aj_B=0.5
+-0.061 0.735 -0.500 aj_A=0.5,aj_B=0.5
+
+0.103 0.103 0.000 g_A=1
+-0.103 -0.103 0.000 g_A=1
+0.603 0.397 -0.500 g_A=1
+0.397 0.603 -0.500 g_A=1
+
+0.318 0.318 0.730 ii_A=0.5,ii_B=0.5
+-0.318 -0.318 0.730 ii_A=0.5,ii_B=0.5
+0.318 0.318 0.270 ii_A=0.5,ii_B=0.5
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+0.818 0.182 0.230 ii_A=0.5,ii_B=0.5
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+0.367 0.038 0.000 ii_A=0.5,ii_B=0.5
+0.038 0.367 0.000 ii_A=0.5,ii_B=0.5
+-0.038 -0.367 0.000 ii_A=0.5,ii_B=0.5
+-0.367 -0.038 0.000 ii_A=0.5,ii_B=0.5
+0.867 0.462 -0.500 ii_A=0.5,ii_B=0.5
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+0.538 0.133 -0.500 ii_A=0.5,ii_B=0.5
+0.133 0.538 -0.500 ii_A=0.5,ii_B=0.5
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=1_ii=0.5,0.5/rndstrgrp.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=1_ii=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..626fd86
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=0.5,0.5_g=1_ii=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,41 @@
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+
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+0.500000 0.500000 0.000000 aj_A=0.500000,aj_B=0.500000
+
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+0.561000 0.235000 0.000000 aj_A=0.500000,aj_B=0.500000
+-0.561000 -0.235000 0.000000 aj_A=0.500000,aj_B=0.500000
+-0.235000 -0.561000 0.000000 aj_A=0.500000,aj_B=0.500000
+0.735000 -0.061000 -0.500000 aj_A=0.500000,aj_B=0.500000
+1.061000 0.265000 -0.500000 aj_A=0.500000,aj_B=0.500000
+-0.061000 0.735000 -0.500000 aj_A=0.500000,aj_B=0.500000
+0.265000 1.061000 -0.500000 aj_A=0.500000,aj_B=0.500000
+
+0.318000 0.318000 0.730000 ii_A=0.500000,ii_B=0.500000
+0.318000 0.318000 -0.730000 ii_A=0.500000,ii_B=0.500000
+-0.318000 -0.318000 0.730000 ii_A=0.500000,ii_B=0.500000
+-0.318000 -0.318000 -0.730000 ii_A=0.500000,ii_B=0.500000
+0.818000 0.182000 0.230000 ii_A=0.500000,ii_B=0.500000
+0.818000 0.182000 -1.230000 ii_A=0.500000,ii_B=0.500000
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+
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+
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+0.603000 0.397000 -0.500000 g_A=1.000000
+0.397000 0.603000 -0.500000 g_A=1.000000
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=1_g=0.5,0.5_ii=0.5,0.5/bestcorr.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=1_g=0.5,0.5_ii=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..a20001a
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=1_g=0.5,0.5_ii=0.5,0.5/bestcorr.out
@@ -0,0 +1,35 @@
+2	0.460000	0.000000	0.000000	0.000000
+2	0.516580	0.000000	0.000000	0.000000
+2	0.525624	0.000000	0.000000	0.000000
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+2	0.637687	0.000000	0.000000	0.000000
+2	0.884025	0.000000	0.000000	0.000000
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+2	0.985328	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+3	0.592601	0.000000	0.000000	0.000000
+3	0.603814	0.000000	0.000000	0.000000
+3	0.607167	0.000000	0.000000	0.000000
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+3	0.623009	0.000000	0.000000	0.000000
+3	0.623009	0.250000	0.000000	0.250000
+3	0.637687	0.000000	0.000000	0.000000
+3	0.637687	0.000000	0.000000	0.000000
+Objective_function= -0.123009
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=1_g=0.5,0.5_ii=0.5,0.5/bestsqs.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=1_g=0.5,0.5_ii=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..019e718
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=1_g=0.5,0.5_ii=0.5,0.5/bestsqs.out
@@ -0,0 +1,66 @@
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diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=1_g=0.5,0.5_ii=0.5,0.5/clusters.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=1_g=0.5,0.5_ii=0.5,0.5/clusters.out
new file mode 100644
index 0000000..1ac6ffa
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=1_g=0.5,0.5_ii=0.5,0.5/clusters.out
@@ -0,0 +1,213 @@
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+
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=1_g=0.5,0.5_ii=0.5,0.5/go b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=1_g=0.5,0.5_ii=0.5,0.5/go
new file mode 100644
index 0000000..6584c70
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=1_g=0.5,0.5_ii=0.5,0.5/go
@@ -0,0 +1 @@
+corrdump -nop -noe -2=1 -3=0.65 -ro -l=rndstr.in  -clus ; getclus
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=1_g=0.5,0.5_ii=0.5,0.5/job.in b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=1_g=0.5,0.5_ii=0.5,0.5/job.in
new file mode 100755
index 0000000..7302e38
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=1_g=0.5,0.5_ii=0.5,0.5/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for id in [ 0 1 2 3 4 5 6 7 ]
+do
+  mcsqs -n=60 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=1_g=0.5,0.5_ii=0.5,0.5/rndstr.in b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=1_g=0.5,0.5_ii=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..5a8b7da
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=1_g=0.5,0.5_ii=0.5,0.5/rndstr.in
@@ -0,0 +1,38 @@
+1.9 1.9 1.0 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.000 0.000 0.500 aj_A=1
+0.500 0.500 0.000 aj_A=1
+
+0.561 0.235 0.000 aj_A=1
+0.235 0.561 0.000 aj_A=1
+-0.235 -0.561 0.000 aj_A=1
+-0.561 -0.235 0.000 aj_A=1
+1.061 0.265 -0.500 aj_A=1
+0.265 1.061 -0.500 aj_A=1
+0.735 -0.061 -0.500 aj_A=1
+-0.061 0.735 -0.500 aj_A=1
+
+0.103 0.103 0.000 g_A=0.5,g_B=0.5
+-0.103 -0.103 0.000 g_A=0.5,g_B=0.5
+0.603 0.397 -0.500 g_A=0.5,g_B=0.5
+0.397 0.603 -0.500 g_A=0.5,g_B=0.5
+
+0.318 0.318 0.730 ii_A=0.5,ii_B=0.5
+-0.318 -0.318 0.730 ii_A=0.5,ii_B=0.5
+0.318 0.318 0.270 ii_A=0.5,ii_B=0.5
+-0.318 -0.318 0.270 ii_A=0.5,ii_B=0.5
+0.818 0.182 0.230 ii_A=0.5,ii_B=0.5
+0.182 0.818 0.230 ii_A=0.5,ii_B=0.5
+0.818 0.182 -0.230 ii_A=0.5,ii_B=0.5
+0.182 0.818 -0.230 ii_A=0.5,ii_B=0.5
+0.367 0.038 0.000 ii_A=0.5,ii_B=0.5
+0.038 0.367 0.000 ii_A=0.5,ii_B=0.5
+-0.038 -0.367 0.000 ii_A=0.5,ii_B=0.5
+-0.367 -0.038 0.000 ii_A=0.5,ii_B=0.5
+0.867 0.462 -0.500 ii_A=0.5,ii_B=0.5
+0.462 0.867 -0.500 ii_A=0.5,ii_B=0.5
+0.538 0.133 -0.500 ii_A=0.5,ii_B=0.5
+0.133 0.538 -0.500 ii_A=0.5,ii_B=0.5
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=1_g=0.5,0.5_ii=0.5,0.5/rndstrgrp.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=1_g=0.5,0.5_ii=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..d57b6c7
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=2_aj=1_g=0.5,0.5_ii=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,41 @@
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+
+0.103000 0.103000 0.000000 g_A=0.500000,g_B=0.500000
+-0.103000 -0.103000 0.000000 g_A=0.500000,g_B=0.500000
+0.603000 0.397000 -0.500000 g_A=0.500000,g_B=0.500000
+0.397000 0.603000 -0.500000 g_A=0.500000,g_B=0.500000
+
+0.318000 0.318000 0.730000 ii_A=0.500000,ii_B=0.500000
+-0.318000 -0.318000 0.730000 ii_A=0.500000,ii_B=0.500000
+0.318000 0.318000 0.270000 ii_A=0.500000,ii_B=0.500000
+-0.318000 -0.318000 0.270000 ii_A=0.500000,ii_B=0.500000
+0.818000 0.182000 0.230000 ii_A=0.500000,ii_B=0.500000
+0.182000 0.818000 0.230000 ii_A=0.500000,ii_B=0.500000
+0.818000 0.182000 -0.230000 ii_A=0.500000,ii_B=0.500000
+0.182000 0.818000 -0.230000 ii_A=0.500000,ii_B=0.500000
+
+0.038000 0.367000 0.000000 ii_A=0.500000,ii_B=0.500000
+0.367000 0.038000 0.000000 ii_A=0.500000,ii_B=0.500000
+-0.367000 -0.038000 0.000000 ii_A=0.500000,ii_B=0.500000
+-0.038000 -0.367000 0.000000 ii_A=0.500000,ii_B=0.500000
+0.538000 0.133000 -0.500000 ii_A=0.500000,ii_B=0.500000
+0.133000 0.538000 -0.500000 ii_A=0.500000,ii_B=0.500000
+0.867000 0.462000 -0.500000 ii_A=0.500000,ii_B=0.500000
+0.462000 0.867000 -0.500000 ii_A=0.500000,ii_B=0.500000
+
+0.000000 0.000000 0.500000 aj_A=1.000000
+0.500000 0.500000 0.000000 aj_A=1.000000
+
+0.235000 0.561000 0.000000 aj_A=1.000000
+0.561000 0.235000 0.000000 aj_A=1.000000
+-0.561000 -0.235000 0.000000 aj_A=1.000000
+-0.235000 -0.561000 0.000000 aj_A=1.000000
+0.735000 -0.061000 -0.500000 aj_A=1.000000
+-0.061000 0.735000 -0.500000 aj_A=1.000000
+1.061000 0.265000 -0.500000 aj_A=1.000000
+0.265000 1.061000 -0.500000 aj_A=1.000000
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=3_aj=0.5,0.5_g=0.5,0.5_ii=0.5,0.5/bestcorr.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=3_aj=0.5,0.5_g=0.5,0.5_ii=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..bb445a2
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=3_aj=0.5,0.5_g=0.5,0.5_ii=0.5,0.5/bestcorr.out
@@ -0,0 +1,83 @@
+2	0.460000	0.000000	0.000000	0.000000
+2	0.516580	-0.250000	0.000000	-0.250000
+2	0.516667	0.000000	0.000000	0.000000
+2	0.525325	-0.500000	0.000000	-0.500000
+2	0.525624	0.000000	0.000000	0.000000
+2	0.536436	0.000000	0.000000	0.000000
+2	0.538022	0.000000	0.000000	0.000000
+2	0.540000	-1.000000	0.000000	-1.000000
+2	0.548149	0.000000	0.000000	0.000000
+2	0.549070	0.000000	0.000000	0.000000
+2	0.553523	0.000000	0.000000	0.000000
+2	0.557617	0.000000	0.000000	0.000000
+2	0.558619	0.000000	0.000000	0.000000
+2	0.571487	0.000000	0.000000	0.000000
+2	0.592544	0.000000	0.000000	0.000000
+2	0.592601	-0.250000	0.000000	-0.250000
+2	0.603814	0.000000	0.000000	0.000000
+2	0.607167	0.000000	0.000000	0.000000
+2	0.623009	0.000000	0.000000	0.000000
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+2	0.821943	0.000000	0.000000	0.000000
+2	0.861069	0.000000	0.000000	0.000000
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+2	0.878030	0.000000	0.000000	0.000000
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+2	0.879799	0.000000	0.000000	0.000000
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+2	0.884025	0.000000	0.000000	0.000000
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+2	0.913450	0.000000	0.000000	0.000000
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+2	0.928458	-0.250000	0.000000	-0.250000
+2	0.930937	0.000000	0.000000	0.000000
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diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=3_aj=0.5,0.5_g=0.5,0.5_ii=0.5,0.5/bestsqs.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=3_aj=0.5,0.5_g=0.5,0.5_ii=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..5739d99
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=3_aj=0.5,0.5_g=0.5,0.5_ii=0.5,0.5/bestsqs.out
@@ -0,0 +1,66 @@
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diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=3_aj=0.5,0.5_g=0.5,0.5_ii=0.5,0.5/clusters.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=3_aj=0.5,0.5_g=0.5,0.5_ii=0.5,0.5/clusters.out
new file mode 100644
index 0000000..e988558
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=3_aj=0.5,0.5_g=0.5,0.5_ii=0.5,0.5/clusters.out
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diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=3_aj=0.5,0.5_g=0.5,0.5_ii=0.5,0.5/go b/data/sqsdb/SIGMA_D8B/sqsdb_lev=3_aj=0.5,0.5_g=0.5,0.5_ii=0.5,0.5/go
new file mode 100644
index 0000000..2bfc080
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=3_aj=0.5,0.5_g=0.5,0.5_ii=0.5,0.5/go
@@ -0,0 +1 @@
+corrdump -nop -noe -2=1.0 -3=0.65 -ro -l=rndstr.in  -clus ; getclus
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=3_aj=0.5,0.5_g=0.5,0.5_ii=0.5,0.5/job.in b/data/sqsdb/SIGMA_D8B/sqsdb_lev=3_aj=0.5,0.5_g=0.5,0.5_ii=0.5,0.5/job.in
new file mode 100755
index 0000000..7302e38
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=3_aj=0.5,0.5_g=0.5,0.5_ii=0.5,0.5/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=8:00:00
+#SBATCH -p batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for id in [ 0 1 2 3 4 5 6 7 ]
+do
+  mcsqs -n=60 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=3_aj=0.5,0.5_g=0.5,0.5_ii=0.5,0.5/rndstr.in b/data/sqsdb/SIGMA_D8B/sqsdb_lev=3_aj=0.5,0.5_g=0.5,0.5_ii=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..f5927b2
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=3_aj=0.5,0.5_g=0.5,0.5_ii=0.5,0.5/rndstr.in
@@ -0,0 +1,38 @@
+1.9 1.9 1.0 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0.000 0.000 0.500 aj_A=0.5,aj_B=0.5
+0.500 0.500 0.000 aj_A=0.5,aj_B=0.5
+
+0.561 0.235 0.000 aj_A=0.5,aj_B=0.5
+0.235 0.561 0.000 aj_A=0.5,aj_B=0.5
+-0.235 -0.561 0.000 aj_A=0.5,aj_B=0.5
+-0.561 -0.235 0.000 aj_A=0.5,aj_B=0.5
+1.061 0.265 -0.500 aj_A=0.5,aj_B=0.5
+0.265 1.061 -0.500 aj_A=0.5,aj_B=0.5
+0.735 -0.061 -0.500 aj_A=0.5,aj_B=0.5
+-0.061 0.735 -0.500 aj_A=0.5,aj_B=0.5
+
+0.103 0.103 0.000 g_A=0.5,g_B=0.5
+-0.103 -0.103 0.000 g_A=0.5,g_B=0.5
+0.603 0.397 -0.500 g_A=0.5,g_B=0.5
+0.397 0.603 -0.500 g_A=0.5,g_B=0.5
+
+0.318 0.318 0.730 ii_A=0.5,ii_B=0.5
+-0.318 -0.318 0.730 ii_A=0.5,ii_B=0.5
+0.318 0.318 0.270 ii_A=0.5,ii_B=0.5
+-0.318 -0.318 0.270 ii_A=0.5,ii_B=0.5
+0.818 0.182 0.230 ii_A=0.5,ii_B=0.5
+0.182 0.818 0.230 ii_A=0.5,ii_B=0.5
+0.818 0.182 -0.230 ii_A=0.5,ii_B=0.5
+0.182 0.818 -0.230 ii_A=0.5,ii_B=0.5
+0.367 0.038 0.000 ii_A=0.5,ii_B=0.5
+0.038 0.367 0.000 ii_A=0.5,ii_B=0.5
+-0.038 -0.367 0.000 ii_A=0.5,ii_B=0.5
+-0.367 -0.038 0.000 ii_A=0.5,ii_B=0.5
+0.867 0.462 -0.500 ii_A=0.5,ii_B=0.5
+0.462 0.867 -0.500 ii_A=0.5,ii_B=0.5
+0.538 0.133 -0.500 ii_A=0.5,ii_B=0.5
+0.133 0.538 -0.500 ii_A=0.5,ii_B=0.5
diff --git a/data/sqsdb/SIGMA_D8B/sqsdb_lev=3_aj=0.5,0.5_g=0.5,0.5_ii=0.5,0.5/rndstrgrp.out b/data/sqsdb/SIGMA_D8B/sqsdb_lev=3_aj=0.5,0.5_g=0.5,0.5_ii=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..0f87700
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsdb_lev=3_aj=0.5,0.5_g=0.5,0.5_ii=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,41 @@
+1.900000 0.000000 0.000000
+0.000000 1.900000 0.000000
+0.000000 0.000000 1.000000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.000000 0.000000 0.500000 aj_A=0.500000,aj_B=0.500000
+0.500000 0.500000 0.000000 aj_A=0.500000,aj_B=0.500000
+
+0.235000 0.561000 0.000000 aj_A=0.500000,aj_B=0.500000
+0.561000 0.235000 0.000000 aj_A=0.500000,aj_B=0.500000
+-0.561000 -0.235000 0.000000 aj_A=0.500000,aj_B=0.500000
+-0.235000 -0.561000 0.000000 aj_A=0.500000,aj_B=0.500000
+0.735000 -0.061000 -0.500000 aj_A=0.500000,aj_B=0.500000
+1.061000 0.265000 -0.500000 aj_A=0.500000,aj_B=0.500000
+-0.061000 0.735000 -0.500000 aj_A=0.500000,aj_B=0.500000
+0.265000 1.061000 -0.500000 aj_A=0.500000,aj_B=0.500000
+
+0.103000 0.103000 0.000000 g_A=0.500000,g_B=0.500000
+-0.103000 -0.103000 0.000000 g_A=0.500000,g_B=0.500000
+0.603000 0.397000 -0.500000 g_A=0.500000,g_B=0.500000
+0.397000 0.603000 -0.500000 g_A=0.500000,g_B=0.500000
+
+0.318000 0.318000 0.730000 ii_A=0.500000,ii_B=0.500000
+-0.318000 -0.318000 0.730000 ii_A=0.500000,ii_B=0.500000
+0.318000 0.318000 0.270000 ii_A=0.500000,ii_B=0.500000
+-0.318000 -0.318000 0.270000 ii_A=0.500000,ii_B=0.500000
+0.818000 0.182000 0.230000 ii_A=0.500000,ii_B=0.500000
+0.182000 0.818000 0.230000 ii_A=0.500000,ii_B=0.500000
+0.818000 0.182000 -0.230000 ii_A=0.500000,ii_B=0.500000
+0.182000 0.818000 -0.230000 ii_A=0.500000,ii_B=0.500000
+
+0.038000 0.367000 0.000000 ii_A=0.500000,ii_B=0.500000
+0.367000 0.038000 0.000000 ii_A=0.500000,ii_B=0.500000
+-0.367000 -0.038000 0.000000 ii_A=0.500000,ii_B=0.500000
+-0.038000 -0.367000 0.000000 ii_A=0.500000,ii_B=0.500000
+0.538000 0.133000 -0.500000 ii_A=0.500000,ii_B=0.500000
+0.867000 0.462000 -0.500000 ii_A=0.500000,ii_B=0.500000
+0.133000 0.538000 -0.500000 ii_A=0.500000,ii_B=0.500000
+0.462000 0.867000 -0.500000 ii_A=0.500000,ii_B=0.500000
diff --git a/data/sqsdb/SIGMA_D8B/sqsgen.in b/data/sqsdb/SIGMA_D8B/sqsgen.in
new file mode 100644
index 0000000..aea2298
--- /dev/null
+++ b/data/sqsdb/SIGMA_D8B/sqsgen.in
@@ -0,0 +1,8 @@
+level=0		aj=1		g=1		ii=1
+level=1		aj=0.5,0.5	g=1		ii=1
+level=1		aj=1		g=0.5,0.5	ii=1
+level=1		aj=1		g=1		ii=0.5,0.5
+level=2		aj=1		g=0.5,0.5	ii=0.5,0.5
+level=2		aj=0.5,0.5	g=1		ii=0.5,0.5
+level=2		aj=0.5,0.5	g=0.5,0.5	ii=1
+level=3		aj=0.5,0.5	g=0.5,0.5	ii=0.5,0.5
diff --git a/data/sqsdb/WURTZITE_B4/rndstr.skel b/data/sqsdb/WURTZITE_B4/rndstr.skel
new file mode 100644
index 0000000..468b067
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/rndstr.skel
@@ -0,0 +1,10 @@
+3.820000 0.000000 0.000000
+-1.910000 3.308217 0.000000
+0.000000 0.000000 6.260000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+-0.000000 0.000000 1.000000
+0.333333 0.666667 0.000000 a
+0.666667 0.333333 0.500000 a
+0.333333 0.666667 0.125000 b
+0.666667 0.333333 0.625000 b
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=0_a=1_b=1/bestsqs.out b/data/sqsdb/WURTZITE_B4/sqsdb_lev=0_a=1_b=1/bestsqs.out
new file mode 100644
index 0000000..2ac02c3
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=0_a=1_b=1/bestsqs.out
@@ -0,0 +1,10 @@
+3.820000 0.000000 0.000000
+-1.910000 3.308217 0.000000
+0.000000 0.000000 6.260000
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+-0.000000 0.000000 1.000000
+0.333333 0.666667 0.000000 a_A
+0.666667 0.333333 0.500000 a_A
+0.333333 0.666667 0.125000 b_A
+0.666667 0.333333 0.625000 b_A
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=0_a=1_b=1/rndstr.in b/data/sqsdb/WURTZITE_B4/sqsdb_lev=0_a=1_b=1/rndstr.in
new file mode 100644
index 0000000..6b0a13e
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=0_a=1_b=1/rndstr.in
@@ -0,0 +1,11 @@
+
+3.82 3.82 6.26 90 90 120
+1 0 0
+0 1 0
+0 0 1
+
+0.333333 0.666667 0 a_A=1
+0.666667 0.333333 0.5 a_A=1
+
+0.333333 0.666667 0.125 b_A=1
+0.666667 0.333333 0.625 b_A=1
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=0.5,0.5_b=1/bestcorr.out b/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=0.5,0.5_b=1/bestcorr.out
new file mode 100644
index 0000000..5bf4807
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=0.5,0.5_b=1/bestcorr.out
@@ -0,0 +1,20 @@
+2	3.820000	0.000000	0.000000	0.000000
+2	3.828960	0.000000	0.000000	0.000000
+2	5.408608	0.000000	0.000000	0.000000
+2	6.260000	0.000000	0.000000	0.000000
+2	6.616434	0.000000	0.000000	0.000000
+2	6.621589	0.000000	0.000000	0.000000
+2	7.333485	0.000000	0.000000	0.000000
+3	3.820000	0.000000	0.000000	0.000000
+3	3.820000	0.000000	0.000000	0.000000
+3	3.828960	0.000000	0.000000	0.000000
+3	3.828960	0.000000	0.000000	0.000000
+3	5.408608	0.000000	0.000000	0.000000
+3	5.408608	0.000000	0.000000	0.000000
+4	3.828960	0.000000	0.000000	0.000000
+4	3.828960	0.000000	0.000000	0.000000
+4	5.408608	0.000000	0.000000	0.000000
+4	5.408608	-0.333333	0.000000	-0.333333
+4	5.408608	0.000000	0.000000	0.000000
+4	5.408608	0.000000	0.000000	0.000000
+Objective_function= -6.721190
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=0.5,0.5_b=1/bestsqs.out b/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=0.5,0.5_b=1/bestsqs.out
new file mode 100644
index 0000000..bf75b52
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=0.5,0.5_b=1/bestsqs.out
@@ -0,0 +1,38 @@
+3.820000 0.000000 0.000000
+-1.910000 3.308217 0.000000
+0.000000 0.000000 6.260000
+-0.000000 -1.000000 -1.000000
+-2.000000 -2.000000 0.000000
+-2.000000 1.000000 -1.000000
+-1.666667 -1.333333 -1.000000 a_B
+-2.666667 -0.333333 -1.000000 a_B
+-1.666667 -0.333333 -1.000000 a_B
+-2.666667 -2.333333 -1.000000 a_A
+-3.666667 -1.333333 -1.000000 a_A
+-2.666667 -1.333333 -1.000000 a_A
+-0.666667 -1.333333 -1.000000 a_B
+-1.666667 -2.333333 -1.000000 a_A
+-1.333333 -1.666667 -0.500000 a_A
+-2.333333 -1.666667 -1.500000 a_B
+-1.333333 -0.666667 -0.500000 a_B
+-0.333333 -0.666667 -0.500000 a_A
+-1.333333 -0.666667 -1.500000 a_B
+-2.333333 -1.666667 -0.500000 a_B
+-2.333333 -0.666667 -1.500000 a_A
+-3.333333 -1.666667 -1.500000 a_A
+-1.666667 -1.333333 -0.875000 b_A
+-2.666667 -0.333333 -0.875000 b_A
+-1.666667 -0.333333 -0.875000 b_A
+-0.666667 -0.333333 -0.875000 b_A
+-1.666667 0.666667 -0.875000 b_A
+-2.666667 -1.333333 -0.875000 b_A
+-0.666667 -1.333333 -0.875000 b_A
+-1.666667 -2.333333 -0.875000 b_A
+-1.333333 -1.666667 -0.375000 b_A
+-2.333333 -1.666667 -1.375000 b_A
+-1.333333 -0.666667 -0.375000 b_A
+-0.333333 -0.666667 -0.375000 b_A
+-1.333333 -0.666667 -1.375000 b_A
+-2.333333 -1.666667 -0.375000 b_A
+-2.333333 -0.666667 -1.375000 b_A
+-3.333333 -1.666667 -1.375000 b_A
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=0.5,0.5_b=1/clusters.out b/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=0.5,0.5_b=1/clusters.out
new file mode 100644
index 0000000..21fb2c3
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=0.5,0.5_b=1/clusters.out
@@ -0,0 +1,132 @@
+6
+3.82000
+2
+0.66667 0.33333 0.50000 0 0
+0.66667 -0.66667 0.50000 0 0
+
+6
+3.82897
+2
+0.66667 0.33333 0.50000 0 0
+0.33333 -0.33333 0.00000 0 0
+
+6
+5.40864
+2
+0.66667 0.33333 0.50000 0 0
+1.33333 -0.33333 0.00000 0 0
+
+2
+6.26000
+2
+0.66667 0.33333 0.50000 0 0
+0.66667 0.33333 -0.50000 0 0
+
+6
+6.61643
+2
+0.66667 0.33333 0.50000 0 0
+1.66667 -0.66667 0.50000 0 0
+
+12
+6.62162
+2
+0.33333 0.66667 1.00000 0 0
+0.66667 2.33333 0.50000 0 0
+
+12
+7.33348
+2
+0.66667 0.33333 0.50000 0 0
+0.66667 -0.66667 -0.50000 0 0
+
+2
+3.82000
+3
+0.66667 0.33333 0.50000 0 0
+0.66667 -0.66667 0.50000 0 0
+1.66667 0.33333 0.50000 0 0
+
+2
+3.82000
+3
+0.66667 0.33333 0.50000 0 0
+1.66667 1.33333 0.50000 0 0
+1.66667 0.33333 0.50000 0 0
+
+6
+3.82897
+3
+0.66667 0.33333 0.50000 0 0
+0.66667 -0.66667 0.50000 0 0
+0.33333 -0.33333 0.00000 0 0
+
+6
+3.82897
+3
+0.66667 0.33333 0.50000 0 0
+0.66667 -0.66667 0.50000 0 0
+0.33333 -0.33333 1.00000 0 0
+
+12
+5.40864
+3
+0.66667 0.33333 0.50000 0 0
+1.66667 0.33333 0.50000 0 0
+1.33333 -0.33333 0.00000 0 0
+
+12
+5.40864
+3
+0.66667 0.33333 0.50000 0 0
+1.66667 0.33333 0.50000 0 0
+1.33333 -0.33333 1.00000 0 0
+
+2
+3.82897
+4
+0.66667 0.33333 0.50000 0 0
+-0.33333 -0.66667 0.50000 0 0
+0.66667 -0.66667 0.50000 0 0
+0.33333 -0.33333 0.00000 0 0
+
+2
+3.82897
+4
+0.66667 0.33333 0.50000 0 0
+-0.33333 -0.66667 0.50000 0 0
+0.66667 -0.66667 0.50000 0 0
+0.33333 -0.33333 1.00000 0 0
+
+6
+5.40864
+4
+0.66667 0.33333 0.50000 0 0
+0.66667 -0.66667 0.50000 0 0
+1.66667 0.33333 0.50000 0 0
+1.33333 -0.33333 0.00000 0 0
+
+6
+5.40864
+4
+0.66667 0.33333 0.50000 0 0
+1.66667 0.33333 0.50000 0 0
+0.33333 -0.33333 0.00000 0 0
+1.33333 -0.33333 0.00000 0 0
+
+12
+5.40864
+4
+0.66667 0.33333 0.50000 0 0
+0.66667 -0.66667 0.50000 0 0
+0.33333 -0.33333 0.00000 0 0
+1.33333 -0.33333 0.00000 0 0
+
+6
+5.40864
+4
+0.66667 0.33333 0.50000 0 0
+0.66667 -0.66667 0.50000 0 0
+1.66667 0.33333 0.50000 0 0
+1.33333 -0.33333 1.00000 0 0
+
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=0.5,0.5_b=1/go b/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=0.5,0.5_b=1/go
new file mode 100644
index 0000000..8f17a33
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=0.5,0.5_b=1/go
@@ -0,0 +1,4 @@
+corrdump -nop -noe -2=7.5 -3=6.15 -4=6.15 -ro -l=rndstr.in  -clus ; getclus
+
+
+
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=0.5,0.5_b=1/job.in b/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=0.5,0.5_b=1/job.in
new file mode 100755
index 0000000..69b022d
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=0.5,0.5_b=1/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=15:00:00
+#SBATCH -p maint-batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=0.5,0.5_b=1/rndstr.in b/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=0.5,0.5_b=1/rndstr.in
new file mode 100644
index 0000000..ea6a30e
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=0.5,0.5_b=1/rndstr.in
@@ -0,0 +1,11 @@
+
+3.82 3.82 6.26 90 90 120
+1 0 0
+0 1 0
+0 0 1
+
+0.333333 0.666667 0 a_A=0.5,a_B=0.5
+0.666667 0.333333 0.5 a_A=0.5,a_B=0.5
+
+0.333333 0.666667 0.125 b_A=1
+0.666667 0.333333 0.625 b_A=1
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=1_b=0.5,0.5/bestcorr.out b/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=1_b=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..1463fdc
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=1_b=0.5,0.5/bestcorr.out
@@ -0,0 +1,20 @@
+2	3.820000	0.000000	0.000000	0.000000
+2	3.828960	0.000000	0.000000	0.000000
+2	5.408608	0.000000	0.000000	0.000000
+2	6.260000	0.000000	0.000000	0.000000
+2	6.616434	0.000000	0.000000	0.000000
+2	6.621589	0.000000	0.000000	0.000000
+2	7.333485	0.000000	0.000000	0.000000
+3	3.820000	0.000000	0.000000	0.000000
+3	3.820000	0.000000	0.000000	0.000000
+3	3.828960	0.000000	0.000000	0.000000
+3	3.828960	0.000000	0.000000	0.000000
+3	5.408608	0.000000	0.000000	0.000000
+3	5.408608	0.000000	0.000000	0.000000
+4	3.828960	0.000000	0.000000	0.000000
+4	3.828960	0.000000	0.000000	0.000000
+4	5.408608	0.000000	0.000000	0.000000
+4	5.408608	0.000000	0.000000	0.000000
+4	5.408608	-0.333333	0.000000	-0.333333
+4	5.408608	0.000000	0.000000	0.000000
+Objective_function= -6.721190
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=1_b=0.5,0.5/bestsqs.out b/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=1_b=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..4264589
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=1_b=0.5,0.5/bestsqs.out
@@ -0,0 +1,38 @@
+3.820000 0.000000 0.000000
+-1.910000 3.308217 0.000000
+0.000000 0.000000 6.260000
+-0.000000 -1.000000 -1.000000
+-2.000000 -2.000000 0.000000
+-2.000000 1.000000 -1.000000
+-1.666667 -1.333333 -0.875000 b_B
+-2.666667 -0.333333 -0.875000 b_B
+-1.666667 -0.333333 -0.875000 b_A
+-0.666667 -0.333333 -0.875000 b_A
+-1.666667 0.666667 -0.875000 b_A
+-2.666667 -1.333333 -0.875000 b_B
+-0.666667 -1.333333 -0.875000 b_A
+-1.666667 -2.333333 -0.875000 b_B
+-1.333333 -1.666667 -0.375000 b_B
+-2.333333 -1.666667 -1.375000 b_A
+-1.333333 -0.666667 -0.375000 b_A
+-0.333333 -0.666667 -0.375000 b_B
+-1.333333 -0.666667 -1.375000 b_A
+-2.333333 -1.666667 -0.375000 b_A
+-2.333333 -0.666667 -1.375000 b_B
+-3.333333 -1.666667 -1.375000 b_B
+-1.666667 -1.333333 -1.000000 a_A
+-2.666667 -0.333333 -1.000000 a_A
+-1.666667 -0.333333 -1.000000 a_A
+-2.666667 -2.333333 -1.000000 a_A
+-3.666667 -1.333333 -1.000000 a_A
+-2.666667 -1.333333 -1.000000 a_A
+-0.666667 -1.333333 -1.000000 a_A
+-1.666667 -2.333333 -1.000000 a_A
+-1.333333 -1.666667 -0.500000 a_A
+-2.333333 -1.666667 -1.500000 a_A
+-1.333333 -0.666667 -0.500000 a_A
+-0.333333 -0.666667 -0.500000 a_A
+-1.333333 -0.666667 -1.500000 a_A
+-2.333333 -1.666667 -0.500000 a_A
+-2.333333 -0.666667 -1.500000 a_A
+-3.333333 -1.666667 -1.500000 a_A
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=1_b=0.5,0.5/clusters.out b/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=1_b=0.5,0.5/clusters.out
new file mode 100644
index 0000000..ee306fb
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=1_b=0.5,0.5/clusters.out
@@ -0,0 +1,132 @@
+6
+3.82000
+2
+0.33333 0.66667 0.12500 0 0
+0.33333 -0.33333 0.12500 0 0
+
+6
+3.82897
+2
+0.33333 0.66667 0.12500 0 0
+0.66667 1.33333 -0.37500 0 0
+
+6
+5.40864
+2
+0.33333 0.66667 0.12500 0 0
+-0.33333 1.33333 -0.37500 0 0
+
+2
+6.26000
+2
+0.66667 0.33333 0.62500 0 0
+0.66667 0.33333 -0.37500 0 0
+
+6
+6.61643
+2
+0.66667 0.33333 0.62500 0 0
+1.66667 -0.66667 0.62500 0 0
+
+12
+6.62162
+2
+0.33333 0.66667 0.12500 0 0
+0.66667 2.33333 -0.37500 0 0
+
+12
+7.33348
+2
+0.66667 0.33333 0.62500 0 0
+1.66667 1.33333 -0.37500 0 0
+
+2
+3.82000
+3
+0.66667 0.33333 0.62500 0 0
+-0.33333 -0.66667 0.62500 0 0
+0.66667 -0.66667 0.62500 0 0
+
+2
+3.82000
+3
+0.66667 0.33333 0.62500 0 0
+1.66667 0.33333 0.62500 0 0
+0.66667 -0.66667 0.62500 0 0
+
+6
+3.82897
+3
+0.33333 0.66667 0.12500 0 0
+0.33333 1.66667 0.12500 0 0
+0.66667 1.33333 -0.37500 0 0
+
+6
+3.82897
+3
+0.66667 0.33333 0.62500 0 0
+0.66667 -0.66667 0.62500 0 0
+0.33333 -0.33333 1.12500 0 0
+
+12
+5.40864
+3
+0.33333 0.66667 0.12500 0 0
+0.33333 1.66667 0.12500 0 0
+-0.33333 1.33333 -0.37500 0 0
+
+12
+5.40864
+3
+0.66667 0.33333 0.62500 0 0
+0.66667 -0.66667 0.62500 0 0
+1.33333 -0.33333 1.12500 0 0
+
+2
+3.82897
+4
+0.33333 0.66667 0.12500 0 0
+1.33333 1.66667 0.12500 0 0
+0.33333 1.66667 0.12500 0 0
+0.66667 1.33333 -0.37500 0 0
+
+2
+3.82897
+4
+0.66667 0.33333 0.62500 0 0
+-0.33333 -0.66667 0.62500 0 0
+0.66667 -0.66667 0.62500 0 0
+0.33333 -0.33333 1.12500 0 0
+
+6
+5.40864
+4
+0.33333 0.66667 0.12500 0 0
+-0.66667 0.66667 0.12500 0 0
+0.33333 1.66667 0.12500 0 0
+-0.33333 1.33333 -0.37500 0 0
+
+12
+5.40864
+4
+0.33333 0.66667 0.12500 0 0
+0.33333 1.66667 0.12500 0 0
+0.66667 1.33333 -0.37500 0 0
+-0.33333 1.33333 -0.37500 0 0
+
+6
+5.40864
+4
+0.33333 0.66667 0.12500 0 0
+-0.66667 0.66667 0.12500 0 0
+0.66667 1.33333 -0.37500 0 0
+-0.33333 1.33333 -0.37500 0 0
+
+6
+5.40864
+4
+0.66667 0.33333 0.62500 0 0
+1.66667 0.33333 0.62500 0 0
+0.66667 -0.66667 0.62500 0 0
+1.33333 -0.33333 1.12500 0 0
+
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=1_b=0.5,0.5/go b/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=1_b=0.5,0.5/go
new file mode 100644
index 0000000..8f17a33
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=1_b=0.5,0.5/go
@@ -0,0 +1,4 @@
+corrdump -nop -noe -2=7.5 -3=6.15 -4=6.15 -ro -l=rndstr.in  -clus ; getclus
+
+
+
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=1_b=0.5,0.5/job.in b/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=1_b=0.5,0.5/job.in
new file mode 100755
index 0000000..69b022d
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=1_b=0.5,0.5/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=15:00:00
+#SBATCH -p maint-batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=1_b=0.5,0.5/rndstr.in b/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=1_b=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..e6aa854
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=1_a=1_b=0.5,0.5/rndstr.in
@@ -0,0 +1,11 @@
+
+3.82 3.82 6.26 90 90 120
+1 0 0
+0 1 0
+0 0 1
+
+0.333333 0.666667 0 a_A=1
+0.666667 0.333333 0.5 a_A=1
+
+0.333333 0.666667 0.125 b_A=0.5,b_B=0.5
+0.666667 0.333333 0.625 b_A=0.5,b_B=0.5
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=0.75,0.25_b=1/bestcorr.out b/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=0.75,0.25_b=1/bestcorr.out
new file mode 100644
index 0000000..13f497d
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=0.75,0.25_b=1/bestcorr.out
@@ -0,0 +1,21 @@
+2	1.000000	0.222222	0.250000	-0.027778
+2	1.002328	0.277778	0.250000	0.027778
+2	1.415853	0.277778	0.250000	0.027778
+2	1.638700	0.166667	0.250000	-0.083333
+2	1.732051	0.277778	0.250000	0.027778
+2	1.733390	0.250000	0.250000	0.000000
+2	1.919723	0.222222	0.250000	-0.027778
+2	2.000000	0.222222	0.250000	-0.027778
+3	1.000000	-0.166667	-0.125000	-0.041667
+3	1.000000	-0.166667	-0.125000	-0.041667
+3	1.002328	-0.166667	-0.125000	-0.041667
+3	1.002328	-0.166667	-0.125000	-0.041667
+3	1.415853	-0.111111	-0.125000	0.013889
+3	1.415853	-0.111111	-0.125000	0.013889
+4	1.002328	0.166667	0.062500	0.104167
+4	1.002328	0.166667	0.062500	0.104167
+4	1.415853	0.055556	0.062500	-0.006944
+4	1.415853	0.111111	0.062500	0.048611
+4	1.415853	0.000000	0.062500	-0.062500
+4	1.415853	0.055556	0.062500	-0.006944
+Objective_function= -17.461932
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=0.75,0.25_b=1/bestsqs.out b/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=0.75,0.25_b=1/bestsqs.out
new file mode 100644
index 0000000..22b375e
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=0.75,0.25_b=1/bestsqs.out
@@ -0,0 +1,54 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.638700
+1.000000 -1.000000 1.000000
+-2.000000 -2.000000 1.000000
+-1.000000 -3.000000 -1.000000
+-1.666667 -3.333333 0.000000 a_A
+-0.666667 -3.333333 0.000000 a_A
+-0.666667 -2.333333 -0.000000 a_A
+-1.666667 -4.333333 1.000000 a_A
+-0.666667 -1.333333 0.000000 a_B
+-1.666667 -3.333333 1.000000 a_A
+-1.666667 -2.333333 1.000000 a_A
+-1.666667 -5.333333 1.000000 a_A
+-0.666667 -3.333333 1.000000 a_A
+-0.666667 -2.333333 1.000000 a_B
+-1.666667 -4.333333 0.000000 a_A
+0.333333 -1.333333 1.000000 a_A
+-1.333333 -3.666667 0.500000 a_B
+-0.333333 -3.666667 0.500000 a_A
+-0.333333 -2.666667 0.500000 a_A
+-2.333333 -3.666667 0.500000 a_A
+-0.333333 -1.666667 0.500000 a_B
+-1.333333 -3.666667 1.500000 a_B
+-1.333333 -2.666667 1.500000 a_A
+-2.333333 -4.666667 0.500000 a_A
+-1.333333 -2.666667 0.500000 a_A
+-1.333333 -1.666667 0.500000 a_B
+-1.333333 -4.666667 0.500000 a_A
+-1.333333 -3.666667 -0.500000 a_A
+-1.666667 -3.333333 0.125000 b_A
+-0.666667 -3.333333 0.125000 b_A
+-0.666667 -2.333333 0.125000 b_A
+-1.666667 -4.333333 1.125000 b_A
+-0.666667 -1.333333 0.125000 b_A
+-1.666667 -3.333333 1.125000 b_A
+-1.666667 -2.333333 1.125000 b_A
+-2.666667 -4.333333 0.125000 b_A
+-0.666667 -3.333333 1.125000 b_A
+-0.666667 -2.333333 1.125000 b_A
+-1.666667 -4.333333 0.125000 b_A
+-0.666667 -4.333333 0.125000 b_A
+-1.333333 -3.666667 0.625000 b_A
+-0.333333 -3.666667 0.625000 b_A
+-0.333333 -2.666667 0.625000 b_A
+-2.333333 -3.666667 0.625000 b_A
+-0.333333 -1.666667 0.625000 b_A
+-1.333333 -3.666667 1.625000 b_A
+-1.333333 -2.666667 1.625000 b_A
+-2.333333 -4.666667 0.625000 b_A
+-1.333333 -2.666667 0.625000 b_A
+-1.333333 -1.666667 0.625000 b_A
+-1.333333 -4.666667 0.625000 b_A
+-1.333333 -3.666667 -0.375000 b_A
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=0.75,0.25_b=1/go b/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=0.75,0.25_b=1/go
new file mode 100644
index 0000000..7a20fb6
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=0.75,0.25_b=1/go
@@ -0,0 +1,4 @@
+corrdump -nop -noe -2=2.0 -3=1.5 -4=1.5 -ro -l=rndstr.in  -clus ; getclus
+
+
+
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=0.75,0.25_b=1/job.in b/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=0.75,0.25_b=1/job.in
new file mode 100755
index 0000000..de18648
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=0.75,0.25_b=1/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=12:00:00
+#SBATCH -p maint-batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -wr=10 -wn=0.5 -wd=2 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=0.75,0.25_b=1/rndstr.in b/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=0.75,0.25_b=1/rndstr.in
new file mode 100644
index 0000000..7318c28
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=0.75,0.25_b=1/rndstr.in
@@ -0,0 +1,11 @@
+
+1 1 1.6387 90 90 120
+1 0 0
+0 1 0
+0 0 1
+
+0.333333 0.666667 0 a_A=0.75,a_B=0.25
+0.666667 0.333333 0.5 a_A=0.75,a_B=0.25
+
+0.333333 0.666667 0.125 b_A=1
+0.666667 0.333333 0.625 b_A=1
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=0.75,0.25_b=1/rndstrgrp.out b/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=0.75,0.25_b=1/rndstrgrp.out
new file mode 100644
index 0000000..5cafcc8
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=0.75,0.25_b=1/rndstrgrp.out
@@ -0,0 +1,12 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.638700
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.333333 0.666667 0.000000 a_A=0.750000,a_B=0.250000
+0.666667 0.333333 0.500000 a_A=0.750000,a_B=0.250000
+
+0.333333 0.666667 0.125000 b_A=1.000000
+0.666667 0.333333 0.625000 b_A=1.000000
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=1_b=0.75,0.25/bestcorr.out b/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=1_b=0.75,0.25/bestcorr.out
new file mode 100644
index 0000000..476c9fb
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=1_b=0.75,0.25/bestcorr.out
@@ -0,0 +1,21 @@
+2	1.000000	0.222222	0.250000	-0.027778
+2	1.002328	0.222222	0.250000	-0.027778
+2	1.415853	0.277778	0.250000	0.027778
+2	1.638700	0.166667	0.250000	-0.083333
+2	1.732051	0.222222	0.250000	-0.027778
+2	1.733390	0.222222	0.250000	-0.027778
+2	1.919723	0.222222	0.250000	-0.027778
+2	2.000000	0.222222	0.250000	-0.027778
+3	1.000000	-0.166667	-0.125000	-0.041667
+3	1.000000	-0.166667	-0.125000	-0.041667
+3	1.002328	-0.055556	-0.125000	0.069444
+3	1.002328	-0.055556	-0.125000	0.069444
+3	1.415853	-0.111111	-0.125000	0.013889
+3	1.415853	-0.111111	-0.125000	0.013889
+4	1.002328	0.000000	0.062500	-0.062500
+4	1.002328	0.000000	0.062500	-0.062500
+4	1.415853	0.055556	0.062500	-0.006944
+4	1.415853	0.000000	0.062500	-0.062500
+4	1.415853	0.055556	0.062500	-0.006944
+4	1.415853	0.055556	0.062500	-0.006944
+Objective_function= -46.209027
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=1_b=0.75,0.25/bestsqs.out b/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=1_b=0.75,0.25/bestsqs.out
new file mode 100644
index 0000000..e92ac37
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=1_b=0.75,0.25/bestsqs.out
@@ -0,0 +1,54 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.638700
+1.000000 -1.000000 1.000000
+-2.000000 -2.000000 1.000000
+-1.000000 -3.000000 -1.000000
+-1.666667 -3.333333 0.125000 b_A
+-0.666667 -3.333333 0.125000 b_A
+-0.666667 -2.333333 0.125000 b_A
+-1.666667 -4.333333 1.125000 b_A
+-0.666667 -1.333333 0.125000 b_B
+-1.666667 -3.333333 1.125000 b_B
+-1.666667 -2.333333 1.125000 b_A
+-2.666667 -4.333333 0.125000 b_A
+-0.666667 -3.333333 1.125000 b_B
+-0.666667 -2.333333 1.125000 b_A
+-1.666667 -4.333333 0.125000 b_B
+-0.666667 -4.333333 0.125000 b_A
+-1.333333 -3.666667 0.625000 b_A
+-0.333333 -3.666667 0.625000 b_A
+-0.333333 -2.666667 0.625000 b_A
+-2.333333 -3.666667 0.625000 b_A
+-0.333333 -1.666667 0.625000 b_A
+-1.333333 -3.666667 1.625000 b_B
+-1.333333 -2.666667 1.625000 b_B
+-2.333333 -4.666667 0.625000 b_A
+-1.333333 -2.666667 0.625000 b_A
+-1.333333 -1.666667 0.625000 b_A
+-1.333333 -4.666667 0.625000 b_A
+-1.333333 -3.666667 -0.375000 b_A
+-1.666667 -3.333333 0.000000 a_A
+-0.666667 -3.333333 0.000000 a_A
+-0.666667 -2.333333 -0.000000 a_A
+-1.666667 -4.333333 1.000000 a_A
+-0.666667 -1.333333 0.000000 a_A
+-1.666667 -3.333333 1.000000 a_A
+-1.666667 -2.333333 1.000000 a_A
+-1.666667 -5.333333 1.000000 a_A
+-0.666667 -3.333333 1.000000 a_A
+-0.666667 -2.333333 1.000000 a_A
+-1.666667 -4.333333 0.000000 a_A
+0.333333 -1.333333 1.000000 a_A
+-1.333333 -3.666667 0.500000 a_A
+-0.333333 -3.666667 0.500000 a_A
+-0.333333 -2.666667 0.500000 a_A
+-2.333333 -3.666667 0.500000 a_A
+-0.333333 -1.666667 0.500000 a_A
+-1.333333 -3.666667 1.500000 a_A
+-1.333333 -2.666667 1.500000 a_A
+-2.333333 -4.666667 0.500000 a_A
+-1.333333 -2.666667 0.500000 a_A
+-1.333333 -1.666667 0.500000 a_A
+-1.333333 -4.666667 0.500000 a_A
+-1.333333 -3.666667 -0.500000 a_A
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=1_b=0.75,0.25/go b/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=1_b=0.75,0.25/go
new file mode 100644
index 0000000..7a20fb6
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=1_b=0.75,0.25/go
@@ -0,0 +1,4 @@
+corrdump -nop -noe -2=2.0 -3=1.5 -4=1.5 -ro -l=rndstr.in  -clus ; getclus
+
+
+
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=1_b=0.75,0.25/job.in b/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=1_b=0.75,0.25/job.in
new file mode 100755
index 0000000..336b5af
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=1_b=0.75,0.25/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=12:00:00
+#SBATCH -p maint-batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J B4_lev2_2
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -wr=20 -wn=0.75 -wd=2 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=1_b=0.75,0.25/rndstr.in b/data/sqsdb/WURTZITE_B4/sqsdb_lev=2_a=1_b=0.75,0.25/rndstr.in
new file mode 100644
index 0000000..e30d4ae
--- /dev/null
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+
+6
+3.89932
+4
+0.66667 0.33333 0.62500 0 0
+0.66667 0.33333 0.50000 0 0
+-0.33333 0.33333 0.50000 0 0
+0.66667 1.33333 0.50000 0 0
+
+6
+3.89932
+4
+0.66667 0.33333 0.62500 0 0
+0.33333 0.66667 1.00000 0 0
+-0.33333 0.33333 0.50000 0 0
+0.66667 1.33333 0.50000 0 0
+
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/go b/data/sqsdb/WURTZITE_B4/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/go
new file mode 100644
index 0000000..95533ba
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/go
@@ -0,0 +1,4 @@
+corrdump -nop -noe -2=6.5 -3=5.15 -4=4.15 -ro -l=rndstr.in  -clus ; getclus
+
+
+
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/job.in b/data/sqsdb/WURTZITE_B4/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/job.in
new file mode 100755
index 0000000..7fd48aa
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=20:00:00
+#SBATCH -p maint-batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/rndstr.in b/data/sqsdb/WURTZITE_B4/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..0e83f68
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=3_a=0.5,0.5_b=0.5,0.5/rndstr.in
@@ -0,0 +1,11 @@
+
+3.82 3.82 6.26 90 90 120
+1 0 0
+0 1 0
+0 0 1
+
+0.333333 0.666667 0 a_A=0.5,a_B=0.5
+0.666667 0.333333 0.5 a_A=0.5,a_B=0.5
+
+0.333333 0.666667 0.125 b_A=0.5,b_B=0.5
+0.666667 0.333333 0.625 b_A=0.5,b_B=0.5
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/bestcorr.out b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/bestcorr.out
new file mode 100644
index 0000000..b551747
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/bestcorr.out
@@ -0,0 +1,21 @@
+2	0.204838	0.000000	-0.000000	0.000000
+2	0.843180	0.000000	-0.000000	0.000000
+2	1.000000	0.222222	0.250000	-0.027778
+2	1.000000	0.000000	0.000000	0.000000
+2	1.002328	0.000000	0.000000	0.000000
+2	1.002328	0.222222	0.250000	-0.027778
+2	1.020764	0.000000	-0.000000	0.000000
+2	1.175707	0.000000	-0.000000	0.000000
+2	1.308026	-0.055556	-0.000000	-0.055556
+2	1.415853	0.222222	0.250000	-0.027778
+2	1.415853	0.000000	0.000000	0.000000
+2	1.433863	0.000000	-0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	-0.166667	-0.125000	-0.041667
+3	1.000000	-0.166667	-0.125000	-0.041667
+3	1.000000	0.055556	-0.000000	0.055556
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+4	1.000000	0.000000	-0.000000	0.000000
+4	1.000000	0.000000	-0.000000	0.000000
+Objective_function= -85.418625
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/bestsqs.out b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/bestsqs.out
new file mode 100644
index 0000000..583a35e
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/bestsqs.out
@@ -0,0 +1,54 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.638700
+0.000000 0.000000 -1.000000
+0.000000 -3.000000 0.000000
+-4.000000 0.000000 0.000000
+-2.666667 -1.333333 -1.000000 a_B
+-1.666667 -1.333333 -1.000000 a_B
+-0.666667 -1.333333 -1.000000 a_A
+-3.666667 -1.333333 -1.000000 a_A
+-2.666667 -0.333333 -1.000000 a_B
+-1.666667 -0.333333 -1.000000 a_B
+-0.666667 -0.333333 -1.000000 a_A
+-3.666667 -0.333333 -1.000000 a_A
+-2.666667 -2.333333 -1.000000 a_B
+-1.666667 -2.333333 -1.000000 a_B
+-0.666667 -2.333333 -1.000000 a_A
+-3.666667 -2.333333 -1.000000 a_A
+-2.333333 -1.666667 -0.500000 a_B
+-1.333333 -1.666667 -0.500000 a_A
+-0.333333 -1.666667 -0.500000 a_B
+-3.333333 -1.666667 -0.500000 a_A
+-2.333333 -0.666667 -0.500000 a_A
+-1.333333 -0.666667 -0.500000 a_B
+-0.333333 -0.666667 -0.500000 a_A
+-3.333333 -0.666667 -0.500000 a_B
+-2.333333 -2.666667 -0.500000 a_A
+-1.333333 -2.666667 -0.500000 a_B
+-0.333333 -2.666667 -0.500000 a_A
+-3.333333 -2.666667 -0.500000 a_B
+-2.666667 -1.333333 -0.875000 b_A
+-1.666667 -1.333333 -0.875000 b_A
+-0.666667 -1.333333 -0.875000 b_A
+-3.666667 -1.333333 -0.875000 b_B
+-2.666667 -0.333333 -0.875000 b_B
+-1.666667 -0.333333 -0.875000 b_A
+-0.666667 -0.333333 -0.875000 b_A
+-3.666667 -0.333333 -0.875000 b_A
+-2.666667 -2.333333 -0.875000 b_B
+-1.666667 -2.333333 -0.875000 b_A
+-0.666667 -2.333333 -0.875000 b_A
+-3.666667 -2.333333 -0.875000 b_B
+-2.333333 -1.666667 -0.375000 b_B
+-1.333333 -1.666667 -0.375000 b_A
+-0.333333 -1.666667 -0.375000 b_A
+-3.333333 -1.666667 -0.375000 b_A
+-2.333333 -0.666667 -0.375000 b_A
+-1.333333 -0.666667 -0.375000 b_A
+-0.333333 -0.666667 -0.375000 b_A
+-3.333333 -0.666667 -0.375000 b_A
+-2.333333 -2.666667 -0.375000 b_A
+-1.333333 -2.666667 -0.375000 b_A
+-0.333333 -2.666667 -0.375000 b_B
+-3.333333 -2.666667 -0.375000 b_A
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/go b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/go
new file mode 100644
index 0000000..7f02544
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/go
@@ -0,0 +1,4 @@
+corrdump -nop -noe -2=1.5 -3=1.0 -4=1.0 -ro -l=rndstr.in  -clus ; getclus
+
+
+
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/job.in b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/job.in
new file mode 100755
index 0000000..ea7758f
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=12:00:00
+#SBATCH -p maint-batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -wr=10 -wn=0.5 -wd=1 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/rndstr.in b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/rndstr.in
new file mode 100644
index 0000000..8a9ac17
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/rndstr.in
@@ -0,0 +1,11 @@
+
+1 1 1.6387 90 90 120
+1 0 0
+0 1 0
+0 0 1
+
+0.333333 0.666667 0 a_A=0.5,a_B=0.5
+0.666667 0.333333 0.5 a_A=0.5,a_B=0.5
+
+0.333333 0.666667 0.125 b_A=0.75,b_B=0.25
+0.666667 0.333333 0.625 b_A=0.75,b_B=0.25
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/rndstrgrp.out b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/rndstrgrp.out
new file mode 100644
index 0000000..48a72f9
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.5,0.5_b=0.75,0.25/rndstrgrp.out
@@ -0,0 +1,12 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.638700
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.333333 0.666667 0.000000 a_A=0.500000,a_B=0.500000
+0.666667 0.333333 0.500000 a_A=0.500000,a_B=0.500000
+
+0.333333 0.666667 0.125000 b_A=0.750000,b_B=0.250000
+0.666667 0.333333 0.625000 b_A=0.750000,b_B=0.250000
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/bestcorr.out b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..a1b4567
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/bestcorr.out
@@ -0,0 +1,21 @@
+2	0.204838	0.000000	-0.000000	0.000000
+2	0.843180	0.000000	-0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.222222	0.250000	-0.027778
+2	1.002328	0.222222	0.250000	-0.027778
+2	1.002328	0.000000	0.000000	0.000000
+2	1.020764	0.000000	-0.000000	0.000000
+2	1.175707	0.000000	-0.000000	0.000000
+2	1.308026	0.000000	-0.000000	0.000000
+2	1.415853	0.000000	0.000000	0.000000
+2	1.415853	0.222222	0.250000	-0.027778
+2	1.433863	0.000000	-0.000000	0.000000
+3	1.000000	0.055556	-0.000000	0.055556
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	-0.166667	-0.125000	-0.041667
+3	1.000000	-0.166667	-0.125000	-0.041667
+4	1.000000	0.000000	-0.000000	0.000000
+4	1.000000	0.000000	-0.000000	0.000000
+Objective_function= -225.774600
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/bestsqs.out b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..a73aa8b
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/bestsqs.out
@@ -0,0 +1,54 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.638700
+-1.000000 1.000000 -1.000000
+1.000000 -1.000000 -1.000000
+-3.000000 -3.000000 0.000000
+-1.666667 -2.333333 -1.000000 a_A
+-2.666667 -1.333333 -1.000000 a_A
+-1.666667 -1.333333 -1.000000 a_A
+-0.666667 -1.333333 -1.000000 a_B
+-1.666667 -0.333333 -1.000000 a_A
+-0.666667 -0.333333 -1.000000 a_A
+-2.666667 -3.333333 -1.000000 a_A
+-3.666667 -2.333333 -1.000000 a_A
+-2.666667 -2.333333 -1.000000 a_B
+-0.666667 -2.333333 -1.000000 a_A
+0.333333 -1.333333 -1.000000 a_A
+-1.666667 -3.333333 -1.000000 a_A
+-2.333333 -1.666667 -1.500000 a_A
+-2.333333 -1.666667 -0.500000 a_A
+-1.333333 -1.666667 -0.500000 a_B
+-1.333333 -0.666667 -1.500000 a_B
+-1.333333 -0.666667 -0.500000 a_A
+-0.333333 -0.666667 -0.500000 a_A
+-3.333333 -2.666667 -1.500000 a_B
+-3.333333 -2.666667 -0.500000 a_A
+-2.333333 -2.666667 -0.500000 a_B
+-1.333333 -1.666667 -1.500000 a_A
+-0.333333 -0.666667 -1.500000 a_A
+-2.333333 -2.666667 -1.500000 a_A
+-1.666667 -2.333333 -0.875000 b_B
+-2.666667 -1.333333 -0.875000 b_B
+-1.666667 -1.333333 -0.875000 b_A
+-0.666667 -1.333333 -0.875000 b_A
+-1.666667 -0.333333 -0.875000 b_A
+-0.666667 -0.333333 -0.875000 b_A
+-2.666667 -3.333333 -0.875000 b_B
+-3.666667 -2.333333 -0.875000 b_B
+-2.666667 -2.333333 -0.875000 b_B
+-0.666667 -2.333333 -0.875000 b_A
+0.333333 -1.333333 -0.875000 b_A
+-1.666667 -3.333333 -0.875000 b_B
+-2.333333 -1.666667 -1.375000 b_B
+-2.333333 -1.666667 -0.375000 b_A
+-1.333333 -1.666667 -0.375000 b_B
+-1.333333 -0.666667 -1.375000 b_B
+-1.333333 -0.666667 -0.375000 b_A
+-0.333333 -0.666667 -0.375000 b_A
+-3.333333 -2.666667 -1.375000 b_A
+-3.333333 -2.666667 -0.375000 b_B
+-2.333333 -2.666667 -0.375000 b_A
+-1.333333 -1.666667 -1.375000 b_A
+-0.333333 -0.666667 -1.375000 b_B
+-2.333333 -2.666667 -1.375000 b_B
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/go b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/go
new file mode 100644
index 0000000..7f02544
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/go
@@ -0,0 +1,4 @@
+corrdump -nop -noe -2=1.5 -3=1.0 -4=1.0 -ro -l=rndstr.in  -clus ; getclus
+
+
+
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/job.in b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/job.in
new file mode 100755
index 0000000..adfd22e
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=12:00:00
+#SBATCH -p maint-batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -wr=20 -wn=0.75 -wd=1 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/rndstr.in b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..699fd74
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/rndstr.in
@@ -0,0 +1,11 @@
+
+1 1 1.6387 90 90 120
+1 0 0
+0 1 0
+0 0 1
+
+0.333333 0.666667 0 a_A=0.75,a_B=0.25
+0.666667 0.333333 0.5 a_A=0.75,a_B=0.25
+
+0.333333 0.666667 0.125 b_A=0.5,b_B=0.5
+0.666667 0.333333 0.625 b_A=0.5,b_B=0.5
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/rndstrgrp.out b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..4ac5663
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,12 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.638700
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.333333 0.666667 0.000000 a_A=0.750000,a_B=0.250000
+0.666667 0.333333 0.500000 a_A=0.750000,a_B=0.250000
+
+0.333333 0.666667 0.125000 b_A=0.500000,b_B=0.500000
+0.666667 0.333333 0.625000 b_A=0.500000,b_B=0.500000
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/bestcorr.out b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/bestcorr.out
new file mode 100644
index 0000000..898b512
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/bestcorr.out
@@ -0,0 +1,21 @@
+2	0.204838	0.166667	0.250000	-0.083333
+2	0.843180	0.277778	0.250000	0.027778
+2	1.000000	0.222222	0.250000	-0.027778
+2	1.000000	0.222222	0.250000	-0.027778
+2	1.002328	0.222222	0.250000	-0.027778
+2	1.002328	0.222222	0.250000	-0.027778
+2	1.020764	0.250000	0.250000	0.000000
+2	1.175707	0.277778	0.250000	0.027778
+2	1.308026	0.277778	0.250000	0.027778
+2	1.415853	0.222222	0.250000	-0.027778
+2	1.415853	0.222222	0.250000	-0.027778
+2	1.433863	0.333333	0.250000	0.083333
+3	1.000000	-0.166667	-0.125000	-0.041667
+3	1.000000	-0.166667	-0.125000	-0.041667
+3	1.000000	-0.166667	-0.125000	-0.041667
+3	1.000000	-0.166667	-0.125000	-0.041667
+3	1.000000	-0.166667	-0.125000	-0.041667
+3	1.000000	-0.166667	-0.125000	-0.041667
+4	1.000000	0.166667	0.062500	0.104167
+4	1.000000	0.166667	0.062500	0.104167
+Objective_function= -17.426334
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/bestsqs.out b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/bestsqs.out
new file mode 100644
index 0000000..5ccf003
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/bestsqs.out
@@ -0,0 +1,54 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.638700
+-3.000000 -2.000000 1.000000
+-1.000000 2.000000 1.000000
+-1.000000 0.000000 -1.000000
+-2.666667 -0.333333 0.000000 a_B
+-1.666667 -0.333333 -0.000000 a_A
+-1.666667 0.666667 0.000000 a_A
+-3.666667 -1.333333 1.000000 a_B
+-3.666667 -1.333333 -0.000000 a_B
+-4.666667 -0.333333 1.000000 a_B
+-3.666667 -0.333333 1.000000 a_A
+-2.666667 -0.333333 1.000000 a_A
+-3.666667 0.666667 1.000000 a_A
+-2.666667 0.666667 1.000000 a_A
+-2.666667 0.666667 0.000000 a_A
+-1.666667 1.666667 1.000000 a_A
+-2.333333 -0.666667 0.500000 a_A
+-2.333333 -0.666667 -0.500000 a_A
+-1.333333 0.333333 0.500000 a_A
+-1.333333 0.333333 -0.500000 a_A
+-3.333333 -1.666667 0.500000 a_A
+-1.333333 1.333333 0.500000 a_A
+-4.333333 -0.666667 0.500000 a_B
+-3.333333 -0.666667 0.500000 a_A
+-3.333333 0.333333 1.500000 a_B
+-3.333333 0.333333 0.500000 a_A
+-2.333333 0.333333 0.500000 a_A
+-2.333333 1.333333 0.500000 a_A
+-2.666667 -0.333333 0.125000 b_A
+-1.666667 -0.333333 0.125000 b_A
+-1.666667 0.666667 0.125000 b_B
+-0.666667 0.666667 0.125000 b_B
+-3.666667 -1.333333 0.125000 b_A
+-1.666667 1.666667 0.125000 b_A
+-3.666667 -0.333333 1.125000 b_A
+-2.666667 -0.333333 1.125000 b_A
+-2.666667 -1.333333 0.125000 b_A
+-2.666667 0.666667 1.125000 b_A
+-2.666667 0.666667 0.125000 b_A
+-0.666667 -0.333333 0.125000 b_A
+-2.333333 -0.666667 0.625000 b_B
+-2.333333 -0.666667 -0.375000 b_A
+-1.333333 0.333333 0.625000 b_B
+-1.333333 0.333333 -0.375000 b_A
+-3.333333 -1.666667 0.625000 b_A
+-1.333333 1.333333 0.625000 b_A
+-4.333333 -0.666667 0.625000 b_A
+-3.333333 -0.666667 0.625000 b_B
+-3.333333 0.333333 1.625000 b_A
+-3.333333 0.333333 0.625000 b_B
+-2.333333 0.333333 0.625000 b_A
+-2.333333 1.333333 0.625000 b_A
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/go b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/go
new file mode 100644
index 0000000..7f02544
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/go
@@ -0,0 +1,4 @@
+corrdump -nop -noe -2=1.5 -3=1.0 -4=1.0 -ro -l=rndstr.in  -clus ; getclus
+
+
+
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/job.in b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/job.in
new file mode 100755
index 0000000..ea7758f
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/job.in
@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --time=12:00:00
+#SBATCH -p maint-batch
+
+#SBATCH --tasks-per-node=8
+#SBATCH -J mcsqs
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -wr=10 -wn=0.5 -wd=1 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/rndstr.in b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/rndstr.in
new file mode 100644
index 0000000..c4edc3c
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/rndstr.in
@@ -0,0 +1,11 @@
+
+1 1 1.6387 90 90 120
+1 0 0
+0 1 0
+0 0 1
+
+0.333333 0.666667 0 a_A=0.75,a_B=0.25
+0.666667 0.333333 0.5 a_A=0.75,a_B=0.25
+
+0.333333 0.666667 0.125 b_A=0.75,b_B=0.25
+0.666667 0.333333 0.625 b_A=0.75,b_B=0.25
diff --git a/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/rndstrgrp.out b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/rndstrgrp.out
new file mode 100644
index 0000000..fe635fa
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsdb_lev=4_a=0.75,0.25_b=0.75,0.25/rndstrgrp.out
@@ -0,0 +1,12 @@
+1.000000 0.000000 0.000000
+-0.500000 0.866025 0.000000
+0.000000 0.000000 1.638700
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.333333 0.666667 0.000000 a_A=0.750000,a_B=0.250000
+0.666667 0.333333 0.500000 a_A=0.750000,a_B=0.250000
+
+0.333333 0.666667 0.125000 b_A=0.750000,b_B=0.250000
+0.666667 0.333333 0.625000 b_A=0.750000,b_B=0.250000
diff --git a/data/sqsdb/WURTZITE_B4/sqsgen.in b/data/sqsdb/WURTZITE_B4/sqsgen.in
new file mode 100644
index 0000000..5273099
--- /dev/null
+++ b/data/sqsdb/WURTZITE_B4/sqsgen.in
@@ -0,0 +1,9 @@
+level=0         a=1  		b=1
+level=1         a=0.5,0.5	b=1
+level=1         a=1  		b=0.5,0.5
+level=2         a=0.75,0.25	b=1
+level=2         a=1  		b=0.75,0.25
+level=3         a=0.5,0.5	b=0.5,0.5
+level=4         a=0.75,0.25	b=0.5,0.5
+level=4         a=0.5,0.5	b=0.75,0.25
+level=4         a=0.75,0.25	b=0.75,0.25
diff --git a/data/sqsdb/ZINCBLENDE_B3/equiv.in b/data/sqsdb/ZINCBLENDE_B3/equiv.in
new file mode 100644
index 0000000..d4eaada
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/equiv.in
@@ -0,0 +1 @@
+a=c
diff --git a/data/sqsdb/ZINCBLENDE_B3/parentlat.in b/data/sqsdb/ZINCBLENDE_B3/parentlat.in
new file mode 100644
index 0000000..d73379c
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/parentlat.in
@@ -0,0 +1 @@
+DIAMOND_A4/sqs_lev=0_c_
diff --git a/data/sqsdb/ZINCBLENDE_B3/rndstr.skel b/data/sqsdb/ZINCBLENDE_B3/rndstr.skel
new file mode 100644
index 0000000..108ad8a
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/rndstr.skel
@@ -0,0 +1,9 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.25 0.25 0.25 c
+
+0 0 0 a
diff --git a/data/sqsdb/ZINCBLENDE_B3/rndstr.skel.sspp b/data/sqsdb/ZINCBLENDE_B3/rndstr.skel.sspp
new file mode 100644
index 0000000..3647002
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/rndstr.skel.sspp
@@ -0,0 +1,9 @@
+#const a=1;
+{a} {a} {a} {90} {90} {90}
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+#const c="c";
+{1/4} {1/4} {1/4} {c}
+#const a="a";
+{0} {0} {0} {a}
diff --git a/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=0_a=1_c=1/bestsqs.out b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=0_a=1_c=1/bestsqs.out
new file mode 100644
index 0000000..2e14064
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=0_a=1_c=1/bestsqs.out
@@ -0,0 +1,8 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+0.250000 0.250000 0.250000 c_A
+0.000000 0.000000 0.000000 a_A
diff --git a/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=0_a=1_c=1/rndstr.in b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=0_a=1_c=1/rndstr.in
new file mode 100644
index 0000000..2c50155
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=0_a=1_c=1/rndstr.in
@@ -0,0 +1,9 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.25 0.25 0.25 c_A=1
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=0.5,0.5_c=1/bestcorr.out b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=0.5,0.5_c=1/bestcorr.out
new file mode 100644
index 0000000..64d8f49
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=0.5,0.5_c=1/bestcorr.out
@@ -0,0 +1,31 @@
+2	0.707107	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.224745	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.581139	0.000000	0.000000	0.000000
+2	1.732051	0.000000	0.000000	0.000000
+2	1.870829	0.000000	0.000000	0.000000
+2	2.000000	-1.000000	0.000000	-1.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.224745	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	1.000000	0.000000	0.000000	0.000000
+4	1.000000	-0.333333	0.000000	-0.333333
+Objective_function= -7.017734
diff --git a/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=0.5,0.5_c=1/bestsqs.out b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=0.5,0.5_c=1/bestsqs.out
new file mode 100644
index 0000000..204d74c
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=0.5,0.5_c=1/bestsqs.out
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+-1.000000 1.000000 2.000000
+-1.000000 2.000000 1.000000
+-2.000000 1.000000 1.000000
+-3.000000 3.000000 3.000000 a_B
+-2.500000 2.000000 2.500000 a_B
+-2.500000 2.500000 2.000000 a_A
+-2.000000 1.500000 1.500000 a_B
+-2.000000 2.000000 2.000000 a_B
+-2.000000 2.500000 2.500000 a_A
+-2.500000 3.000000 2.500000 a_B
+-1.500000 1.500000 2.000000 a_B
+-2.500000 2.500000 3.000000 a_B
+-1.500000 2.000000 1.500000 a_A
+-3.000000 3.500000 3.500000 a_A
+-1.000000 1.000000 1.000000 a_A
+-3.000000 2.500000 2.500000 a_B
+-3.500000 3.500000 3.000000 a_A
+-3.500000 3.000000 3.500000 a_A
+-4.000000 4.000000 4.000000 a_A
+-2.750000 3.250000 3.250000 c_A
+-2.250000 2.250000 2.750000 c_A
+-2.250000 2.750000 2.250000 c_A
+-1.750000 1.750000 1.750000 c_A
+-1.750000 2.250000 2.250000 c_A
+-3.750000 3.750000 3.750000 c_A
+-1.250000 1.250000 1.750000 c_A
+-3.250000 2.750000 3.250000 c_A
+-1.250000 1.750000 1.250000 c_A
+-3.250000 3.250000 2.750000 c_A
+-0.750000 0.750000 0.750000 c_A
+-2.750000 2.250000 2.250000 c_A
+-2.750000 2.750000 2.750000 c_A
+-2.250000 1.750000 2.250000 c_A
+-2.250000 2.250000 1.750000 c_A
+-1.750000 1.250000 1.250000 c_A
diff --git a/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=0.5,0.5_c=1/clusters.out b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=0.5,0.5_c=1/clusters.out
new file mode 100644
index 0000000..6146a68
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=0.5,0.5_c=1/clusters.out
@@ -0,0 +1,206 @@
+6
+0.70711
+2
+1.00000 1.00000 1.00000 0 0
+0.50000 1.00000 0.50000 0 0
+
+3
+1.00000
+2
+1.00000 1.00000 1.00000 0 0
+-0.00000 1.00000 1.00000 0 0
+
+12
+1.22474
+2
+1.00000 1.00000 1.00000 0 0
+-0.00000 0.50000 1.50000 0 0
+
+6
+1.41421
+2
+1.00000 1.00000 1.00000 0 0
+-0.00000 1.00000 2.00000 0 0
+
+12
+1.58114
+2
+1.00000 1.00000 1.00000 0 0
+-0.50000 0.50000 1.00000 0 0
+
+4
+1.73205
+2
+1.00000 1.00000 1.00000 0 0
+-0.00000 -0.00000 2.00000 0 0
+
+24
+1.87083
+2
+1.00000 1.00000 1.00000 0 0
+-0.50000 -0.00000 1.50000 0 0
+
+3
+2.00000
+2
+1.00000 1.00000 1.00000 0 0
+-1.00000 1.00000 1.00000 0 0
+
+4
+0.70711
+3
+1.00000 1.00000 1.00000 0 0
+0.50000 1.00000 0.50000 0 0
+0.50000 0.50000 1.00000 0 0
+
+4
+0.70711
+3
+1.00000 1.00000 1.00000 0 0
+0.50000 1.00000 1.50000 0 0
+0.50000 0.50000 1.00000 0 0
+
+12
+1.00000
+3
+1.00000 1.00000 1.00000 0 0
+0.50000 0.50000 1.00000 0 0
+-0.00000 1.00000 1.00000 0 0
+
+24
+1.22474
+3
+1.00000 1.00000 1.00000 0 0
+0.50000 0.50000 1.00000 0 0
+-0.00000 0.50000 1.50000 0 0
+
+12
+1.22474
+3
+1.00000 1.00000 1.00000 0 0
+0.50000 1.00000 0.50000 0 0
+-0.00000 0.50000 1.50000 0 0
+
+12
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+3
+1.00000 1.00000 1.00000 0 0
+1.00000 0.50000 1.50000 0 0
+-0.00000 0.50000 1.50000 0 0
+
+24
+1.22474
+3
+1.00000 1.00000 1.00000 0 0
+1.00000 -0.00000 1.00000 0 0
+-0.00000 0.50000 1.50000 0 0
+
+8
+1.22474
+3
+1.00000 1.00000 1.00000 0 0
+0.50000 -0.00000 0.50000 0 0
+-0.00000 0.50000 1.50000 0 0
+
+12
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+3
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+-0.00000 0.50000 0.50000 0 0
+
+12
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+3
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+-0.00000 0.50000 0.50000 0 0
+
+24
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+3
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+0.50000 0.50000 1.00000 0 0
+-0.00000 1.00000 2.00000 0 0
+
+24
+1.41421
+3
+1.00000 1.00000 1.00000 0 0
+1.00000 1.50000 1.50000 0 0
+-0.00000 1.00000 2.00000 0 0
+
+6
+1.41421
+3
+1.00000 1.00000 1.00000 0 0
+0.50000 1.00000 1.50000 0 0
+-0.00000 1.00000 2.00000 0 0
+
+12
+1.41421
+3
+1.00000 1.00000 1.00000 0 0
+-0.00000 1.00000 1.00000 0 0
+-0.00000 1.00000 2.00000 0 0
+
+6
+1.41421
+3
+1.00000 1.00000 1.00000 0 0
+0.50000 -0.00000 1.50000 0 0
+-0.00000 1.00000 2.00000 0 0
+
+6
+1.41421
+3
+1.00000 1.00000 1.00000 0 0
+0.50000 2.00000 1.50000 0 0
+-0.00000 1.00000 2.00000 0 0
+
+4
+1.41421
+3
+1.00000 1.00000 1.00000 0 0
+1.00000 -0.00000 2.00000 0 0
+-0.00000 1.00000 2.00000 0 0
+
+4
+1.41421
+3
+1.00000 1.00000 1.00000 0 0
+-0.00000 2.00000 1.00000 0 0
+-0.00000 1.00000 2.00000 0 0
+
+1
+0.70711
+4
+1.00000 1.00000 1.00000 0 0
+1.00000 0.50000 0.50000 0 0
+0.50000 1.00000 0.50000 0 0
+0.50000 0.50000 1.00000 0 0
+
+1
+0.70711
+4
+1.00000 1.00000 1.00000 0 0
+1.00000 0.50000 1.50000 0 0
+0.50000 1.00000 1.50000 0 0
+0.50000 0.50000 1.00000 0 0
+
+12
+1.00000
+4
+1.00000 1.00000 1.00000 0 0
+0.50000 1.00000 0.50000 0 0
+0.50000 0.50000 1.00000 0 0
+-0.00000 1.00000 1.00000 0 0
+
+3
+1.00000
+4
+1.00000 1.00000 1.00000 0 0
+0.50000 1.50000 1.00000 0 0
+0.50000 0.50000 1.00000 0 0
+-0.00000 1.00000 1.00000 0 0
+
diff --git a/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=0.5,0.5_c=1/go b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=0.5,0.5_c=1/go
new file mode 100755
index 0000000..cc09dfa
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=0.5,0.5_c=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2.0 -3=1.5 -4=1 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=0.5,0.5_c=1/job.in b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=0.5,0.5_c=1/job.in
new file mode 100755
index 0000000..55e05d5
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=0.5,0.5_c=1/job.in
@@ -0,0 +1,10 @@
+#!/bin/bash
+#SBATCH --time=2:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J B3_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=0.5,0.5_c=1/rndstr.in b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=0.5,0.5_c=1/rndstr.in
new file mode 100644
index 0000000..9e7658e
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=0.5,0.5_c=1/rndstr.in
@@ -0,0 +1,9 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.25 0.25 0.25 c_A=1
+
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=0.5,0.5_c=1/rndstrgrp.out b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=0.5,0.5_c=1/rndstrgrp.out
new file mode 100644
index 0000000..bc8385c
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=0.5,0.5_c=1/rndstrgrp.out
@@ -0,0 +1,10 @@
+1.000000 0.000000 0.000000
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+0.000000 0.500000 0.500000
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+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
+
+0.250000 0.250000 0.250000 c_A=1.000000
diff --git a/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..64d8f49
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=1_c=0.5,0.5/bestcorr.out
@@ -0,0 +1,31 @@
+2	0.707107	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.224745	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.581139	0.000000	0.000000	0.000000
+2	1.732051	0.000000	0.000000	0.000000
+2	1.870829	0.000000	0.000000	0.000000
+2	2.000000	-1.000000	0.000000	-1.000000
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+4	1.000000	0.000000	0.000000	0.000000
+4	1.000000	-0.333333	0.000000	-0.333333
+Objective_function= -7.017734
diff --git a/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=1_c=0.5,0.5/bestsqs.out b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=1_c=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..284e530
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=1_c=0.5,0.5/bestsqs.out
@@ -0,0 +1,38 @@
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diff --git a/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=1_c=0.5,0.5/clusters.out b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=1_c=0.5,0.5/clusters.out
new file mode 100644
index 0000000..c98cd46
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=1_c=0.5,0.5/clusters.out
@@ -0,0 +1,206 @@
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+
diff --git a/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=1_c=0.5,0.5/go b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=1_c=0.5,0.5/go
new file mode 100755
index 0000000..cc09dfa
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=1_c=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2.0 -3=1.5 -4=1 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=1_c=0.5,0.5/job.in b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=1_c=0.5,0.5/job.in
new file mode 100755
index 0000000..55e05d5
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=1_c=0.5,0.5/job.in
@@ -0,0 +1,10 @@
+#!/bin/bash
+#SBATCH --time=2:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J B3_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=1_c=0.5,0.5/rndstr.in b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=1_c=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..f27116f
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=1_c=0.5,0.5/rndstr.in
@@ -0,0 +1,9 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.25 0.25 0.25 c_A=0.5,c_B=0.5
+
+0 0 0 a_A=1
diff --git a/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=1_c=0.5,0.5/rndstrgrp.out b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=1_c=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..d0220b0
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=1_a=1_c=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,10 @@
+1.000000 0.000000 0.000000
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+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+
+0.250000 0.250000 0.250000 c_A=0.500000,c_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=1.000000
diff --git a/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestcorr.out b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..a635d2a
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestcorr.out
@@ -0,0 +1,58 @@
+2	0.433013	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.829156	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.089725	0.083333	0.000000	0.083333
+2	1.224745	-0.166667	0.000000	-0.166667
+2	1.224745	-0.166667	0.000000	-0.166667
+2	1.299038	-0.250000	0.000000	-0.250000
+2	1.299038	0.000000	0.000000	0.000000
+2	1.414214	0.166667	0.000000	0.166667
+2	1.414214	0.166667	0.000000	0.166667
+2	1.479020	0.000000	0.000000	0.000000
+2	1.581139	-0.166667	0.000000	-0.166667
+2	1.581139	-0.166667	0.000000	-0.166667
+2	1.639360	-0.083333	0.000000	-0.083333
+2	1.732051	0.500000	0.000000	0.500000
+2	1.732051	0.500000	0.000000	0.500000
+2	1.785357	-0.166667	0.000000	-0.166667
+2	1.785357	0.083333	0.000000	0.083333
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
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+3	0.829156	0.000000	0.000000	0.000000
+3	0.829156	0.000000	0.000000	0.000000
+3	0.829156	0.000000	0.000000	0.000000
+3	0.829156	0.000000	0.000000	0.000000
+3	0.829156	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.250000	0.000000	0.250000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	-0.250000	0.000000	-0.250000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.829156	0.083333	0.000000	0.083333
+4	0.829156	-0.083333	0.000000	-0.083333
+4	0.829156	0.166667	0.000000	0.166667
+4	0.829156	0.000000	0.000000	0.000000
+4	0.829156	0.250000	0.000000	0.250000
+4	0.829156	0.000000	0.000000	0.000000
+4	0.829156	0.000000	0.000000	0.000000
+4	0.829156	0.083333	0.000000	0.083333
+4	0.829156	0.083333	0.000000	0.083333
+4	0.829156	-0.083333	0.000000	-0.083333
+4	0.829156	0.000000	0.000000	0.000000
+4	0.829156	-0.250000	0.000000	-0.250000
+4	0.829156	-0.083333	0.000000	-0.083333
+4	0.829156	0.083333	0.000000	0.083333
+Objective_function= -55.848981
diff --git a/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestsqs.out b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..4061e6a
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/bestsqs.out
@@ -0,0 +1,38 @@
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+-1.000000 -1.000000 1.000000
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+-1.250000 -0.750000 -0.250000 c_B
+-1.250000 -1.250000 -0.750000 c_A
+-0.750000 -0.750000 0.250000 c_A
+-0.750000 -1.250000 -0.250000 c_B
+-1.250000 -0.250000 -0.750000 c_B
+-1.250000 -0.750000 -1.250000 c_B
+-0.750000 -0.250000 -0.250000 c_A
+-0.750000 -0.750000 -0.750000 c_A
+-1.250000 0.250000 -1.250000 c_B
+-1.250000 -0.250000 -1.750000 c_A
+-0.750000 0.250000 -0.750000 c_A
+-0.750000 -0.250000 -1.250000 c_B
+-1.250000 -1.250000 0.250000 c_A
+-1.250000 -1.750000 -0.250000 c_A
+-1.750000 -0.250000 -0.250000 c_B
+-1.750000 -0.750000 -0.750000 c_B
+-1.500000 -1.000000 -0.500000 a_A
+-1.500000 -0.500000 0.000000 a_B
+-1.000000 -1.000000 0.000000 a_B
+-1.000000 -1.500000 -0.500000 a_B
+-1.500000 -0.500000 -1.000000 a_B
+-1.500000 0.000000 -0.500000 a_B
+-1.000000 -0.500000 -0.500000 a_A
+-1.000000 -1.000000 -1.000000 a_B
+-0.500000 -1.000000 -0.500000 a_A
+-0.500000 -0.500000 0.000000 a_B
+-1.000000 0.000000 -1.000000 a_A
+-1.000000 -0.500000 -1.500000 a_A
+-0.500000 -0.500000 -1.000000 a_A
+-0.500000 0.000000 -0.500000 a_A
+-2.000000 -0.500000 -0.500000 a_A
+-2.000000 -1.000000 -1.000000 a_B
diff --git a/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/clusters.out b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/clusters.out
new file mode 100644
index 0000000..187e001
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/clusters.out
@@ -0,0 +1,398 @@
+4
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+
+6
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+6
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+0.50000 0.50000 1.00000 0 0
+
+12
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diff --git a/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/go b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/go
new file mode 100755
index 0000000..0d3859e
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.8 -3=1 -4=0.9 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/job.in b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/job.in
new file mode 100755
index 0000000..9b2b3ea
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/job.in
@@ -0,0 +1,10 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH -J B3_lv2
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstr.in b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..f178a5c
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstr.in
@@ -0,0 +1,9 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.25 0.25 0.25 c_A=0.5,c_B=0.5
+
+0 0 0 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstrgrp.out b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..3464890
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,10 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+
+0.250000 0.250000 0.250000 c_A=0.500000,c_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
diff --git a/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/sqsparam.in b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..7831d53
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/sqsdb_lev=2_a=0.5,0.5_c=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+1 5 1 2
diff --git a/data/sqsdb/ZINCBLENDE_B3/sqsgen.in b/data/sqsdb/ZINCBLENDE_B3/sqsgen.in
new file mode 100644
index 0000000..46d1288
--- /dev/null
+++ b/data/sqsdb/ZINCBLENDE_B3/sqsgen.in
@@ -0,0 +1,4 @@
+level=0 a=1         c=1
+level=1 a=0.5,0.5   c=1
+level=1 a=1         c=0.5,0.5
+level=2 a=0.5,0.5   c=0.5,0.5
diff --git a/data/sqsdb/ZINTL_B32/rndstr.skel b/data/sqsdb/ZINTL_B32/rndstr.skel
new file mode 100644
index 0000000..eb2fe1a
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/rndstr.skel
@@ -0,0 +1,11 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.5 0.5 0.5 b
+0.25 0.75 0.25 b
+
+0 0 0 a
+0.75 0.25 0.75 a
diff --git a/data/sqsdb/ZINTL_B32/rndstr.skel.sspp b/data/sqsdb/ZINTL_B32/rndstr.skel.sspp
new file mode 100644
index 0000000..cf51248
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/rndstr.skel.sspp
@@ -0,0 +1,11 @@
+#const a=1;
+{a} {a} {a} {90} {90} {90}
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+#const b="b";
+{1/2} {1/2} {1/2} {b}
+{1/4} {3/4} {1/4} {b}
+#const a="a";
+{0} {0} {0} {a}
+{3/4} {1/4} {3/4} {a}
diff --git a/data/sqsdb/ZINTL_B32/sqsdb_lev=0_a=1_b=1/bestsqs.out b/data/sqsdb/ZINTL_B32/sqsdb_lev=0_a=1_b=1/bestsqs.out
new file mode 100644
index 0000000..edf3eb0
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/sqsdb_lev=0_a=1_b=1/bestsqs.out
@@ -0,0 +1,10 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+0.500000 0.500000 0.500000 b_A
+0.250000 0.750000 0.250000 b_A
+0.000000 0.000000 0.000000 a_A
+0.750000 0.250000 0.750000 a_A
diff --git a/data/sqsdb/ZINTL_B32/sqsdb_lev=0_a=1_b=1/rndstr.in b/data/sqsdb/ZINTL_B32/sqsdb_lev=0_a=1_b=1/rndstr.in
new file mode 100644
index 0000000..5e75a85
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/sqsdb_lev=0_a=1_b=1/rndstr.in
@@ -0,0 +1,11 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.5 0.5 0.5 b_A=1
+0.25 0.75 0.25 b_A=1
+
+0 0 0 a_A=1
+0.75 0.25 0.75 a_A=1
diff --git a/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=0.5,0.5_b=1/bestcorr.out b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=0.5,0.5_b=1/bestcorr.out
new file mode 100644
index 0000000..5026b68
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=0.5,0.5_b=1/bestcorr.out
@@ -0,0 +1,23 @@
+2	0.433013	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.829156	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.089725	-0.166667	0.000000	-0.166667
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.829156	0.000000	0.000000	0.000000
+3	0.829156	0.000000	0.000000	0.000000
+3	0.829156	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.250000	0.000000	0.250000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.829156	-0.083333	0.000000	-0.083333
+4	0.829156	-0.083333	0.000000	-0.083333
+4	0.829156	0.333333	0.000000	0.333333
+4	0.829156	-0.166667	0.000000	-0.166667
+4	0.829156	0.250000	0.000000	0.250000
+4	0.829156	0.000000	0.000000	0.000000
+4	0.829156	0.083333	0.000000	0.083333
+4	0.829156	0.000000	0.000000	0.000000
+Objective_function= -13.995696
diff --git a/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=0.5,0.5_b=1/bestsqs.out b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=0.5,0.5_b=1/bestsqs.out
new file mode 100644
index 0000000..8843337
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=0.5,0.5_b=1/bestsqs.out
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+-0.500000 -0.000000 1.500000
+0.000000 -0.500000 1.500000
+1.500000 1.500000 -1.000000
+0.000000 0.000000 2.000000 a_A
+0.000000 0.000000 1.000000 a_B
+0.500000 0.500000 2.000000 a_A
+1.000000 1.000000 2.000000 a_B
+0.500000 0.500000 1.000000 a_B
+0.500000 0.500000 -0.000000 a_A
+1.000000 1.000000 1.000000 a_A
+1.000000 1.000000 -0.000000 a_A
+-0.250000 -0.250000 2.250000 a_A
+1.250000 1.250000 0.250000 a_B
+0.250000 0.250000 2.250000 a_A
+1.250000 1.250000 -0.750000 a_B
+0.250000 0.250000 1.250000 a_B
+0.250000 0.250000 0.250000 a_B
+0.750000 0.750000 1.250000 a_B
+0.750000 0.750000 0.250000 a_A
+1.000000 1.000000 -0.500000 b_A
+0.500000 0.500000 1.500000 b_A
+0.000000 -0.000000 0.500000 b_A
+0.500000 0.500000 0.500000 b_A
+1.000000 1.000000 1.500000 b_A
+1.000000 1.000000 0.500000 b_A
+0.000000 0.000000 2.500000 b_A
+0.000000 0.000000 1.500000 b_A
+0.750000 0.750000 0.750000 b_A
+0.750000 0.750000 -0.250000 b_A
+-0.250000 -0.250000 1.750000 b_A
+0.250000 0.250000 1.750000 b_A
+1.250000 1.250000 -0.250000 b_A
+0.750000 0.750000 1.750000 b_A
+0.250000 0.250000 0.750000 b_A
+-0.250000 -0.250000 2.750000 b_A
diff --git a/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=0.5,0.5_b=1/clusters.out b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=0.5,0.5_b=1/clusters.out
new file mode 100644
index 0000000..50784ec
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=0.5,0.5_b=1/clusters.out
@@ -0,0 +1,160 @@
+4
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+2
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+
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+-0.50000 -0.50000 0.00000 0 0
+
+12
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diff --git a/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=0.5,0.5_b=1/go b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=0.5,0.5_b=1/go
new file mode 100755
index 0000000..2bc4097
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=0.5,0.5_b=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.2 -3=0.9 -4=0.9 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=0.5,0.5_b=1/job.in b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=0.5,0.5_b=1/job.in
new file mode 100755
index 0000000..6b51d43
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=0.5,0.5_b=1/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J B32_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=0.5,0.5_b=1/rndstr.in b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=0.5,0.5_b=1/rndstr.in
new file mode 100644
index 0000000..09ba766
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=0.5,0.5_b=1/rndstr.in
@@ -0,0 +1,11 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.5 0.5 0.5 b_A=1
+0.25 0.75 0.25 b_A=1
+
+0 0 0 a_A=0.5,a_B=0.5
+0.75 0.25 0.75 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=0.5,0.5_b=1/rndstrgrp.out b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=0.5,0.5_b=1/rndstrgrp.out
new file mode 100644
index 0000000..72af77a
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=0.5,0.5_b=1/rndstrgrp.out
@@ -0,0 +1,12 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
+0.750000 1.250000 0.750000 a_A=0.500000,a_B=0.500000
+
+0.500000 0.500000 0.500000 b_A=1.000000
+0.250000 0.750000 0.250000 b_A=1.000000
diff --git a/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=0.5,0.5_b=1/sqsparam.in b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=0.5,0.5_b=1/sqsparam.in
new file mode 100644
index 0000000..edaa0e6
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=0.5,0.5_b=1/sqsparam.in
@@ -0,0 +1 @@
+1 2 0 2
diff --git a/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=1_b=0.5,0.5/bestcorr.out b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=1_b=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..0b95c5b
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=1_b=0.5,0.5/bestcorr.out
@@ -0,0 +1,23 @@
+2	0.433013	0.000000	0.000000	0.000000
+2	0.707107	-0.166667	0.000000	-0.166667
+2	0.829156	0.000000	0.000000	0.000000
+2	1.000000	0.166667	0.000000	0.166667
+2	1.089725	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.829156	0.000000	0.000000	0.000000
+3	0.829156	0.000000	0.000000	0.000000
+3	0.829156	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.707107	0.000000	0.000000	0.000000
+4	0.829156	0.000000	0.000000	0.000000
+4	0.829156	0.000000	0.000000	0.000000
+4	0.829156	0.000000	0.000000	0.000000
+4	0.829156	0.000000	0.000000	0.000000
+4	0.829156	0.000000	0.000000	0.000000
+4	0.829156	0.000000	0.000000	0.000000
+4	0.829156	0.000000	0.000000	0.000000
+4	0.829156	0.000000	0.000000	0.000000
+Objective_function= Perfect_match
diff --git a/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=1_b=0.5,0.5/bestsqs.out b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=1_b=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..c4fb393
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=1_b=0.5,0.5/bestsqs.out
@@ -0,0 +1,38 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.500000 -0.500000 0.000000
+-1.000000 -1.000000 0.000000
+-0.000000 0.000000 -2.000000
+-0.000000 -0.500000 -2.000000 b_A
+-0.500000 -1.500000 -1.500000 b_B
+-0.000000 -0.500000 -1.000000 b_A
+-0.500000 -1.500000 -0.500000 b_B
+-0.500000 -1.000000 -2.000000 b_A
+-0.000000 -1.000000 -1.500000 b_B
+-0.500000 -1.000000 -1.000000 b_A
+-0.000000 -1.000000 -0.500000 b_B
+-0.250000 -1.250000 -0.250000 b_B
+-0.250000 -0.750000 -1.750000 b_B
+-0.250000 -1.250000 -1.250000 b_A
+-0.250000 -0.750000 -0.750000 b_B
+0.250000 -0.750000 -0.250000 b_A
+-0.750000 -1.250000 -1.750000 b_A
+0.250000 -0.750000 -1.250000 b_B
+-0.750000 -1.250000 -0.750000 b_A
+-0.500000 -1.000000 -0.500000 a_A
+-0.000000 -1.000000 -2.000000 a_A
+-0.500000 -1.000000 -1.500000 a_A
+0.000000 -1.000000 -1.000000 a_A
+0.000000 -0.500000 -0.500000 a_A
+-0.500000 -1.500000 -2.000000 a_A
+0.000000 -0.500000 -1.500000 a_A
+-0.500000 -1.500000 -1.000000 a_A
+0.250000 -0.750000 -1.750000 a_A
+-0.750000 -1.250000 -1.250000 a_A
+0.250000 -0.750000 -0.750000 a_A
+-0.750000 -1.250000 -0.250000 a_A
+-0.250000 -1.250000 -1.750000 a_A
+-0.250000 -0.750000 -1.250000 a_A
+-0.250000 -1.250000 -0.750000 a_A
+-0.250000 -0.750000 -0.250000 a_A
diff --git a/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=1_b=0.5,0.5/clusters.out b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=1_b=0.5,0.5/clusters.out
new file mode 100644
index 0000000..c6762ee
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=1_b=0.5,0.5/clusters.out
@@ -0,0 +1,160 @@
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+
+24
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+24
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+4
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+-0.25000 0.75000 0.75000 0 0
+-0.25000 0.25000 0.25000 0 0
+
diff --git a/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=1_b=0.5,0.5/go b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=1_b=0.5,0.5/go
new file mode 100755
index 0000000..2bc4097
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=1_b=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.2 -3=0.9 -4=0.9 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=1_b=0.5,0.5/job.in b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=1_b=0.5,0.5/job.in
new file mode 100755
index 0000000..6b51d43
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=1_b=0.5,0.5/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J B32_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=1_b=0.5,0.5/rndstr.in b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=1_b=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..2fc31b3
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=1_b=0.5,0.5/rndstr.in
@@ -0,0 +1,11 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.5 0.5 0.5 b_A=0.5,b_B=0.5
+0.25 0.75 0.25 b_A=0.5,b_B=0.5
+
+0 0 0 a_A=1
+0.75 0.25 0.75 a_A=1
diff --git a/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=1_b=0.5,0.5/rndstrgrp.out b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=1_b=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..14ed5db
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=1_b=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,12 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+0.000000 0.500000 0.500000
+0.500000 0.000000 0.500000
+0.500000 0.500000 0.000000
+
+0.500000 0.500000 0.500000 b_A=0.500000,b_B=0.500000
+0.250000 -0.250000 0.250000 b_A=0.500000,b_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=1.000000
+0.750000 0.250000 0.750000 a_A=1.000000
diff --git a/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=1_b=0.5,0.5/sqsparam.in b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=1_b=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..02d74b3
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/sqsdb_lev=1_a=1_b=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+1 10 1 5
diff --git a/data/sqsdb/ZINTL_B32/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/bestcorr.out b/data/sqsdb/ZINTL_B32/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..cc98c6b
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/bestcorr.out
@@ -0,0 +1,64 @@
+2	0.433013	0.000000	0.000000	0.000000
+2	0.433013	0.000000	0.000000	0.000000
+2	0.433013	0.000000	0.000000	0.000000
+2	0.500000	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.829156	0.000000	0.000000	0.000000
+2	0.829156	0.000000	0.000000	0.000000
+2	0.829156	0.000000	0.000000	0.000000
+2	0.866025	-0.500000	0.000000	-0.500000
+2	0.866025	0.500000	0.000000	0.500000
+2	1.000000	-0.666667	0.000000	-0.666667
+2	1.000000	-0.666667	0.000000	-0.666667
+3	0.500000	0.000000	0.000000	0.000000
+3	0.500000	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.829156	0.000000	0.000000	0.000000
+3	0.829156	0.000000	0.000000	0.000000
+3	0.829156	0.000000	0.000000	0.000000
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diff --git a/data/sqsdb/ZINTL_B32/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/bestsqs.out b/data/sqsdb/ZINTL_B32/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..a18e1a5
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/bestsqs.out
@@ -0,0 +1,38 @@
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diff --git a/data/sqsdb/ZINTL_B32/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/clusters.out b/data/sqsdb/ZINTL_B32/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/clusters.out
new file mode 100644
index 0000000..a1acc77
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/clusters.out
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diff --git a/data/sqsdb/ZINTL_B32/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/go b/data/sqsdb/ZINTL_B32/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/go
new file mode 100755
index 0000000..dbdca63
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1 -3=0.83 -4=0.8 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/ZINTL_B32/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/job.in b/data/sqsdb/ZINTL_B32/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/job.in
new file mode 100755
index 0000000..d755506
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J B32_lv2
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=32 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/ZINTL_B32/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/rndstr.in b/data/sqsdb/ZINTL_B32/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..38a70b8
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/rndstr.in
@@ -0,0 +1,11 @@
+
+1 1 1 90 90 90
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
+
+0.5 0.5 0.5 b_A=0.5,b_B=0.5
+0.25 0.75 0.25 b_A=0.5,b_B=0.5
+
+0 0 0 a_A=0.5,a_B=0.5
+0.75 0.25 0.75 a_A=0.5,a_B=0.5
diff --git a/data/sqsdb/ZINTL_B32/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/rndstrgrp.out b/data/sqsdb/ZINTL_B32/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..22928f9
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,12 @@
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+
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+0.250000 -0.250000 0.250000 b_A=0.500000,b_B=0.500000
+
+0.000000 0.000000 0.000000 a_A=0.500000,a_B=0.500000
+0.750000 0.250000 0.750000 a_A=0.500000,a_B=0.500000
diff --git a/data/sqsdb/ZINTL_B32/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/sqsparam.in b/data/sqsdb/ZINTL_B32/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..02d74b3
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/sqsdb_lev=2_a=0.5,0.5_b=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+1 10 1 5
diff --git a/data/sqsdb/ZINTL_B32/sqsgen.in b/data/sqsdb/ZINTL_B32/sqsgen.in
new file mode 100644
index 0000000..08cd589
--- /dev/null
+++ b/data/sqsdb/ZINTL_B32/sqsgen.in
@@ -0,0 +1,4 @@
+level=0 a=1         b=1
+level=1 a=0.5,0.5   b=1
+level=1 a=1         b=0.5,0.5
+level=2 a=0.5,0.5   b=0.5,0.5
diff --git a/data/sqsdb/ZIRCONIA_TET/notes.txt b/data/sqsdb/ZIRCONIA_TET/notes.txt
new file mode 100644
index 0000000..a67fefd
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/notes.txt
@@ -0,0 +1,3 @@
+Set z=1/4. Assume touching spheres of identical atoms.
+    (c/2)^2 = (a/2)^2 + (c/4)^2
+        c/a = sqrt(4/3)
diff --git a/data/sqsdb/ZIRCONIA_TET/rndstr.skel b/data/sqsdb/ZIRCONIA_TET/rndstr.skel
new file mode 100644
index 0000000..1025bc0
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/rndstr.skel
@@ -0,0 +1,13 @@
+
+1 1 1.1547 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0 0.5 0.25 d
+0 0.5 0.75 d
+0.5 0 0.25 d
+0.5 0 -0.25 d
+
+0 0 0.5 b
+0.5 0.5 0 b
diff --git a/data/sqsdb/ZIRCONIA_TET/rndstr.skel.sspp b/data/sqsdb/ZIRCONIA_TET/rndstr.skel.sspp
new file mode 100644
index 0000000..fb0e070
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/rndstr.skel.sspp
@@ -0,0 +1,13 @@
+#const a=1; c=1.1547;
+{a} {a} {c} {90} {90} {90}
+1 0 0
+0 1 0
+0 0 1
+#const z=1/4; d="d";
+{0} {1/2} {z} {d}
+{0} {1/2} {z+1/2} {d}
+{1/2} {0} {-z+1/2} {d}
+{1/2} {0} {-z} {d}
+#const b="b";
+{0} {0} {1/2} {b}
+{1/2} {1/2} {0} {b}
diff --git a/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=0_b=1_d=1/bestsqs.out b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=0_b=1_d=1/bestsqs.out
new file mode 100644
index 0000000..1d7873c
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=0_b=1_d=1/bestsqs.out
@@ -0,0 +1,12 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.154700
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+-0.000000 -0.000000 1.000000
+-0.000000 0.500000 0.250000 d_A
+0.000000 0.500000 0.750000 d_A
+0.500000 -0.000000 0.250000 d_A
+0.500000 0.000000 -0.250000 d_A
+-0.000000 -0.000000 0.500000 b_A
+0.500000 0.500000 0.000000 b_A
diff --git a/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=0_b=1_d=1/rndstr.in b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=0_b=1_d=1/rndstr.in
new file mode 100644
index 0000000..4237866
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=0_b=1_d=1/rndstr.in
@@ -0,0 +1,13 @@
+
+1 1 1.1547 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0 0.5 0.25 d_A=1
+0 0.5 0.75 d_A=1
+0.5 0 0.25 d_A=1
+0.5 0 -0.25 d_A=1
+
+0 0 0.5 b_A=1
+0.5 0.5 0 b_A=1
diff --git a/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=0.5,0.5_d=1/bestcorr.out b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=0.5,0.5_d=1/bestcorr.out
new file mode 100644
index 0000000..e7aa5e5
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=0.5,0.5_d=1/bestcorr.out
@@ -0,0 +1,19 @@
+2	0.912871	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.154700	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+2	1.527525	0.000000	0.000000	0.000000
+2	1.683251	0.000000	0.000000	0.000000
+2	1.825742	0.000000	0.000000	0.000000
+2	1.870828	0.000000	0.000000	0.000000
+2	2.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.154700	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+3	1.414214	0.000000	0.000000	0.000000
+4	1.000000	0.000000	0.000000	0.000000
+4	1.154700	0.000000	0.000000	0.000000
+4	1.414214	0.000000	0.000000	0.000000
+4	1.414214	0.000000	0.000000	0.000000
+4	1.414214	-1.000000	0.000000	-1.000000
+Objective_function= -7.198369
diff --git a/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=0.5,0.5_d=1/bestsqs.out b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=0.5,0.5_d=1/bestsqs.out
new file mode 100644
index 0000000..6c4eb38
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=0.5,0.5_d=1/bestsqs.out
@@ -0,0 +1,54 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.154700
+0.000000 -1.000000 -1.000000
+2.000000 0.000000 0.000000
+-0.000000 -2.000000 2.000000
+2.000000 -1.000000 -0.500000 b_A
+1.000000 -1.000000 -0.500000 b_A
+2.000000 -2.000000 1.500000 b_A
+1.000000 -2.000000 1.500000 b_B
+2.000000 -2.000000 0.500000 b_B
+1.000000 -2.000000 0.500000 b_B
+2.000000 -1.000000 0.500000 b_B
+1.000000 -1.000000 0.500000 b_A
+0.500000 -0.500000 0.000000 b_B
+1.500000 -0.500000 0.000000 b_A
+0.500000 -2.500000 1.000000 b_B
+1.500000 -2.500000 1.000000 b_B
+0.500000 -1.500000 1.000000 b_A
+1.500000 -1.500000 1.000000 b_B
+0.500000 -1.500000 0.000000 b_A
+1.500000 -1.500000 0.000000 b_A
+2.000000 -0.500000 0.250000 d_A
+1.000000 -0.500000 0.250000 d_A
+2.000000 -2.500000 1.250000 d_A
+1.000000 -2.500000 1.250000 d_A
+2.000000 -1.500000 1.250000 d_A
+1.000000 -1.500000 1.250000 d_A
+2.000000 -1.500000 0.250000 d_A
+1.000000 -1.500000 0.250000 d_A
+2.000000 -1.500000 -0.250000 d_A
+1.000000 -1.500000 -0.250000 d_A
+2.000000 -0.500000 -0.250000 d_A
+1.000000 -0.500000 -0.250000 d_A
+2.000000 -2.500000 0.750000 d_A
+1.000000 -2.500000 0.750000 d_A
+2.000000 -1.500000 0.750000 d_A
+1.000000 -1.500000 0.750000 d_A
+0.500000 -1.000000 0.250000 d_A
+1.500000 -1.000000 0.250000 d_A
+0.500000 -1.000000 -0.750000 d_A
+1.500000 -1.000000 -0.750000 d_A
+0.500000 -2.000000 1.250000 d_A
+1.500000 -2.000000 1.250000 d_A
+0.500000 -2.000000 0.250000 d_A
+1.500000 -2.000000 0.250000 d_A
+0.500000 -1.000000 -0.250000 d_A
+1.500000 -1.000000 -0.250000 d_A
+0.500000 -2.000000 1.750000 d_A
+1.500000 -2.000000 1.750000 d_A
+0.500000 -2.000000 0.750000 d_A
+1.500000 -2.000000 0.750000 d_A
+0.500000 -1.000000 0.750000 d_A
+1.500000 -1.000000 0.750000 d_A
diff --git a/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=0.5,0.5_d=1/clusters.out b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=0.5,0.5_d=1/clusters.out
new file mode 100644
index 0000000..f9b8878
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=0.5,0.5_d=1/clusters.out
@@ -0,0 +1,122 @@
+8
+0.91287
+2
+1.00000 1.00000 0.50000 0 0
+0.50000 1.50000 1.00000 0 0
+
+4
+1.00000
+2
+0.50000 0.50000 1.00000 0 0
+1.50000 0.50000 1.00000 0 0
+
+2
+1.15470
+2
+0.50000 0.50000 1.00000 0 0
+0.50000 0.50000 0.00000 0 0
+
+4
+1.41421
+2
+0.50000 0.50000 1.00000 0 0
+1.50000 1.50000 1.00000 0 0
+
+8
+1.52752
+2
+0.50000 0.50000 1.00000 0 0
+0.50000 -0.50000 0.00000 0 0
+
+16
+1.68325
+2
+1.00000 1.00000 0.50000 0 0
+2.50000 1.50000 0.00000 0 0
+
+8
+1.82574
+2
+0.50000 0.50000 1.00000 0 0
+-0.50000 1.50000 2.00000 0 0
+
+8
+1.87083
+2
+1.00000 1.00000 0.50000 0 0
+1.50000 1.50000 -1.00000 0 0
+
+4
+2.00000
+2
+0.50000 0.50000 1.00000 0 0
+0.50000 -1.50000 1.00000 0 0
+
+16
+1.00000
+3
+0.50000 0.50000 1.00000 0 0
+1.00000 1.00000 1.50000 0 0
+1.50000 0.50000 1.00000 0 0
+
+8
+1.15470
+3
+0.50000 0.50000 1.00000 0 0
+1.00000 1.00000 0.50000 0 0
+0.50000 0.50000 0.00000 0 0
+
+8
+1.41421
+3
+0.50000 0.50000 1.00000 0 0
+1.00000 1.00000 1.50000 0 0
+1.50000 1.50000 1.00000 0 0
+
+8
+1.41421
+3
+0.50000 0.50000 1.00000 0 0
+1.50000 0.50000 1.00000 0 0
+1.50000 1.50000 1.00000 0 0
+
+4
+1.00000
+4
+0.50000 0.50000 1.00000 0 0
+1.00000 0.00000 1.50000 0 0
+1.00000 1.00000 1.50000 0 0
+1.50000 0.50000 1.00000 0 0
+
+8
+1.15470
+4
+0.50000 0.50000 1.00000 0 0
+1.00000 -0.00000 0.50000 0 0
+1.00000 1.00000 0.50000 0 0
+0.50000 0.50000 0.00000 0 0
+
+4
+1.41421
+4
+0.50000 0.50000 1.00000 0 0
+1.00000 1.00000 0.50000 0 0
+1.00000 1.00000 1.50000 0 0
+1.50000 1.50000 1.00000 0 0
+
+16
+1.41421
+4
+0.50000 0.50000 1.00000 0 0
+1.00000 1.00000 1.50000 0 0
+1.50000 0.50000 1.00000 0 0
+1.50000 1.50000 1.00000 0 0
+
+2
+1.41421
+4
+0.50000 0.50000 1.00000 0 0
+0.50000 1.50000 1.00000 0 0
+1.50000 0.50000 1.00000 0 0
+1.50000 1.50000 1.00000 0 0
+
diff --git a/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=0.5,0.5_d=1/go b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=0.5,0.5_d=1/go
new file mode 100755
index 0000000..dfe5853
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=0.5,0.5_d=1/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=2 -3=1.5 -4=1.5 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=0.5,0.5_d=1/job.in b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=0.5,0.5_d=1/job.in
new file mode 100755
index 0000000..db1fc14
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=0.5,0.5_d=1/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J ZrO2_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=0.5,0.5_d=1/rndstr.in b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=0.5,0.5_d=1/rndstr.in
new file mode 100644
index 0000000..ddaed47
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=0.5,0.5_d=1/rndstr.in
@@ -0,0 +1,13 @@
+
+1 1 1.1547 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0 0.5 0.25 d_A=1
+0 0.5 0.75 d_A=1
+0.5 0 0.25 d_A=1
+0.5 0 -0.25 d_A=1
+
+0 0 0.5 b_A=0.5,b_B=0.5
+0.5 0.5 0 b_A=0.5,b_B=0.5
diff --git a/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=0.5,0.5_d=1/rndstrgrp.out b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=0.5,0.5_d=1/rndstrgrp.out
new file mode 100644
index 0000000..6cf710e
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=0.5,0.5_d=1/rndstrgrp.out
@@ -0,0 +1,14 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.154700
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+-0.000000 1.000000 0.500000 b_A=0.500000,b_B=0.500000
+0.500000 0.500000 0.000000 b_A=0.500000,b_B=0.500000
+
+-0.000000 0.500000 0.250000 d_A=1.000000
+0.000000 0.500000 0.750000 d_A=1.000000
+0.500000 0.000000 0.250000 d_A=1.000000
+0.500000 0.000000 -0.250000 d_A=1.000000
diff --git a/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=1_d=0.5,0.5/bestcorr.out b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=1_d=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..3eb0a64
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=1_d=0.5,0.5/bestcorr.out
@@ -0,0 +1,18 @@
+2	0.577350	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.912871	0.000000	0.000000	0.000000
+2	1.000000	0.000000	0.000000	0.000000
+2	1.154700	0.000000	0.000000	0.000000
+2	1.154700	0.000000	0.000000	0.000000
+2	1.154700	0.000000	0.000000	0.000000
+2	1.354006	0.000000	0.000000	0.000000
+2	1.414214	0.000000	0.000000	0.000000
+3	0.912871	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+3	1.000000	0.000000	0.000000	0.000000
+4	0.912871	0.000000	0.000000	0.000000
+4	1.000000	0.000000	0.000000	0.000000
+4	1.000000	-0.500000	0.000000	-0.500000
+4	1.000000	-0.500000	0.000000	-0.500000
+Objective_function= -7.830261
diff --git a/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=1_d=0.5,0.5/bestsqs.out b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=1_d=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..cf8c7c4
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=1_d=0.5,0.5/bestsqs.out
@@ -0,0 +1,54 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.154700
+0.000000 -2.000000 0.000000
+-2.000000 0.000000 0.000000
+0.000000 0.000000 -2.000000
+-1.000000 -0.500000 -0.750000 d_B
+-2.000000 -0.500000 -0.750000 d_A
+-1.000000 -1.500000 -0.750000 d_A
+-2.000000 -1.500000 -0.750000 d_B
+-1.000000 -0.500000 -1.750000 d_B
+-2.000000 -0.500000 -1.750000 d_A
+-1.000000 -1.500000 -1.750000 d_A
+-2.000000 -1.500000 -1.750000 d_B
+-1.500000 -1.000000 -0.750000 d_B
+-0.500000 -1.000000 -0.750000 d_B
+-1.500000 -2.000000 -0.750000 d_A
+-0.500000 -2.000000 -0.750000 d_A
+-1.500000 -1.000000 -1.750000 d_A
+-0.500000 -1.000000 -1.750000 d_B
+-1.500000 -2.000000 -1.750000 d_A
+-0.500000 -2.000000 -1.750000 d_B
+-1.000000 -1.500000 -0.250000 d_B
+-2.000000 -1.500000 -0.250000 d_B
+-1.000000 -0.500000 -0.250000 d_A
+-2.000000 -0.500000 -0.250000 d_A
+-1.000000 -1.500000 -1.250000 d_A
+-2.000000 -1.500000 -1.250000 d_B
+-1.000000 -0.500000 -1.250000 d_A
+-2.000000 -0.500000 -1.250000 d_B
+-0.500000 -1.000000 -0.250000 d_A
+-1.500000 -1.000000 -0.250000 d_A
+-0.500000 -2.000000 -0.250000 d_A
+-1.500000 -2.000000 -0.250000 d_A
+-0.500000 -1.000000 -1.250000 d_B
+-1.500000 -1.000000 -1.250000 d_B
+-0.500000 -2.000000 -1.250000 d_B
+-1.500000 -2.000000 -1.250000 d_B
+-1.000000 -1.000000 -0.500000 b_A
+-2.000000 -1.000000 -0.500000 b_A
+-1.000000 -2.000000 -0.500000 b_A
+-2.000000 -2.000000 -0.500000 b_A
+-1.000000 -1.000000 -1.500000 b_A
+-2.000000 -1.000000 -1.500000 b_A
+-1.000000 -2.000000 -1.500000 b_A
+-2.000000 -2.000000 -1.500000 b_A
+-0.500000 -0.500000 -1.000000 b_A
+-1.500000 -0.500000 -1.000000 b_A
+-0.500000 -1.500000 -1.000000 b_A
+-1.500000 -1.500000 -1.000000 b_A
+-0.500000 -0.500000 -2.000000 b_A
+-1.500000 -0.500000 -2.000000 b_A
+-0.500000 -1.500000 -2.000000 b_A
+-1.500000 -1.500000 -2.000000 b_A
diff --git a/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=1_d=0.5,0.5/clusters.out b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=1_d=0.5,0.5/clusters.out
new file mode 100644
index 0000000..ffab64b
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=1_d=0.5,0.5/clusters.out
@@ -0,0 +1,114 @@
+4
+0.57735
+2
+0.50000 1.00000 0.25000 0 0
+0.50000 1.00000 0.75000 0 0
+
+8
+0.70711
+2
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+1.00000 1.50000 0.75000 0 0
+
+16
+0.91287
+2
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+
+8
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+2
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+
+4
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+2
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+
+8
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+8
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+
+16
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+8
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+32
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+1.00000 1.50000 1.25000 0 0
+1.00000 0.50000 1.25000 0 0
+1.50000 1.00000 0.75000 0 0
+
diff --git a/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=1_d=0.5,0.5/go b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=1_d=0.5,0.5/go
new file mode 100755
index 0000000..a6845f3
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=1_d=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.5 -3=1 -4=1 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=1_d=0.5,0.5/job.in b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=1_d=0.5,0.5/job.in
new file mode 100755
index 0000000..db1fc14
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=1_d=0.5,0.5/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J ZrO2_lv1
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=1_d=0.5,0.5/rndstr.in b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=1_d=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..af3e68a
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=1_d=0.5,0.5/rndstr.in
@@ -0,0 +1,13 @@
+
+1 1 1.1547 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0 0.5 0.25 d_A=0.5,d_B=0.5
+0 0.5 0.75 d_A=0.5,d_B=0.5
+0.5 0 0.25 d_A=0.5,d_B=0.5
+0.5 0 -0.25 d_A=0.5,d_B=0.5
+
+0 0 0.5 b_A=1
+0.5 0.5 0 b_A=1
diff --git a/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=1_d=0.5,0.5/rndstrgrp.out b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=1_d=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..8978f83
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=1_b=1_d=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,14 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.154700
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.000000 0.500000 0.250000 d_A=0.500000,d_B=0.500000
+-0.500000 -0.000000 0.250000 d_A=0.500000,d_B=0.500000
+-0.000000 -0.500000 0.750000 d_A=0.500000,d_B=0.500000
+0.500000 0.000000 0.750000 d_A=0.500000,d_B=0.500000
+
+0.000000 0.000000 0.500000 b_A=1.000000
+0.500000 0.500000 0.000000 b_A=1.000000
diff --git a/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=2_b=0.5,0.5_d=0.5,0.5/bestcorr.out b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=2_b=0.5,0.5_d=0.5,0.5/bestcorr.out
new file mode 100644
index 0000000..7f12ebd
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=2_b=0.5,0.5_d=0.5,0.5/bestcorr.out
@@ -0,0 +1,23 @@
+2	0.577350	0.000000	0.000000	0.000000
+2	0.577350	0.000000	0.000000	0.000000
+2	0.707107	0.000000	0.000000	0.000000
+2	0.912871	0.000000	0.000000	0.000000
+2	0.912871	0.000000	0.000000	0.000000
+2	1.000000	-0.062500	0.000000	-0.062500
+2	1.000000	0.000000	0.000000	0.000000
+2	1.000000	-0.250000	0.000000	-0.250000
+2	1.154700	0.000000	0.000000	0.000000
+2	1.154700	0.000000	0.000000	0.000000
+2	1.154700	0.000000	0.000000	0.000000
+2	1.154700	0.000000	0.000000	0.000000
+2	1.154701	0.000000	0.000000	0.000000
+2	1.354006	-0.125000	0.000000	-0.125000
+3	0.577350	0.000000	0.000000	0.000000
+3	0.707107	0.000000	0.000000	0.000000
+3	0.912871	0.000000	0.000000	0.000000
+3	0.912871	0.000000	0.000000	0.000000
+3	0.912871	0.000000	0.000000	0.000000
+4	0.912871	0.000000	0.000000	0.000000
+4	0.912871	0.000000	0.000000	0.000000
+4	0.912871	0.000000	0.000000	0.000000
+Objective_function= -384.459179
diff --git a/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=2_b=0.5,0.5_d=0.5,0.5/bestsqs.out b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=2_b=0.5,0.5_d=0.5,0.5/bestsqs.out
new file mode 100644
index 0000000..ed55c36
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=2_b=0.5,0.5_d=0.5,0.5/bestsqs.out
@@ -0,0 +1,54 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.154700
+-1.000000 -1.000000 0.000000
+1.000000 -1.000000 0.000000
+0.000000 0.000000 4.000000
+0.000000 -0.500000 0.250000 d_B
+-0.000000 -1.500000 0.250000 d_B
+0.000000 -0.500000 1.250000 d_A
+-0.000000 -1.500000 1.250000 d_B
+0.000000 -0.500000 2.250000 d_A
+-0.000000 -1.500000 2.250000 d_B
+0.000000 -0.500000 3.250000 d_A
+-0.000000 -1.500000 3.250000 d_A
+-0.500000 -1.000000 0.250000 d_B
+0.500000 -1.000000 0.250000 d_A
+-0.500000 -1.000000 1.250000 d_A
+0.500000 -1.000000 1.250000 d_A
+-0.500000 -1.000000 2.250000 d_B
+0.500000 -1.000000 2.250000 d_B
+-0.500000 -1.000000 3.250000 d_A
+0.500000 -1.000000 3.250000 d_B
+0.000000 -1.500000 0.750000 d_B
+0.000000 -0.500000 0.750000 d_A
+-0.000000 -1.500000 1.750000 d_B
+0.000000 -0.500000 1.750000 d_B
+-0.000000 -1.500000 2.750000 d_A
+0.000000 -0.500000 2.750000 d_B
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+0.500000 -1.000000 0.750000 d_A
+-0.500000 -1.000000 0.750000 d_B
+0.500000 -1.000000 1.750000 d_A
+-0.500000 -1.000000 1.750000 d_B
+0.500000 -1.000000 2.750000 d_A
+-0.500000 -1.000000 2.750000 d_B
+0.500000 -1.000000 3.750000 d_A
+-0.500000 -1.000000 3.750000 d_A
+0.000000 -1.000000 0.500000 b_B
+0.000000 -2.000000 0.500000 b_B
+0.000000 -1.000000 1.500000 b_A
+0.000000 -2.000000 1.500000 b_A
+0.000000 -1.000000 2.500000 b_B
+0.000000 -2.000000 2.500000 b_B
+0.000000 -1.000000 3.500000 b_A
+0.000000 -2.000000 3.500000 b_B
+-0.500000 -1.500000 4.000000 b_A
+0.500000 -1.500000 4.000000 b_B
+-0.500000 -1.500000 1.000000 b_A
+0.500000 -1.500000 1.000000 b_B
+-0.500000 -1.500000 2.000000 b_A
+0.500000 -1.500000 2.000000 b_A
+-0.500000 -1.500000 3.000000 b_A
+0.500000 -1.500000 3.000000 b_B
diff --git a/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=2_b=0.5,0.5_d=0.5,0.5/clusters.out b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=2_b=0.5,0.5_d=0.5,0.5/clusters.out
new file mode 100644
index 0000000..0745cf2
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=2_b=0.5,0.5_d=0.5,0.5/clusters.out
@@ -0,0 +1,143 @@
+4
+0.57735
+2
+0.50000 1.00000 0.25000 0 0
+0.50000 1.00000 0.75000 0 0
+
+16
+0.57735
+2
+0.50000 0.50000 1.00000 0 0
+0.50000 1.00000 1.25000 0 0
+
+8
+0.70711
+2
+0.50000 1.00000 0.75000 0 0
+1.00000 1.50000 0.75000 0 0
+
+16
+0.91287
+2
+1.00000 0.50000 0.75000 0 0
+0.50000 0.00000 1.25000 0 0
+
+8
+0.91287
+2
+0.50000 0.50000 1.00000 0 0
+1.00000 1.00000 1.50000 0 0
+
+16
+1.00000
+2
+0.50000 1.00000 0.75000 0 0
+0.50000 1.50000 0.00000 0 0
+
+4
+1.00000
+2
+0.50000 0.50000 1.00000 0 0
+1.50000 0.50000 1.00000 0 0
+
+8
+1.00000
+2
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+
+2
+1.15470
+2
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+0.50000 0.50000 0.00000 0 0
+
+4
+1.15470
+2
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+0.50000 1.00000 -0.25000 0 0
+
+8
+1.15470
+2
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+1.00000 -0.50000 -0.25000 0 0
+
+8
+1.15470
+2
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+-0.00000 0.50000 -0.25000 0 0
+
+32
+1.15470
+2
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+0.00000 1.50000 1.25000 0 0
+
+16
+1.35401
+2
+1.00000 0.50000 0.75000 0 0
+1.50000 0.00000 -0.25000 0 0
+
+8
+0.57735
+3
+0.50000 1.00000 0.75000 0 0
+1.00000 1.00000 0.50000 0 0
+0.50000 1.00000 0.25000 0 0
+
+16
+0.70711
+3
+0.50000 1.00000 0.75000 0 0
+1.00000 1.00000 0.50000 0 0
+1.00000 1.50000 0.75000 0 0
+
+32
+0.91287
+3
+1.00000 0.50000 0.75000 0 0
+1.00000 0.50000 1.25000 0 0
+0.50000 0.00000 1.25000 0 0
+
+16
+0.91287
+3
+1.00000 0.50000 0.75000 0 0
+0.50000 0.50000 1.00000 0 0
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+
+16
+0.91287
+3
+0.50000 0.50000 1.00000 0 0
+0.50000 1.00000 1.25000 0 0
+1.00000 1.00000 1.50000 0 0
+
+32
+0.91287
+4
+1.00000 0.50000 0.75000 0 0
+0.50000 0.50000 1.00000 0 0
+1.00000 0.50000 1.25000 0 0
+0.50000 0.00000 1.25000 0 0
+
+8
+0.91287
+4
+1.00000 0.50000 0.75000 0 0
+1.00000 0.50000 1.25000 0 0
+0.50000 -0.00000 0.75000 0 0
+0.50000 0.00000 1.25000 0 0
+
+8
+0.91287
+4
+0.50000 0.50000 1.00000 0 0
+1.00000 0.50000 1.25000 0 0
+0.50000 1.00000 1.25000 0 0
+1.00000 1.00000 1.50000 0 0
+
diff --git a/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=2_b=0.5,0.5_d=0.5,0.5/go b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=2_b=0.5,0.5_d=0.5,0.5/go
new file mode 100755
index 0000000..8cf9033
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=2_b=0.5,0.5_d=0.5,0.5/go
@@ -0,0 +1,3 @@
+#!/bin/bash
+corrdump -nop -noe -2=1.4 -3=0.92 -4=0.92 -ro -l=rndstr.in  -clus
+getclus
diff --git a/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=2_b=0.5,0.5_d=0.5,0.5/job.in b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=2_b=0.5,0.5_d=0.5,0.5/job.in
new file mode 100755
index 0000000..a90a47a
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=2_b=0.5,0.5_d=0.5,0.5/job.in
@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH --time=3:00:00
+#SBATCH --tasks-per-node=8
+#SBATCH --qos=avandewa-condo
+#SBATCH -J ZrO2_lv2
+
+for (( id=0 ; id<8 ; id++ ))
+do
+  mcsqs -n=48 -ip=$id &
+done
+wait
diff --git a/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=2_b=0.5,0.5_d=0.5,0.5/rndstr.in b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=2_b=0.5,0.5_d=0.5,0.5/rndstr.in
new file mode 100644
index 0000000..5e005c7
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=2_b=0.5,0.5_d=0.5,0.5/rndstr.in
@@ -0,0 +1,13 @@
+
+1 1 1.1547 90 90 90
+1 0 0
+0 1 0
+0 0 1
+
+0 0.5 0.25 d_A=0.5,d_B=0.5
+0 0.5 0.75 d_A=0.5,d_B=0.5
+0.5 0 0.25 d_A=0.5,d_B=0.5
+0.5 0 -0.25 d_A=0.5,d_B=0.5
+
+0 0 0.5 b_A=0.5,b_B=0.5
+0.5 0.5 0 b_A=0.5,b_B=0.5
diff --git a/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=2_b=0.5,0.5_d=0.5,0.5/rndstrgrp.out b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=2_b=0.5,0.5_d=0.5,0.5/rndstrgrp.out
new file mode 100644
index 0000000..9f33bb4
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=2_b=0.5,0.5_d=0.5,0.5/rndstrgrp.out
@@ -0,0 +1,14 @@
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.154700
+1.000000 0.000000 0.000000
+0.000000 1.000000 0.000000
+0.000000 0.000000 1.000000
+
+0.000000 0.500000 0.250000 d_A=0.500000,d_B=0.500000
+-0.500000 -0.000000 0.250000 d_A=0.500000,d_B=0.500000
+-0.000000 -0.500000 0.750000 d_A=0.500000,d_B=0.500000
+0.500000 0.000000 0.750000 d_A=0.500000,d_B=0.500000
+
+0.000000 0.000000 0.500000 b_A=0.500000,b_B=0.500000
+0.500000 0.500000 0.000000 b_A=0.500000,b_B=0.500000
diff --git a/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=2_b=0.5,0.5_d=0.5,0.5/sqsparam.in b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=2_b=0.5,0.5_d=0.5,0.5/sqsparam.in
new file mode 100644
index 0000000..c74c870
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/sqsdb_lev=2_b=0.5,0.5_d=0.5,0.5/sqsparam.in
@@ -0,0 +1 @@
+2 10 2 8
diff --git a/data/sqsdb/ZIRCONIA_TET/sqsgen.in b/data/sqsdb/ZIRCONIA_TET/sqsgen.in
new file mode 100644
index 0000000..0f98168
--- /dev/null
+++ b/data/sqsdb/ZIRCONIA_TET/sqsgen.in
@@ -0,0 +1,4 @@
+level=0 b=1         d=1
+level=1 b=0.5,0.5   d=1
+level=1 b=1         d=0.5,0.5
+level=2 b=0.5,0.5   d=0.5,0.5
diff --git a/data/str/A15.lat b/data/str/A15.lat
new file mode 100644
index 0000000..f0a6b46
--- /dev/null
+++ b/data/str/A15.lat
@@ -0,0 +1,13 @@
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+0    0    0    A
+0.5  0.5  0.5  A
+0.25 0.5  0    B
+0.75 0.5  0    B
+0.75 0.5  0    B
+0    0.25 0.5  B
+0    0.75 0.5  B
+0.5  0    0.25 B
+0.5  0    0.75 B
diff --git a/data/str/A3Prime.lat b/data/str/A3Prime.lat
new file mode 100644
index 0000000..559e63e
--- /dev/null
+++ b/data/str/A3Prime.lat
@@ -0,0 +1,8 @@
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+0         0         0    A
+0         0         0.5  A
+0.6666666 0.3333333 0.25 B
+0.3333333 0.6666666 0.75 B
diff --git a/data/str/A9.lat b/data/str/A9.lat
new file mode 100644
index 0000000..e76221a
--- /dev/null
+++ b/data/str/A9.lat
@@ -0,0 +1,8 @@
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+0         0         0.25 A
+0         0         0.75 A
+0.3333333 0.6666666 0.25 B
+0.6666666 0.3333333 0.75 B
diff --git a/data/str/B2.lat b/data/str/B2.lat
new file mode 100644
index 0000000..620bc29
--- /dev/null
+++ b/data/str/B2.lat
@@ -0,0 +1,6 @@
+1 1 1 90 90 90
+1    0    0
+0    1    0
+0    0    1
+0    0    0   A
+0.5  0.5  0.5 B
diff --git a/data/str/B24.lat b/data/str/B24.lat
new file mode 100644
index 0000000..2077259
--- /dev/null
+++ b/data/str/B24.lat
@@ -0,0 +1,6 @@
+1 1 1 90 90 90
+0    0.5  0.5
+0.5  0    0.5
+0.5  0.5  0
+0    0    0   A
+0.5  0.5  -0.5 B
diff --git a/data/str/B3.lat b/data/str/B3.lat
new file mode 100644
index 0000000..a8da9d1
--- /dev/null
+++ b/data/str/B3.lat
@@ -0,0 +1,6 @@
+1 1 1 90 90 90
+0   0.5 0.5
+0.5 0   0.5
+0.5 0.5 0
+0    0    0    A
+0.25 0.25 0.25 B
diff --git a/data/str/B32.lat b/data/str/B32.lat
new file mode 100644
index 0000000..cfebb60
--- /dev/null
+++ b/data/str/B32.lat
@@ -0,0 +1,8 @@
+1 1 1 90 90 90
+0    0.5  0.5
+0.5  0    0.5
+0.5  0.5  0
+ 0.125  0.125  0.125 A
+-0.125 -0.125 -0.125 A
+ 0.375  0.375  0.375 B
+-0.375 -0.375 -0.375 B
diff --git a/data/str/B35.lat b/data/str/B35.lat
new file mode 100644
index 0000000..4b6cf57
--- /dev/null
+++ b/data/str/B35.lat
@@ -0,0 +1,10 @@
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+0         0         0   A
+0.3333333 0.6666666 0.5 A
+0.6666666 0.3333333 0.5 A
+0.5       0         0   B
+0         0.5       0   B
+0.5       0.5       0   B
diff --git a/data/str/B81.lat b/data/str/B81.lat
new file mode 100644
index 0000000..2d72824
--- /dev/null
+++ b/data/str/B81.lat
@@ -0,0 +1,8 @@
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+0         0         0    A
+0         0         0.5  A
+0.3333333 0.6666666 0.25 B
+0.6666666 0.3333333 0.75 B
diff --git a/data/str/B82.lat b/data/str/B82.lat
new file mode 100644
index 0000000..30465f3
--- /dev/null
+++ b/data/str/B82.lat
@@ -0,0 +1,10 @@
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+0         0         0    A
+0         0         0.5  A
+0.3333333 0.6666666 0.25 B
+0.6666666 0.3333333 0.75 B
+0.6666666 0.3333333 0.25 A
+0.3333333 0.6666666 0.75 A
diff --git a/data/str/BaPtSb.lat b/data/str/BaPtSb.lat
new file mode 100644
index 0000000..5934c2a
--- /dev/null
+++ b/data/str/BaPtSb.lat
@@ -0,0 +1,7 @@
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+0         0         0   A
+0.3333333 0.6666666 0.5 B
+0.6666666 0.3333333 0.5 C
diff --git a/data/str/Bh.lat b/data/str/Bh.lat
new file mode 100644
index 0000000..c497a05
--- /dev/null
+++ b/data/str/Bh.lat
@@ -0,0 +1,6 @@
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+0         0         0   A
+0.6666666 0.3333333 0.5 B
diff --git a/data/str/Bk.lat b/data/str/Bk.lat
new file mode 100644
index 0000000..6886a17
--- /dev/null
+++ b/data/str/Bk.lat
@@ -0,0 +1,8 @@
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+0.3333333 0.6666666 0.25 A
+0.6666666 0.3333333 0.75 A
+0.6666666 0.3333333 0.25 B
+0.3333333 0.6666666 0.75 B
diff --git a/data/str/C15.lat b/data/str/C15.lat
new file mode 100644
index 0000000..2023f6e
--- /dev/null
+++ b/data/str/C15.lat
@@ -0,0 +1,10 @@
+1 1 1 90 90 90
+0    0.5  0.5
+0.5  0    0.5
+0.5  0.5  0
+0.125 0.125 0.125 A
+0.875 0.875 0.875 A
+0.5   0.5   0.5   B
+0     0.5   0.5   B
+0.5   0     0.5   B
+0.5   0.5   0     B
diff --git a/data/str/C1b.lat b/data/str/C1b.lat
new file mode 100644
index 0000000..6617f76
--- /dev/null
+++ b/data/str/C1b.lat
@@ -0,0 +1,7 @@
+1 1 1 90 90 90
+0    0.5  0.5
+0.5  0    0.5
+0.5  0.5  0
+0    0    0   A
+-0.5 0.5  0.5 B
+0.25 0.25 0.25 C
diff --git a/data/str/C3.lat b/data/str/C3.lat
new file mode 100644
index 0000000..4eeb39a
--- /dev/null
+++ b/data/str/C3.lat
@@ -0,0 +1,10 @@
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+0    0    0    A
+0    0.5  0.5  A
+0.5  0    0.5  A
+0.5  0.5  0    A
+0.25 0.25 0.25 B
+0.75 0.75 0.75 B
diff --git a/data/str/C32.lat b/data/str/C32.lat
new file mode 100644
index 0000000..380d81f
--- /dev/null
+++ b/data/str/C32.lat
@@ -0,0 +1,7 @@
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+0         0         0   A
+0.3333333 0.6666666 0.5 B
+0.6666666 0.3333333 0.5 B
diff --git a/data/str/C9.lat b/data/str/C9.lat
new file mode 100644
index 0000000..50418f4
--- /dev/null
+++ b/data/str/C9.lat
@@ -0,0 +1,10 @@
+1 1 1 90 90 90
+0   0.5 0.5
+0.5 0   0.5
+0   0.5 0.5
+0.125   0.125  0.125 A
+-0.125 -0.125 -0.125 A
+0       0      0     B
+0.5     0      0     B
+0       0.5    0     B
+0       0      0.5   B
diff --git a/data/str/Ca7Ge.lat b/data/str/Ca7Ge.lat
new file mode 100644
index 0000000..b872d0f
--- /dev/null
+++ b/data/str/Ca7Ge.lat
@@ -0,0 +1,12 @@
+1 1 1 90 90 90
+0    0.5  0.5
+0.5  0    0.5
+0.5  0.5  0
+0    0    0   A
+0.5  0.5  0.5 B
+0.5  0    0   B
+0    0.5  0   B
+0    0    0.5 B
+0   -0.5  0.5 B
+-0.5 0    0.5 B
+-0.5 0.5  0   B
diff --git a/data/str/D03.lat b/data/str/D03.lat
new file mode 100644
index 0000000..b279ce0
--- /dev/null
+++ b/data/str/D03.lat
@@ -0,0 +1,8 @@
+1 1 1 90 90 90
+0    0.5  0.5
+0.5  0    0.5
+0.5  0.5  0
+0    0    0   A
+-0.5 0.5  0.5 A
+-0.25 -0.25 -0.25 B
+0.25 0.25 0.25 B
diff --git a/data/str/D09.lat b/data/str/D09.lat
new file mode 100644
index 0000000..6d9aad0
--- /dev/null
+++ b/data/str/D09.lat
@@ -0,0 +1,8 @@
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+0    0    0   A
+0.5  0    0   B
+0    0.5  0   B
+0    0    0.5 B
diff --git a/data/str/D2d.lat b/data/str/D2d.lat
new file mode 100644
index 0000000..3c87c4c
--- /dev/null
+++ b/data/str/D2d.lat
@@ -0,0 +1,10 @@
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+0         0         0   A
+0.3333333 0.6666666 0   B
+0.6666666 0.3333333 0   B
+0.5       0.5       0   B
+0         0.5       0.5 B
+0.5       0.5       0.5 B
diff --git a/data/str/E21.lat b/data/str/E21.lat
new file mode 100644
index 0000000..4abe2a7
--- /dev/null
+++ b/data/str/E21.lat
@@ -0,0 +1,9 @@
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+0   0   0   A
+0.5 0.5 0.5 B
+0   0.5 0.5 C
+0.5 0   0.5 C
+0.5 0.5 0   C
diff --git a/data/str/L12.lat b/data/str/L12.lat
new file mode 100644
index 0000000..68c1063
--- /dev/null
+++ b/data/str/L12.lat
@@ -0,0 +1,8 @@
+1 1 1 90 90 90
+1    0    0
+0    1    0
+0    0    1
+0    0    0   A
+0    0.5  0.5 B
+0.5  0    0.5 B
+0.5  0.5  0   B
diff --git a/data/str/L21.lat b/data/str/L21.lat
new file mode 100644
index 0000000..24e3f87
--- /dev/null
+++ b/data/str/L21.lat
@@ -0,0 +1,8 @@
+1 1 1 90 90 90
+0    0.5  0.5
+0.5  0    0.5
+0.5  0.5  0
+0    0    0   A
+-0.5 0.5  0.5 B
+-0.25 -0.25 -0.25 C
+0.25 0.25 0.25 C
diff --git a/data/str/La2O3.lat b/data/str/La2O3.lat
new file mode 100644
index 0000000..199c72b
--- /dev/null
+++ b/data/str/La2O3.lat
@@ -0,0 +1,8 @@
+1 1 1 90 90 90
+-0.5  0.5  0.5
+ 0.5 -0.5  0.5
+ 0.5  0.5 -0.5
+0    0    0   A
+0    0.5  0.5 B
+0.5  0    0.5 B
+0.5  0.5  0   B
diff --git a/data/str/Li3N.lat b/data/str/Li3N.lat
new file mode 100644
index 0000000..94b3af5
--- /dev/null
+++ b/data/str/Li3N.lat
@@ -0,0 +1,8 @@
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+0         0         0   A
+0         0         0.5 B
+0.3333333 0.6666666 0   B
+0.6666666 0.3333333 0   B
diff --git a/data/str/NbO.lat b/data/str/NbO.lat
new file mode 100644
index 0000000..7310652
--- /dev/null
+++ b/data/str/NbO.lat
@@ -0,0 +1,10 @@
+1 1 1 90 90 90
+1    0    0
+0    1    0
+0    0    1
+0    0.5  0.5 A
+0.5  0    0.5 A
+0.5  0.5  0   A
+0.5  0    0   B
+0    0.5  0   B
+0    0    0.5 B
diff --git a/data/str/Pt3O4.lat b/data/str/Pt3O4.lat
new file mode 100644
index 0000000..7120c20
--- /dev/null
+++ b/data/str/Pt3O4.lat
@@ -0,0 +1,11 @@
+1 1 1 90 90 90
+-0.5  0.5   0.5
+0.5  -0.5   0.5
+0.5   0.5  -0.5
+0     0.5   0.5  A
+0.5   0     0.5  A
+0.5   0.5   0    A
+0.5   0.5   0.5  B
+0.5   0     0    B
+0     0.5   0    B
+0     0     0.5  B
diff --git a/data/str/README b/data/str/README
new file mode 100644
index 0000000..932aa2e
--- /dev/null
+++ b/data/str/README
@@ -0,0 +1,2 @@
+Thanks to Dongwon Shin at Penn State for converting a large number of common lattices
+found at http://cst-www.nrl.navy.mil/lattice/ into the ATAT format.
diff --git a/data/tmelt.in b/data/tmelt.in
new file mode 100644
index 0000000..57b45d1
--- /dev/null
+++ b/data/tmelt.in
@@ -0,0 +1,101 @@
+Actinium 1323
+Aluminum 933
+Americium 1449
+Antimony 904
+Argon 84
+Arsenic 1090
+Astatine 575
+Barium 1000
+Berkelium 1323
+Beryllium 1560
+Bismuth 544
+Boron 2348
+Bromine 266
+Cadmium 594
+Calcium 1115
+Californium 1173
+Carbon 3823
+Cerium 1071
+Cesium 302
+Chlorine 172
+Chromium 2180
+Cobalt 1768
+Copper 1358
+Curium 1618
+Dysprosium 1685
+Einsteinium 1133
+Erbium 1770
+Europium 1095
+Fermium 1800
+Fluorine 54
+Gadolinium 1586
+Gallium 303
+Germanium 1211
+Gold 1337
+Hafnium 2506
+Holmium 1747
+Hydrogen 14
+Indium 430
+Iodine 387
+Iridium 2739
+Iron 1811
+Krypton 116
+Lanthanum 1193
+Lawrencium 1900
+Lead 601
+Lithium 454
+Lutetium 1936
+Magnesium 923
+Manganese 1519
+Mendelevium 1100
+Mercury 234
+Molybdenum 2896
+Neodymium 1294
+Neon 25
+Neptunium 917
+Nickel 1728
+Niobium 2750
+Nitrogen 63
+Nobelium 1100
+Osmium 3306
+Oxygen 55
+Palladium 1828
+Phosphorus 317
+Platinum 2041
+Plutonium 913
+Polonium 527
+Potassium 337
+Praseodymium 1204
+Promethium 274
+Protactinium 1845
+Radium 973
+Radon 202
+Rhenium 3459
+Rhodium 2237
+Rubidium 312
+Ruthenium 2607
+Samarium 1345
+Scandium 1814
+Selenium 494
+Silicon 1687
+Silver 1235
+Sodium 371
+Strontium 1050
+Sulfur 388
+Tantalum 3290
+Technetium 2430
+Tellurium 723
+Terbium 1629
+Thallium 577
+Thorium 2023
+Thulium 1818
+Tin 505
+Titanium 1941
+Tungsten 3695
+Uranium 1408
+Vanadium 2183
+Xenon 161
+Ytterbium 1092
+Yttrium 1799
+Zinc 693
+Zirconium 2128
diff --git a/data/wurtzite.lat b/data/wurtzite.lat
new file mode 100644
index 0000000..6b7ef88
--- /dev/null
+++ b/data/wurtzite.lat
@@ -0,0 +1,8 @@
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+0.33333333  0.66666667  0.00000000 A
+0.66666667  0.33333333  0.50000000 A
+0.33333333  0.66666667  0.37500000 B
+0.66666667  0.33333333 -0.12500000 B
diff --git a/data/wyckoff/axes_a.txt b/data/wyckoff/axes_a.txt
new file mode 100644
index 0000000..4ba3fd2
--- /dev/null
+++ b/data/wyckoff/axes_a.txt
@@ -0,0 +1,2 @@
+#const a=; b=; c=; alpha=; beta=; gamma=;
+{a} {b} {c} {alpha} {beta} {gamma}
diff --git a/data/wyckoff/axes_c.txt b/data/wyckoff/axes_c.txt
new file mode 100644
index 0000000..e05ed54
--- /dev/null
+++ b/data/wyckoff/axes_c.txt
@@ -0,0 +1,2 @@
+#const a=;
+{a} {a} {a} {90} {90} {90}
diff --git a/data/wyckoff/axes_h.txt b/data/wyckoff/axes_h.txt
new file mode 100644
index 0000000..5629432
--- /dev/null
+++ b/data/wyckoff/axes_h.txt
@@ -0,0 +1,2 @@
+#const a=; c=;
+{a} {a} {c} {90} {90} {120}
diff --git a/data/wyckoff/axes_m.txt b/data/wyckoff/axes_m.txt
new file mode 100644
index 0000000..ebc6e07
--- /dev/null
+++ b/data/wyckoff/axes_m.txt
@@ -0,0 +1,2 @@
+#const a=; b=; c=; beta=;
+{a} {b} {c} {90} {beta} {90}
diff --git a/data/wyckoff/axes_o.txt b/data/wyckoff/axes_o.txt
new file mode 100644
index 0000000..ccc5b2d
--- /dev/null
+++ b/data/wyckoff/axes_o.txt
@@ -0,0 +1,2 @@
+#const a=; b=; c=;
+{a} {b} {c} {90} {90} {90}
diff --git a/data/wyckoff/axes_t.txt b/data/wyckoff/axes_t.txt
new file mode 100644
index 0000000..b406956
--- /dev/null
+++ b/data/wyckoff/axes_t.txt
@@ -0,0 +1,2 @@
+#const a=; c=;
+{a} {a} {c} {90} {90} {90}
diff --git a/data/wyckoff/cell_A.txt b/data/wyckoff/cell_A.txt
new file mode 100644
index 0000000..1649641
--- /dev/null
+++ b/data/wyckoff/cell_A.txt
@@ -0,0 +1,3 @@
+1 0    0
+0 0.5 -0.5
+0 0.5  0.5
diff --git a/data/wyckoff/cell_C.txt b/data/wyckoff/cell_C.txt
new file mode 100644
index 0000000..f649707
--- /dev/null
+++ b/data/wyckoff/cell_C.txt
@@ -0,0 +1,3 @@
+0.5 -0.5 0
+0.5  0.5 0
+0    0   1
diff --git a/data/wyckoff/cell_F.txt b/data/wyckoff/cell_F.txt
new file mode 100644
index 0000000..06fa14d
--- /dev/null
+++ b/data/wyckoff/cell_F.txt
@@ -0,0 +1,3 @@
+0 0.5 0.5
+0.5 0 0.5
+0.5 0.5 0
diff --git a/data/wyckoff/cell_I.txt b/data/wyckoff/cell_I.txt
new file mode 100644
index 0000000..3b0aa4d
--- /dev/null
+++ b/data/wyckoff/cell_I.txt
@@ -0,0 +1,3 @@
+-0.5  0.5  0.5
+ 0.5 -0.5  0.5
+ 0.5  0.5 -0.5
diff --git a/data/wyckoff/cell_P.txt b/data/wyckoff/cell_P.txt
new file mode 100644
index 0000000..87dbd49
--- /dev/null
+++ b/data/wyckoff/cell_P.txt
@@ -0,0 +1,3 @@
+1 0 0
+0 1 0
+0 0 1
diff --git a/data/wyckoff/cell_R.txt b/data/wyckoff/cell_R.txt
new file mode 100644
index 0000000..a655121
--- /dev/null
+++ b/data/wyckoff/cell_R.txt
@@ -0,0 +1,3 @@
+ 0.666667  0.333333 0.333333
+-0.333333  0.333333 0.333333
+-0.333333 -0.666667 0.333333
diff --git a/data/wyckoff/nph-wp-list.txt b/data/wyckoff/nph-wp-list.txt
new file mode 100644
index 0000000..e69de29
diff --git a/data/wyckoff/origin.txt b/data/wyckoff/origin.txt
new file mode 100644
index 0000000..225a601
--- /dev/null
+++ b/data/wyckoff/origin.txt
@@ -0,0 +1,24 @@
+48
+50
+59
+68
+70
+85
+86
+88
+125
+126
+129
+130
+133
+134
+137
+138
+141
+142
+201
+203
+222
+224
+227
+228
diff --git a/data/wyckoff/spcgrp.txt b/data/wyckoff/spcgrp.txt
new file mode 100644
index 0000000..7a4fda5
--- /dev/null
+++ b/data/wyckoff/spcgrp.txt
@@ -0,0 +1,230 @@
+1 P1 a P
+2 P-1 a P
+3 P2 m P
+4 P2_1 m P
+5 C2 m C
+6 Pm m P
+7 Pc m P
+8 Cm m C
+9 Cc m C
+10 P2/m m P
+11 P2_1/m m P
+12 C2/m m C
+13 P2/c m P
+14 P2_1/c m P
+15 C2/c m C
+16 P222 o P
+17 P222_1 o P
+18 P2_12_12 o P
+19 P2_12_12_1 o P
+20 C222_1 o C
+21 C222 o C
+22 F222 o F
+23 I222 o I
+24 I2_12_12_1 o I
+25 Pmm2 o P
+26 Pmc2_1 o P
+27 Pcc2 o P
+28 Pma2 o P
+29 Pca2_1 o P
+30 Pnc2 o P
+31 Pmn2_1 o P
+32 Pba2 o P
+33 Pna2_1 o P
+34 Pnn2 o P
+35 Cmm2 o C
+36 Cmc2_1 o C
+37 Ccc2 o C
+38 Amm2 o A
+39 Aem2 o A
+40 Ama2 o A
+41 Aea2 o A
+42 Fmm2 o F
+43 Fdd2 o F
+44 Imm2 o I
+45 Iba2 o I
+46 Ima2 o I
+47 Pmmm o P
+48 Pnnn o P
+49 Pccm o P
+50 Pban o P
+51 Pmma o P
+52 Pnna o P
+53 Pmna o P
+54 Pcca o P
+55 Pbam o P
+56 Pccn o P
+57 Pbcm o P
+58 Pnnm o P
+59 Pmmn o P
+60 Pbcn o P
+61 Pbca o P
+62 Pnma o P
+63 Cmcm o C
+64 Cmce o C
+65 Cmmm o C
+66 Cccm o C
+67 Cmme o C
+68 Ccce o C
+69 Fmmm o F
+70 Fddd o F
+71 Immm o I
+72 Ibam o I
+73 Ibca o I
+74 Imma o I
+75 P4 t P
+76 P4_1 t P
+77 P4_2 t P
+78 P4_3 t P
+79 I4 t I
+80 I4_1 t I
+81 P-4 t P
+82 I-4 t I
+83 P4/m t P
+84 P4_2/m t P
+85 P4/n t P
+86 P4_2/n t P
+87 I4/m t I
+88 I4_1/a t I
+89 P422 t P
+90 P42_12 t P
+91 P4_122 t P
+92 P4_12_12 t P
+93 P4_222 t P
+94 P4_22_12 t P
+95 P4_322 t P
+96 P4_32_12 t P
+97 I422 t I
+98 I4_122 t I
+99 P4mm t P
+100 P4bm t P
+101 P4_2cm t P
+102 P4_2nm t P
+103 P4cc t P
+104 P4nc t P
+105 P4_2mc t P
+106 P4_2bc t P
+107 I4mm t I
+108 I4cm t I
+109 I4_1md t I
+110 I4_1cd t I
+111 P-42m t P
+112 P-42c t P
+113 P-42_1m t P
+114 P-42_1c t P
+115 P-4m2 t P
+116 P-4c2 t P
+117 P-4b2 t P
+118 P-4n2 t P
+119 I-4m2 t I
+120 I-4c2 t I
+121 I-42m t I
+122 I-42d t I
+123 P4/mmm t P
+124 P4/mcc t P
+125 P4/nbm t P
+126 P4/nnc t P
+127 P4/mbm t P
+128 P4/mnc t P
+129 P4/nmm t P
+130 P4/ncc t P
+131 P4_2/mmc t P
+132 P4_2/mcm t P
+133 P4_2/nbc t P
+134 P4_2/nnm t P
+135 P4_2/mbc t P
+136 P4_2/mnm t P
+137 P4_2/nmc t P
+138 P4_2/ncm t P
+139 I4/mmm t I
+140 I4/mcm t I
+141 I4_1/amd t I
+142 I4_1/acd t I
+143 P3 h P
+144 P3_1 h P
+145 P3_2 h P
+146 R3 h R
+147 P-3 h P
+148 R-3 h R
+149 P312 h P
+150 P321 h P
+151 P3_112 h P
+152 P3_121 h P
+153 P3_212 h P
+154 P3_221 h P
+155 R32 h R
+156 P3m1 h P
+157 P31m h P
+158 P3c1 h P
+159 P31c h P
+160 R3m h R
+161 R3c h R
+162 P-31m h P
+163 P-31c h P
+164 P-3m1 h P
+165 P-3c1 h P
+166 R-3m h R
+167 R-3c h R
+168 P6 h P
+169 P6_1 h P
+170 P6_5 h P
+171 P6_2 h P
+172 P6_4 h P
+173 P6_3 h P
+174 P-6 h P
+175 P6/m h P
+176 P6_3/m h P
+177 P622 h P
+178 P6_122 h P
+179 P6_522 h P
+180 P6_222 h P
+181 P6_422 h P
+182 P6_322 h P
+183 P6mm h P
+184 P6cc h P
+185 P6_3cm h P
+186 P6_3mc h P
+187 P-6m2 h P
+188 P-6c2 h P
+189 P-62m h P
+190 P-62c h P
+191 P6/mmm h P
+192 P6/mcc h P
+193 P6_3/mcm h P
+194 P6_3/mmc h P
+195 P23 c P
+196 F23 c F
+197 I23 c I
+198 P2_13 c P
+199 I2_13 c I
+200 Pm-3 c P
+201 Pn-3 c P
+202 Fm-3 c F
+203 Fd-3 c F
+204 Im-3 c I
+205 Pa-3 c P
+206 Ia-3 c I
+207 P432 c P
+208 P4_232 c P
+209 F432 c F
+210 F4_132 c F
+211 I432 c I
+212 P4_332 c P
+213 P4_132 c P
+214 I4_132 c I
+215 P-43m c P
+216 F-43m c F
+217 I-43m c I
+218 P-43n c P
+219 F-43c c F
+220 I-43d c I
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diff --git a/data/wyckoff/spcgrptab.txt b/data/wyckoff/spcgrptab.txt
new file mode 100644
index 0000000..3e8babd
--- /dev/null
+++ b/data/wyckoff/spcgrptab.txt
@@ -0,0 +1,230 @@
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diff --git a/data/wyckoff/wyckoff1.txt b/data/wyckoff/wyckoff1.txt
new file mode 100644
index 0000000..ba6dbbe
--- /dev/null
+++ b/data/wyckoff/wyckoff1.txt
@@ -0,0 +1 @@
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new file mode 100644
index 0000000..fa6824e
--- /dev/null
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new file mode 100644
index 0000000..83eef69
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diff --git a/data/wyckoff/wyckoff101.txt b/data/wyckoff/wyckoff101.txt
new file mode 100644
index 0000000..415deee
--- /dev/null
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new file mode 100644
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new file mode 100644
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new file mode 100644
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new file mode 100644
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new file mode 100644
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new file mode 100644
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new file mode 100644
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new file mode 100644
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new file mode 100644
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new file mode 100644
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new file mode 100644
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new file mode 100644
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new file mode 100644
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new file mode 100644
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new file mode 100644
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diff --git a/data/wyckoff/wyckoff116.txt b/data/wyckoff/wyckoff116.txt
new file mode 100644
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index 0000000..8730ebf
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diff --git a/data/wyckoff/wyckoff229.txt b/data/wyckoff/wyckoff229.txt
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new file mode 100644
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new file mode 100644
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diff --git a/doc/history.txt b/doc/history.txt
new file mode 100644
index 0000000..93f8ec6
--- /dev/null
+++ b/doc/history.txt
@@ -0,0 +1,34 @@
+1.50:
+	constituent strain
+	allow any structure names
+	allow new structures to be added at all times
+
+1.66:
+	unit cell in 'symmetric' form, ready for ab-initio codes
+	constituent strain fitting code
+	temperature-dependent ECI in Monte Carlo code
+	manual in tex/html
+	reciprocal space Monte-Carlo (BETA)
+	easy-to-configure job control scripts
+
+2.03:
+	vibrational and electronic entropy included.
+
+2.50:
+	mixed canonical/grandcanonical multicomponent monte carlo
+
+2.53:
+	reciprocal space multicomponent monte carlo (for electrostatics)
+
+2.54:
+	automated patching system for c++ language qwirks
+
+2.70:
+	tensorial/generalized cluster expansion (gce utility)
+
+2.71:
+	fixed bug in multisublattice structure enumeration routine
+	(only affects cases where a pure translation maps one sublattice onto another:
+	omits some structures with lattice vector equal to one of the unit cell lattice vectors
+	cluster expansions not affected, but perhaps missed ground states or SQS, but unlikely)
+
diff --git a/doc/manual.dvi b/doc/manual.dvi
new file mode 100644
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diff --git a/doc/references.bib b/doc/references.bib
new file mode 100644
index 0000000..c566883
--- /dev/null
+++ b/doc/references.bib
@@ -0,0 +1,110 @@
+@article{avdw:atat2,
+	author="A. van de Walle",
+	title="{{}}{M}ulticomponent multisublattice alloys, nonconfigurational entropy and other additions to the {A}lloy {T}heoretic {A}utomated {T}oolkit",
+	journal="Calphad",
+	volume=33,
+	pages="266",
+	avdwhtml={Download: \htmladdnormallink{[from eprint archive]}{http://arxiv.org/abs/0906.1608} \htmladdnormallink{[From doi]}{http://dx.doi.org/10.1016/j.calphad.2008.12.005}},
+	year=2009
+}
+
+
+@article{avdw:atat,
+	author="A. van de Walle and M. Asta and G. Ceder",
+	title="{{}}{T}he {A}lloy {T}heoretic {A}utomated {T}oolkit: {A} User Guide",
+	journal="Calphad",
+	volume=26,
+	pages="539",
+	year="2002",
+	avdwhtml={Download: \htmladdnormallink{[from e-print archive]}{http://arxiv.org/abs/cond-mat/0212159} \htmladdnormallink{[from ScienceDirect]}{http://dx.doi.org/10.1016/S0364-5916(02)80006-2}}
+}
+
+@article{avdw:maps,
+	author="A. van de Walle and G. Ceder",
+	title="Automating First-Principles Phase Diagram Calculations",
+	journal="J. Phase Equilib.",
+	volume=23,
+	pages="348",
+	year="2002",
+	avdwhtml={Download: \htmladdnormallink{[from e-print archives]}{http://arXiv.org/abs/cond-mat/0201511} \htmladdnormallink{[PDF 1173 KB]}{papers/jpe_lores.pdf} \htmladdnormallink{[PDF 2701 KB]}{papers/jpe_hires.pdf} \htmladdnormallink{[from DOI]}{http://dx.doi.org/10.1361/105497102770331596} \htmladdnormallink{[paper errata (preprint ok)]}{papers/mapserr.pdf}}
+}
+
+@article{avdw:emc2,
+	author="A. van de Walle and M. Asta",
+	title="Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic properties and phase diagrams",
+	journal="Model. Simul. Mater. Sc.",
+	volume=10,
+	pages="521",
+	year="2002",
+	avdwhtml={Download: \htmladdnormallink{[from e-print archives]}{http://arXiv.org/abs/cond-mat/0201473} \htmladdnormallink{[from MSMSE online]}{http://stacks.iop.org/MSMSE/10/521}}
+}
+
+@article{avdw:mcsqs,
+	title="Efficient stochastic generation of Special Quasirandom Structures",
+	author="A. van de Walle and P. Tiwary and M. M. de Jong and D. L. Olmsted and M. D. Asta and A. Dick and D. Shin and Y. Wang and L.-Q. Chen and Z.-K. Liu",
+	journal="Calphad",
+	volume=42,
+	pages="13",
+	year=2013,
+	avdwhtml={Download: \htmladdnormallink{[From doi]}{http://dx.doi.org/10.1016/j.calphad.2013.06.006}}
+}
+
+@article{avdw:funstab,
+	author="A. van de Walle and Q. Hong and S. Kadkhodaei and R. Sun",
+	title="The free energy of mechanically unstable phases",
+	journal="Nature Commun.",
+	volume="6",
+	pages="7559",
+	year=2015,
+        avdwhtml={Download: \htmladdnormallink{[DOI]}{http://dx.doi.org/10.1038/ncomms8559}}
+}
+
+@article{avdw:jomatat,
+	author="A. van de Walle",
+	title="{{}}{M}ethods for First-Principles Alloy Thermodynamics",
+	journal="JOM - J. Min. Met. Mat. S.",
+	volume="65",
+	pages="1523",
+	year=2013,
+	avdwhtml={Download: \htmladdnormallink{[From doi]}{http://dx.doi.org/10.1007/s11837-013-0764-3}}
+}
+
+@article{avdw:gce,
+	title="A complete representation of structure-property relationships in crystals",
+	author="A. van de Walle",
+	journal="Nat. Mater.",
+	volume=7,
+	pages="455",
+	year="2008",
+	avdwhtml={Download: \htmladdnormallink{[From doi]}{http://dx.doi.org/10.1038/nmat2200} \htmladdnormallink{[Featured on cover]}{http://www.nature.com/nmat/journal/v7/n6/index.html} \htmladdnormallink{[See associated ``News and Views'' piece by Gus Hart]}{http://dx.doi.org/10.1038/nmat2190}}
+}
+
+@article{avdw:smceo2,
+	author="A. van de Walle and D. Ellis",
+	title="First-principles thermodynamics of coherent interfaces in samarium-doped ceria nanoscale superlattices",
+	journal="Phys. Rev. Lett.",
+	volume=98,
+	pages="266101",
+	year="2007",
+	avdwhtml={Download: \htmladdnormallink{[from PRL online]}{http://link.aps.org/abstract/PRL/v98/e266101}}
+}
+
+@article{cockayne:bayes,
+	title="Building effective models from scarce but accurate data: Application to an alloy cluster expansion model",
+	author="E. Cockayne and A. van de Walle",
+	journal="Phys. Rev. B",
+	volume=81,
+	pages="012104",
+	year=2010,
+	avdwhtml={Download: \htmladdnormallink{[from eprint archive]}{http://arxiv.org/abs/0908.0659} \htmladdnormallink{[From doi]}{http://dx.doi.org/10.1103/PhysRevB.81.012104}}
+}
+
+@article{avdw:harm,
+	title="Ab initio calculation of anisotropic interfacial excess free energies",
+	author="A. van de Walle and C. Balaji Gopal and S. Demers and Q. Hong and A. Kowalski and L. Miljacic and G. Pomrehn and P. Tiwary",
+	journal="Phys. Rev. B",
+	volume="89",
+	pages="184101",
+	year=2014,
+        avdwhtml={Download: \htmladdnormallink{[from eprint archive]}{http://arxiv.org/abs/1301.0168} \htmladdnormallink{[From doi]}{http://dx.doi.org/10.1103/PhysRevB.89.184101}}
+}
diff --git a/examples/abinit.wrap b/examples/abinit.wrap
new file mode 100644
index 0000000..50ef97c
--- /dev/null
+++ b/examples/abinit.wrap
@@ -0,0 +1,13 @@
+optcell 1
+kptopt 1
+ionmov 3
+toldfe 1e-7
+tolmxf 1e-6
+nstep 20
+ntime 20
+ecut 8.0
+ecutsm 0.5
+kppra 1000
+subatom s/Ga/ga.13.hgh/g
+subatom s/In/in.13.hgh/g
+subatom s/N/n.5.hgh/g
diff --git a/examples/bcc_lat.in b/examples/bcc_lat.in
new file mode 100644
index 0000000..35c122f
--- /dev/null
+++ b/examples/bcc_lat.in
@@ -0,0 +1,5 @@
+1 1 1 90 90 90
+0.5  0.5  0.5
+0.5 -0.5  0.5
+0.5  0.5 -0.5
+0    0    0   A,B
diff --git a/examples/csvasp.wrap b/examples/csvasp.wrap
new file mode 100644
index 0000000..b05edf5
--- /dev/null
+++ b/examples/csvasp.wrap
@@ -0,0 +1,14 @@
+[INCAR]
+PREC = high
+SIGMA = 0.1
+ISMEAR=-5
+IBRION=-1
+ISIF=2
+
+[KPOINTS]
+KPOINTS file
+0
+Gamma
+11 11 11
+0 0 0
+
diff --git a/examples/cuau.in b/examples/cuau.in
new file mode 100644
index 0000000..e070417
--- /dev/null
+++ b/examples/cuau.in
@@ -0,0 +1,5 @@
+3.8 3.8 3.8 90 90 90
+0   0.5 0.5
+0.5 0   0.5
+0.5 0.5 0
+0 0 0 Cu,Au
diff --git a/examples/cvvasp.wrap b/examples/cvvasp.wrap
new file mode 100644
index 0000000..035cde9
--- /dev/null
+++ b/examples/cvvasp.wrap
@@ -0,0 +1,10 @@
+[INCAR]
+PREC = high
+ISMEAR = 1
+SIGMA = 0.1
+NSW=41
+IBRION = 2
+ISIF = 4
+KPPRA = 1000
+USEPOT = PAWPBE
+DOSTATIC
diff --git a/examples/dir.in b/examples/dir.in
new file mode 100644
index 0000000..890caa1
--- /dev/null
+++ b/examples/dir.in
@@ -0,0 +1,4 @@
+1 0 0
+1 1 0
+1 1 1
+2 0 1
diff --git a/examples/fcc_lat.in b/examples/fcc_lat.in
new file mode 100644
index 0000000..33c5759
--- /dev/null
+++ b/examples/fcc_lat.in
@@ -0,0 +1,5 @@
+1 1 1 90 90 90
+0   0.5 0.5
+0.5 0   0.5
+0.5 0.5 0
+0 0 0 A,B
diff --git a/examples/fvasp.wrap b/examples/fvasp.wrap
new file mode 100644
index 0000000..1cb1e10
--- /dev/null
+++ b/examples/fvasp.wrap
@@ -0,0 +1,9 @@
+[INCAR]
+PREC = high
+ISMEAR = 1
+SIGMA = 0.1
+IBRION=-1
+ISIF=2
+LREAL=AUTO
+KPPRA = 1000
+USEPOT = PAWPBE
diff --git a/examples/hcp_lat.in b/examples/hcp_lat.in
new file mode 100644
index 0000000..ab331b6
--- /dev/null
+++ b/examples/hcp_lat.in
@@ -0,0 +1,6 @@
+1 1 1.63299 90 90 120
+1 0 0
+0 1 0
+0 0 1
+0         0         0   A,B
+0.6666666 0.3333333 0.5 A,B
diff --git a/examples/mc/clusters.out b/examples/mc/clusters.out
new file mode 100644
index 0000000..ed856dc
--- /dev/null
+++ b/examples/mc/clusters.out
@@ -0,0 +1,45 @@
+1
+0.000000
+0
+
+1
+0.000000
+1
+0.000000 0.000000 0.000000
+
+6
+2.687006
+2
+0.000000 0.000000 0.000000
+-0.000000 0.500000 -0.500000
+
+3
+3.800000
+2
+0.000000 0.000000 0.000000
+-1.000000 0.000000 0.000000
+
+12
+4.654031
+2
+0.000000 0.000000 0.000000
+-1.000000 -0.500000 0.500000
+
+6
+5.374012
+2
+0.000000 0.000000 0.000000
+0.000000 -1.000000 1.000000
+
+12
+6.008328
+2
+0.000000 0.000000 0.000000
+-0.500000 -1.500000 0.000000
+
+4
+6.581793
+2
+0.000000 0.000000 0.000000
+-1.000000 -1.000000 1.000000
+
diff --git a/examples/mc/eci.out b/examples/mc/eci.out
new file mode 100644
index 0000000..5573bad
--- /dev/null
+++ b/examples/mc/eci.out
@@ -0,0 +1,8 @@
+0.006143
+-0.018951
+0.011470
+-0.009881
+0.000023
+0.002117
+-0.003311
+-0.002577
diff --git a/examples/mc/emc2.in b/examples/mc/emc2.in
new file mode 100755
index 0000000..be3a3ed
--- /dev/null
+++ b/examples/mc/emc2.in
@@ -0,0 +1,2 @@
+#!/bin/csh
+emc2 -T0=50 -T1=700 -dT=25 -mu0=0.5 -mu1=1.5 -dmu=0.05 -er=40 -gs=0 -o=mc.out -k=8.617e-5 -dx=0.005
diff --git a/examples/mc/gs_str.out b/examples/mc/gs_str.out
new file mode 100644
index 0000000..2efdc8b
--- /dev/null
+++ b/examples/mc/gs_str.out
@@ -0,0 +1,64 @@
+3.800000 0.000000 0.000000
+0.000000 3.800000 0.000000
+0.000000 0.000000 3.800000
+-0.000000 0.500000 -0.500000
+0.000000 -0.500000 -0.500000
+-0.500000 0.000000 0.500000
+-0.500000 -0.000000 -0.500000 Cu
+end
+
+3.800000 0.000000 0.000000
+0.000000 3.800000 0.000000
+0.000000 0.000000 3.800000
+0.000000 1.000000 0.000000
+-0.000000 0.000000 1.000000
+1.000000 0.000000 0.000000
+1.000000 1.000000 1.000000 Au
+1.000000 0.500000 0.500000 Cu
+0.500000 1.000000 0.500000 Cu
+0.500000 0.500000 1.000000 Cu
+end
+
+3.800000 0.000000 0.000000
+0.000000 3.800000 0.000000
+0.000000 0.000000 3.800000
+0.000000 -0.500000 0.500000
+0.000000 0.500000 0.500000
+-1.000000 0.000000 0.000000
+-0.500000 0.000000 0.500000 Au
+-1.000000 0.000000 1.000000 Cu
+end
+
+3.800000 0.000000 0.000000
+0.000000 3.800000 0.000000
+0.000000 0.000000 3.800000
+0.500000 -0.500000 0.000000
+-0.500000 -0.500000 0.000000
+-0.000000 0.500000 -2.500000
+-0.000000 -0.500000 -0.500000 Au
+-0.000000 -0.500000 -2.500000 Au
+0.000000 -0.500000 -1.500000 Au
+0.000000 -0.000000 -1.000000 Cu
+0.000000 -0.000000 -2.000000 Cu
+end
+
+3.800000 0.000000 0.000000
+0.000000 3.800000 0.000000
+0.000000 0.000000 3.800000
+-0.500000 0.500000 0.000000
+-0.500000 -0.500000 0.000000
+0.500000 0.000000 1.500000
+-0.500000 0.000000 0.500000 Au
+0.000000 0.000000 1.000000 Au
+-0.500000 0.000000 1.500000 Cu
+end
+
+3.800000 0.000000 0.000000
+0.000000 3.800000 0.000000
+0.000000 0.000000 3.800000
+-0.000000 0.500000 -0.500000
+0.000000 -0.500000 -0.500000
+-0.500000 0.000000 0.500000
+-0.500000 -0.000000 -0.500000 Au
+end
+
diff --git a/examples/mc/lat.in b/examples/mc/lat.in
new file mode 100644
index 0000000..e070417
--- /dev/null
+++ b/examples/mc/lat.in
@@ -0,0 +1,5 @@
+3.8 3.8 3.8 90 90 90
+0   0.5 0.5
+0.5 0   0.5
+0.5 0.5 0
+0 0 0 Cu,Au
diff --git a/examples/mc/phb.in b/examples/mc/phb.in
new file mode 100755
index 0000000..9258168
--- /dev/null
+++ b/examples/mc/phb.in
@@ -0,0 +1,2 @@
+#!/bin/csh
+phb -dT=10 -dmu=0.001 -ltep=1e-3 -er=40 -gs1=0 -gs2=1 -o=phb.out -k=8.617e-5 -dx=1e-4
diff --git a/examples/rocksalt_lat.in b/examples/rocksalt_lat.in
new file mode 100644
index 0000000..0c9f704
--- /dev/null
+++ b/examples/rocksalt_lat.in
@@ -0,0 +1,6 @@
+1 1 1 90 90 90
+0   0.5 0.5
+0.5 0   0.5
+0.5 0.5 0
+0   0   0 A,B
+0.5 0.5 0.5 O
diff --git a/examples/svasp.wrap b/examples/svasp.wrap
new file mode 100644
index 0000000..7c61c2b
--- /dev/null
+++ b/examples/svasp.wrap
@@ -0,0 +1,6 @@
+[INCAR]
+PREC = high
+ISMEAR=-5
+IBRION=-1
+ISIF=2
+KPPRA = 1000
diff --git a/examples/vasp.wrap b/examples/vasp.wrap
new file mode 100644
index 0000000..f7f19a8
--- /dev/null
+++ b/examples/vasp.wrap
@@ -0,0 +1,10 @@
+[INCAR]
+PREC = high
+ISMEAR = 1
+SIGMA = 0.1
+NSW=41
+IBRION = 2
+ISIF = 3
+KPPRA = 1000
+USEPOT = PAWPBE
+DOSTATIC
diff --git a/examples/vasp_par.wrap b/examples/vasp_par.wrap
new file mode 100644
index 0000000..56b5b91
--- /dev/null
+++ b/examples/vasp_par.wrap
@@ -0,0 +1,11 @@
+[INCAR]
+PREC = high
+ISMEAR = 1
+SIGMA = 0.1
+NSW=41
+IBRION = 2
+ISIF = 3
+ISTART = 0
+ICHARG = 1
+KPPRA = 8000
+DOSTATIC
diff --git a/foolproof b/foolproof
new file mode 100755
index 0000000..ad99c9b
--- /dev/null
+++ b/foolproof
@@ -0,0 +1,106 @@
+#!/bin/csh
+
+cat - <<EOF
+I will now perform various checks to see if you have the appropriate software
+installed. To override these checks, type
+make force
+EOF
+
+if ( "x" == "x"$1) then
+  echo No BINDIR specified!
+  exit 1
+endif
+
+if ( "x" == "x"$2) then
+  echo No CXX specified, assuming g++ !
+  set CXX=g++
+else
+  set CXX="$2"
+endif
+
+if ( ! -d $1 ) then
+  echo the BINDIR variable of the makefile indicates that
+  echo executables should be put into $1
+  echo But $1 does not exists.
+  echo Do you want me to create it\? \(y/n\)
+  echo $< | grep -q -i y
+  if ( $status == 0 ) then
+     mkdir $1
+  else
+    echo Please edit the makefile so that BINDIR points to an existing directory.
+    exit 1
+  endif
+endif
+
+
+${CXX} --version >& /dev/null
+if ( $status != 0 ) then
+  echo You don\'t have ${CXX}. You can download g++ from http://www.gnu.org/
+  exit 1
+endif
+
+make --version x >& /dev/null
+if ( $status != 0 ) then
+  foreach makename (gmake gnumake)
+    $makename --version x >& /dev/null
+    if ( $status == 0 ) then
+      echo It looks like GNU make on your system is called $makename
+      echo Please use $makename
+      exit 1
+    endif
+  end
+  echo You do not have gnu make. Please download it from http://www.gnu.org/
+  exit 1
+endif
+
+perl -v >& /dev/null
+if ( $status != 0 ) then
+  echo You do not have perl. Please download it from http://www.perl.com/
+  exit 1
+endif
+
+#tail +2 $0 >& /dev/null
+#if ( $status != 0 ) then
+#  tail -n +2 $0 >& /dev/null
+#  if ( $status == 0 ) then
+#    echo Patching tail command...
+#    ./patchtail
+#  endif
+#endif
+
+cd src
+
+echo Testing compiler features...
+echo -n 'PATCHCXXFLAGS=' >! makefileflags
+foreach feature (  )
+  echo -n " " $feature ": "
+  ${CXX} test${feature}.c++ -o test${feature} >&! tmp.out
+  if (`cat tmp.out | wc -l` != 0) then
+    echo -n ' -ffriend-injection' >> makefileflags
+    echo "patched"
+  else
+    echo "ok"
+  endif
+  rm -f tmp.out
+end
+
+echo "#\!/bin/sh" >! ./patchlang
+echo -n "cat -" >> ./patchlang
+echo -n " | ./patchconst " >> ./patchlang
+chmod +x ./patchlang
+foreach feature ( friend doth str2s template uT static )
+  echo -n " " $feature ": "
+  ${CXX} test${feature}.c++ -o test${feature} >&! tmp.out
+  if (`cat tmp.out | wc -l` != 0) then
+    echo -n ' | ' ./patch${feature} >> ./patchlang
+    echo "patched"
+  else
+    echo "ok"
+  endif
+  rm -f tmp.out
+end
+echo "" >> ./patchlang
+
+cd ..
+
+echo Tests successfully passed.
diff --git a/foolproof.sh b/foolproof.sh
new file mode 100755
index 0000000..9503ddb
--- /dev/null
+++ b/foolproof.sh
@@ -0,0 +1,6 @@
+#!/bin/sh
+if [ ! -e /bin/csh ]; then
+  echo /bin/csh cannot be found. Please install it or create a symbolic link from /bin/csh to /usr/bin/tcsh , if installed.
+  exit 1
+fi
+./foolproof $*
diff --git a/glue/abinit/abinit.wrap b/glue/abinit/abinit.wrap
new file mode 100644
index 0000000..b27ba83
--- /dev/null
+++ b/glue/abinit/abinit.wrap
@@ -0,0 +1,11 @@
+optcell 1
+kptopt 1
+ionmov 3
+toldfe 1e-7
+tolmxf 1e-6
+nstep 20
+ntime 20
+ecut 8.0
+ecutsm 0.5
+kppra 1000
+ppsuffix .pspnc
diff --git a/glue/abinit/extract_abinit b/glue/abinit/extract_abinit
new file mode 100755
index 0000000..197b52b
--- /dev/null
+++ b/glue/abinit/extract_abinit
@@ -0,0 +1,27 @@
+#!/bin/csh
+source ~/.atat.rc
+
+set outfile="$1"
+
+getlines -af "-outvars: echo values of variables after computation" < $outfile >! out.tmp
+
+cat out.tmp | grep acell | cut -c 12- | awk '{c=1.88973; print $1/c,0,0; print 0,$2/c,0; print 0,0,$3/c;}' >! cell.tmp
+grep -q rprim out.tmp
+if ($status == 1) then
+  (echo 1 0 0 ; echo 0 1 0 ; echo 0 0 1 ) >>! cell.tmp
+else
+  cat out.tmp | getlines -af rprim | sed 's/rprim/     /g' | getlines -jbf '^ *[a-z=]' | cut -c 12- >>! cell.tmp
+endif
+
+cat cell.tmp | cellcvrt -f >! str_relax.out
+
+cat out.tmp | getlines -af xred | sed 's/xred/    /g' | getlines -jbf '^ *[a-z=]' | cut -c 12- >! atompos.tmp
+cat out.tmp | getlines -af " typat" | sed 's/typat/     /g' | getlines -jbf '^ *[a-z=]' | cut -c 12- | blanktonl | grep -v '^ *$' >! atomnum.tmp
+
+cat out.tmp | getlines -af " znucl" | sed 's/znucl/     /g' | getlines -jbf '^ *[a-z=]' | cut -c 12- | blanktonl | grep -v '^ *$' | sed 's/\.0*//g'>! atomz.tmp
+
+awk '{symb[$2]=$1;} END {t=1; while (getline < "atomz.tmp") {name[t]=symb[$1]; t++;} while (getline < "atomnum.tmp") {print name[$1];}}' $atatdir/data/atomz.in >! atoms.tmp
+
+paste atompos.tmp atoms.tmp >>! str_relax.out
+#rm out.tmp cell.tmp atompos.tmp atomnum.tmp atomz.tmp atoms.tmp
+
diff --git a/glue/abinit/makefile b/glue/abinit/makefile
new file mode 100644
index 0000000..15897ac
--- /dev/null
+++ b/glue/abinit/makefile
@@ -0,0 +1,4 @@
+BINDIR=$(HOME)/bin/
+
+install:
+	../../safecp runstruct_abinit $(BINDIR)
diff --git a/glue/abinit/runstruct_abinit b/glue/abinit/runstruct_abinit
new file mode 100755
index 0000000..25cdc6e
--- /dev/null
+++ b/glue/abinit/runstruct_abinit
@@ -0,0 +1,145 @@
+#!/bin/csh
+
+set wrapfilename="abinit.wrap"
+
+while ( $#argv != 0 )
+  switch ("$1")
+    case "-h":
+      cat - <<EOF
+runstruct_abinit [-w file] [-nr] [-ex] [-clean] cmdprefix
+  where file is an optional alternate wrap file (default: abinit.wrap)
+    If the wrap file is not found in the current directory,
+    it searches in the parent directories .. and ../.. and ../../..
+  -nr means do not run abinit, just generate input files
+  -ex means do not generate abinit.in, do not run abinit, but extract info from abinit output file
+  -clean deletes ALL abinit output files: CAUTION.
+  cmdprefix is the prefix needed for abinit to run on a remote machine,
+            such as "node -s node2" 
+EOF
+      exit 1
+      breaksw
+    case "-w":
+      set wrapfilename="$2"
+      shift
+    breaksw
+    case "-nr":
+      set notrunabinit
+    breaksw;
+    case "-ex":
+      set extractonly
+    breaksw;
+    case "-clean":
+      rm -f abinit.out* abo_* tmp_*
+      exit
+    breaksw;
+    default:
+      break;
+  endsw
+  shift
+end
+
+set strout="str_hint.out"
+
+if ( ! -e $strout ) then
+  set strout="str.out"
+endif
+
+if (! -e $strout ) then
+  echo str.out or str_hint.out does not exist
+  echo NOTE: runstruct_abinit needs to be run within the subdirectory containing a structure.
+  exit 1
+endif
+
+if (! $?extractonly ) then
+
+set wrapfile="$wrapfilename"
+if (! -e $wrapfile) then
+  set wrapfile="../$wrapfilename"
+  if (! -e $wrapfile) then
+    set wrapfile="../../$wrapfilename"
+    if (! -e $wrapfile) then
+      set wrapfile="../../../$wrapfilename"
+      if (! -e $wrapfile) then
+        echo You need a $wrapfilename file in $PWD , $PWD/.. , $PWD/../.. or $PWD/../../..
+        echo NOTE: runstruct_abinit needs to be run within the numbered subdirectory.
+        exit 1
+      endif
+    endif
+  endif
+endif
+
+source ~/.atat.rc
+cp -f $atatdir/data/atomz.in .
+
+if (-e ~/.ezabinit.rc) then
+  source ~/.ezabinit.rc
+else
+  cat - >! ~/.ezabinit.rc <<EOF
+#!/bin/csh
+#enter name of abinit executable here
+set ABINITCMD=~/bin/abinip
+#enter the directory containing the pseudopotentials here
+set POTDIR=~/abinit/pp/
+EOF
+  echo I have created a default ~/.ezabinit.rc file. Please edit it to match your configuration.
+  exit 1
+endif
+
+set CMDPREFIX="$1"
+
+cat $strout | cellcvrt -sc=1.8897259886 -f -sig=9 >! str.tmp
+tail -n +7 str.tmp | awk '{print $4}' | sort -u |\
+ awk 'BEGIN {while (getline < "atomz.in") {z[$1]=$2;}} {print $1,z[$1];}' >! atoms.tmp
+
+grep -q kppra $wrapfile
+if ($status == 0) then
+  echo `getvalue kppra < $wrapfile ; tail -n +7 str.tmp | wc -l` | awk '{print $1/$2}' >! nkpts.tmp
+  set kppra=`cat nkpts.tmp`
+endif
+
+grep -i subatom $wrapfile | sed 's/.*[ =]//g' >! sed.tmp
+
+cat $wrapfile | grep -v -i -e kppra -e subatom | sed 's/{natom}/'`tail -n +7 str.tmp | wc -l`'/g' >! abinit.in
+echo rprim `head -3 str.tmp` >>! abinit.in
+echo ntypat `cat atoms.tmp | wc -l` >>! abinit.in
+echo natom `tail -n +7 str.tmp | wc -l` >>! abinit.in
+echo znucl `awk '{print $2}' atoms.tmp` >>! abinit.in
+echo typat `tail -n +7 str.tmp | awk 'BEGIN {n=1; while (getline < "atoms.tmp") {t[$1]=n; n++;}} {print t[$4];}'` >>! abinit.in
+echo acell "3*1" >>! abinit.in
+echo xred >>! abinit.in
+tail -n +7 str.tmp | awk '{print "  ",$1,$2,$3}' >>! abinit.in
+if ($?kppra) then
+  echo ngkpt `(echo $kppra ; head -3 str.tmp ) | kmesh -q -r` >>! abinit.in
+endif
+
+echo abinit.in >! abinit.files
+echo abinit.out >>! abinit.files
+echo abi >>! abinit.files
+echo abo >>! abinit.files
+echo tmp >>! abinit.files
+awk '{print "'$POTDIR'/" $2 $1}' atoms.tmp | sed -f sed.tmp >>! abinit.files
+
+rm -f str.tmp atoms.tmp nkpts.tmp atomz.in sed.tmp
+
+if (! $?notrunabinit) then 
+  $CMDPREFIX $ABINITCMD < abinit.files >& log.out
+endif
+
+endif
+
+if (! $?notrunabinit) then
+  set lastout=`ls -1 abinit.out* | sort | tail -n -1`
+  tail -n +`grep -n "BROYDEN STEP NUMBER" $lastout | tail -n -1 | sed 's/:.*//g'` $lastout | getlines -bf "== END DATASET" >! abinitoutlast.tmp
+  cat abinitoutlast.tmp | getvalue "Etotal" | tail -n -1 | awk '{print $1*27.21138386}' >! energy
+  cat abinitoutlast.tmp | grep acell | sed 's/.*=//g' >! acell.tmp
+  cat abinitoutlast.tmp | getlines -af rprim | sed 's/.*=//g' | head -3 >! rprim.tmp
+  cat abinitoutlast.tmp | getlines -jaf 'reduced coordinates .array xred.' | getlines -jbf 'rms' >! xred.tmp
+  awk 'BEGIN {CONVFMT="%.9g"; sc=1.8897259886; getline < "acell.tmp"; s[1]=$1/sc; s[2]=$2/sc; s[3]=$3/sc; } {n++; print s[n]*$1,s[n]*$2,s[n]*$3}' rprim.tmp>! str_relax.out
+  ( echo 1 0 0 ; echo 0 1 0 ; echo 0 0 1 ) >> str_relax.out
+  cat $strout | cellcvrt -f | tail -n +7 | awk '{print $4}' >! typat.tmp
+  paste xred.tmp typat.tmp >> str_relax.out
+
+  cat abinitoutlast.tmp | getlines -jbt 'cartesian forces .eV.Angstrom. at end:' 'frms,max,avg' | awk '{print $2,$3,$4}' >! force.out
+
+  rm -f abinitout.tmp xred.tmp rprim.tmp acell.tmp typat.tmp abinitoutlast.tmp
+endif
diff --git a/glue/castep/README.ATAT b/glue/castep/README.ATAT
new file mode 100644
index 0000000..2dbc44d
--- /dev/null
+++ b/glue/castep/README.ATAT
@@ -0,0 +1,27 @@
+Alloy Theoretic Automated Toolkit
+---------------------------------
+
+http://www.its.caltech.edu/~avdw/atat/
+
+CASTEP interface
+----------------
+
+Contributed by Matt Probert <matt.probert@york.ac.uk>
+
+To make it work, extract the archive into the atat/glue
+directory, either copy/create a link to runstruct_castep in the ~/bin/
+directory (the other interfaces copy) or set the $PATH to the directory
+containing runstruct_castep and run that script from a directory containing
+str.out (generated by ATAT) and a castep.wrap file (which is used to create
+the .cell and .param files for CASTEP).
+
+runstruct_castep -h will display program options/help (and is the same as
+the abinit/vasp versions).
+
+The default behaviour is to run CASTEP until the "total energy" (BFGS Final
+Enthalpy/Num ions) is found, if found, it checks to see if CASTEP gave any
+errors about needing extra bands in the last two BFGS iterations - if so,
+it updates the .param file adding the extra bands and runs CASTEP again
+(but tells the user so they can cancel it if necessary). If the error
+persists, it warns the user and exits.
+
diff --git a/glue/castep/castep.wrap b/glue/castep/castep.wrap
new file mode 100644
index 0000000..3b0ec85
--- /dev/null
+++ b/glue/castep/castep.wrap
@@ -0,0 +1,12 @@
+[cell]
+kpoints_mp_spacing = 0.04
+symmetry_generate
+snap_to_symmetry
+
+[param]
+task = Geometry Optimisation
+basis_precision = precise
+grid_scale = 2.0
+fine_grid_scale = 3.0
+elec_energy_tol = 0.0000001 eV
+geom_max_iter = 50
diff --git a/glue/castep/extract_castep b/glue/castep/extract_castep
new file mode 100755
index 0000000..5dfaab3
--- /dev/null
+++ b/glue/castep/extract_castep
@@ -0,0 +1,76 @@
+#!/bin/csh
+
+# This script should not be used on its own. It should be considered a part of the runstruct_castep script.
+# It is called using "source" as we wish to pass variables between the two scripts.
+# Included as an extra script to prevent repetition in the main script and increase readability.
+# Initial version: 11/08/2011. Author: Aaron Hopkinson (a.hopkinson89@gmail.com)
+#
+# Revision: 14/10/2011. Changed variable names to better document code. Divided energy by number of ions.
+
+# Initially we are on run 1. The max value of this is 3, when the script is complete - either by running CASTEP
+# twice (with either failure or success) or by succeeding on first attempt.
+set run = 1
+
+while ( $run < 3 )
+  # Did CASTEP finish Geometry optimisation? (We want the line number)
+  set lineno = `grep -n "Geometry optimization completed successfully." $extractfilename | sed -e 's/\([0-9]*\)\(.*\)/\1/g'`
+
+  # No. The line above could not be found.
+  if ( $lineno == "") then
+    echo `grep "BFGS: WARNING" $extractfilename`
+    echo "Please adjust the parameters in the wrap file and run the program again."
+    echo "" >! error
+    # Failure.
+    exit 1
+  endif
+
+  # Subtract 20 from line number and check the lines from then onwards for the final iteration number.
+  set lineno = `expr $lineno - 20`
+  set iterno = `tail -n +$lineno $extractfilename | grep "finished iteration" |  sed -e 's/\([A-Za-z: ]*\)\([0-9]*\)\(.*\)/\2/g'`
+  # Once we know the final iteration number, subtract one from it.
+  set iterno = `expr $iterno - 1`
+  # Get line number of the second to last BFGS iteration.
+  set lineno = `grep -n -e "Starting BFGS iteration[ ]*$iterno" $extractfilename | sed -e 's/\([0-9]*\)\(.*\)/\1/g'`
+  # Now see if there was an nextra_bands error in these last two iterations.
+  set extrabands = `tail -n +$lineno $extractfilename | grep -m 1 "Recommend using nextra_bands" | sed -e 's/\([A-Za-z_ ]*\)\([0-9]*\)\(.*\)/\2/g'`
+
+  # Do we need more bands? (!= "" is a yes)
+  if ( $extrabands != "" ) then
+    # Are not in extract only mode?
+    if ( ! $?extractonly ) then
+      # If it's the end of run number 2, don't run CASTEP again. We don't want to tie up too much computer time.
+      if ( $run == 2 ) then
+        echo "Again, there are no empty bands for at least one kpoint and spin."
+        echo "CASTEP will not run again, if you wish to continue the calculation please run CASTEP again with nextra_bands = $extrabands. This can be added to the wrap file if necessary."
+	      echo "" >! error
+        exit 1
+      endif
+
+      # Tell user about nextra_bands, add to .param and run CASTEP once more.
+      echo "WARNING: There are no empty bands for at least one kpoint and spin; this may slow the convergence and/or lead to an inaccurate groundstate."
+      echo "The value of nextra_bands has been set to $extrabands in the param file"
+      echo "CASTEP will restart the calculation.."
+      echo "nextra_bands = $extrabands" >>! $paramfile
+      $CMDPREFIX $CASTEPCMD $seedname
+      # End of second run.
+      set run = 2
+    else
+      # If we are in extract only mode and we need to increase nextra_kpoints, tell the user but we don't want to run CASTEP.
+      echo "There are no empty bands for at least one kpoint and spin; this may slow the convergence and/or lead to an inaccurate groundstate."
+      echo "Since this program is running in extract only mode, nothing has been done. Consider setting nextra_bands to $extrabands in the param file and run CASTEP again."
+      echo "" >! error
+      exit 1
+    endif
+  else
+     # We didn't need to increase nextra_kpoints, CASTEP didn't error and everything went well, create energy file.
+     echo "Extracting energy of the structure from CASTEP output files.."
+     set energy = `grep "BFGS: Final Enthalpy" $extractfilename | sed -e 's/BFGS: Final Enthalpy[ =]*//g' | sed -e 's/[ eV]*//g'`
+     # Find number of ions for division.
+     set noions = `grep "Total number of ions in cell" $extractfilename | sed -e 's/[ ]*Total number of ions in cell[ =]*//g'`
+     # Use bc for division, write output to file. (Scale is how many decimal places - needed for negative exponents).
+     # bc doesn't like scientific notation, change from "E" -> "*10^" - also, remove the "+" for positive exponents.
+     echo "scale = 16; $energy / $noions" | sed -e 's/E/*10^/g' | sed -e 's/+//g' | bc >! energy
+     # Set run = 3, regardless of run number. We want to exit this loop.
+     set run = 3
+  endif
+end
diff --git a/glue/castep/runstruct_castep b/glue/castep/runstruct_castep
new file mode 100755
index 0000000..0753031
--- /dev/null
+++ b/glue/castep/runstruct_castep
@@ -0,0 +1,156 @@
+#!/bin/csh
+
+# This script makes use of a wrap file (located in either the current directory
+# or up to 3 directories up) as well as an "str.out" file (in the current directory)
+# generated from MAPS. With these files we run CASTEP and then extract the energy of
+# the structure which is placed in a file called "energy" in the current directory.
+# If the calculation fails, an empty file called "error" will be created instead.
+
+# Initial version created: 11/08/2011.  Author: Aaron Hopkinson (a.hopkinson89@gmail.com)
+# This script is heavily based on the runstruct_abinit and runstruct_vasp scripts
+# provided with ATAT.
+#
+# Revision: 14/10/2011. Updated extract_castep (change of variable names, division of
+# energy by total number of ions) and fixed typo in the comment above.
+
+source ~/.atat.rc
+set strout = "str.out"
+set wrapfilename = "castep.wrap"
+set seedname = "temp"
+set cellfile = "$seedname.cell"
+set paramfile = "$seedname.param"
+set extractfilename = "$seedname.castep"
+
+# Loop over command line arguments to set script mode.
+while ( $#argv != 0 )
+  switch ( "$1" )
+    case "-h":
+      cat - <<EOF
+runstruct_castep [-w file1] [-nr] [-ex file2] [-clean] cmdprefix
+  Where file1 is an optional alternate wrap file (default: castep.wrap)
+  and file2 is the .castep file for energy to be extracted from.
+    If the wrap file is not found in the current directory,
+    it searches in the parent directories .. and ../.. and ../../..
+  -nr means do not run castep, just generate input files.
+  -ex means do not generate cell and param files, do not run CASTEP, but extract info from a CASTEP output file.
+  -clean deletes ALL CASTEP output files: CAUTION.
+  cmdprefix is the prefix needed for CASTEP to run on a remote machine,
+            such as "node -s node2" 
+  Script contributed by Matt Probert matt.probert@york.ac.uk
+EOF
+      exit 1
+      breaksw
+    case "-w":
+      set wrapfilename="$2"
+      shift
+    breaksw;
+    case "-nr":
+      set notruncastep
+    breaksw;
+    case "-ex":
+      set extractonly
+      set extractfilename="$2"
+      shift
+    breaksw;
+    case "-clean":
+      set clean
+    breaksw;
+    default:
+      break;
+  endsw
+  shift
+end
+
+# Look for ~/.runstruct_castep.rc file to get necessary command to run CASTEP.
+# If this does not exist, create a new one.
+if ( -e ~/.runstruct_castep.rc ) then
+  source ~/.runstruct_castep.rc
+else
+  cat - >! ~/.runstruct_castep.rc <<EOF
+#!/bin/csh
+# Enter the name of the CASTEP executable here.
+set CASTEPCMD = castep
+EOF
+  echo "A default ~/.runstruct_castep.rc file has been created. Please edit this to match your configuration."
+  exit 1
+endif
+
+# Look for str.out file (current dir), give error if it cannot be found.
+if ( ! -e $strout ) then
+  echo "str.out does not exist."
+  echo "Please restart the program from a directory containing str.out."
+  exit 1
+endif
+
+# Look for wrap file containing necessary CASTEP parameters.
+# Check current directory or up to 3 levels up. If it cannot be found, print error.
+set wrapfile="$wrapfilename"
+if ( ! -e $wrapfile ) then
+  set wrapfile="../$wrapfilename"
+  if ( ! -e $wrapfile ) then
+    set wrapfile="../../$wrapfilename"
+    if ( ! -e $wrapfile ) then
+      set wrapfile="../../../$wrapfilename"
+      if ( ! -e $wrapfile ) then
+        echo "You need a $wrapfilename file in $PWD , $PWD/.. , $PWD/../.. or $PWD/../../.."
+        echo "Please restart the program from a directory where $wrapfilename can be found."
+        exit 1
+      endif
+    endif
+  endif
+endif
+
+# MAPS requires this for CASTEP to run on a remote machine.
+set CMDPREFIX = "$1"
+
+# Not in extract only mode:
+if ( ! $?extractonly ) then
+  echo "Generating input files.."
+
+  # Generate the .param file from the .wrap file.
+  set paramlines = `grep -n "\[param\]" $wrapfile | sed -e 's/\([0-9]*\)\(.*\)/\1/g'`
+  tail -n +`expr $paramlines + 1` $wrapfile >! $paramfile
+
+  # Now generate the .cell file. Firstly by extracting the coordinates from str.out
+  # and using cellcvrt (included with ATAT) to convert to necessary format for CASTEP.
+  echo "%block lattice_cart" >! $cellfile
+  cat $strout | cellcvrt -c -ns=1 -sig=9 | head -n 6 | tail -n 3 >>! $cellfile
+  echo "%endblock lattice_cart" >>! $cellfile
+  echo "" >>! $cellfile
+  echo "%block positions_abs" >>! $cellfile
+  cat $strout | cellcvrt -c -ns=1 -sig=9 | tail -n +7 | sed -e 's/\([-0-9\.]*[ ]*[-0-9\.]*[ ]*[-0-9\.]*\)\([ ]*\)\([A-Za-z]*\)/\3\2\1/g' >>! $cellfile
+  echo "%endblock positions_abs" >>! $cellfile
+
+  # Add in the extra parameters from the .wrap file.
+  echo "" >>! $cellfile
+  head -n `expr $paramlines - 1` $wrapfile | tail -n +2 >>! $cellfile
+
+  # If not-not running CASTEP: ie: We ARE running CASTEP..
+  if ( ! $?notruncastep ) then
+    # Run CASTEP:
+    echo "Running CASTEP Geometry Optimisation.."
+    $CMDPREFIX $CASTEPCMD $seedname
+
+    # Use external script to extract the energy and check for errors. (External because it is used below as well)
+    source $atatdir/glue/castep/extract_castep
+    
+    # $run == 3 when extract_castep is finished - explained in there.
+    if ( $run == 3 ) then
+      # If we don't want to clean, at least move CASTEP output to a new directory for neatness.
+      # Default action in case people want to analyse runs.
+      if ( ! $?clean ) then
+        echo "Moving CASTEP output files to $PWD/castep_files.."
+        mkdir castep_files >& /dev/null
+        mv $seedname.* *.usp castep_files
+      else
+        # Otherwise, delete output.
+        echo "Removing CASTEP output files.."
+        rm -f $seedname.* *.usp
+      endif
+    endif
+  endif
+else
+  # Extract energy from a previously generated .castep file.
+  source $atatdir/glue/castep/extract_castep
+  exit
+endif
diff --git a/glue/flapw/flapw.wrap b/glue/flapw/flapw.wrap
new file mode 100644
index 0000000..5906dc2
--- /dev/null
+++ b/glue/flapw/flapw.wrap
@@ -0,0 +1,40 @@
+Title: InSb bulk
+Mode: bulk
+**** lattice vectors *********************
+INSERTCELL
+* atomic number cartesian or internal coordinates 
+INSERTATOMS
+*** GENERAL OPTIONS ***********************
+Density of states:F ,Band structure:F
+Treat non-MT potential in second variation:F
+Force calculation:F
+Geometry optimization:F
+Screened exchange:F
+Frequency calculation:F
+Spin-Orbit coupling:F ,self-consistent:F, option:default
+%%%P matrix calculation:F, Longitudinal form:F, MCD:F
+P matrix calculation:F, Longitudinal form:F
+L matrix calculation:F, option:default
+*******************************************
+star-function cut-off: 8.0
+jspins=1
+nwin=1
+plane-wave cut off: 3.60
+SPA = 15
+In rmt=2.50 ncore=12 lmt=8   
+Sb rmt=2.60 ncore=14 lmt=8  0   0   0.2  0   
+*** SPECIAL K-POINTS **********************
+Include time-reversal symmetry:T
+Division along axis (each window new line)
+KPPRA = 8000
+Tedrahedron method:T 
+gauss=T 0.0010
+*** MIXING  OPTIONS ***********************
+(B)royden or (S)traight mixing for density:B
+Maximum number of iterations: 40
+Mixing parameter: .1
+Convergency: 0.05
+****  OPTIONS FOR SPIN-POLARIZED CASE  ****
+spin-options:default
+****  ADVANCED SETTINGS  ******************
+advanced setup:default
diff --git a/glue/flapw/runstruct_flapw b/glue/flapw/runstruct_flapw
new file mode 100755
index 0000000..211ecb5
--- /dev/null
+++ b/glue/flapw/runstruct_flapw
@@ -0,0 +1,50 @@
+#!/bin/csh
+
+set strout="str_hint.out"
+
+if ( ! -e $strout ) then
+  set strout="str.out"
+endif
+
+if (! -e $strout ) then
+  echo str.out or str_hint.out does not exist
+  echo NOTE: $0 needs to be run within the subdirectory containing a structure.
+  exit 1
+endif
+
+set wrapfilename="flapw.wrap"
+
+set wrapfile="$wrapfilename"
+if (! -e $wrapfile) then
+  set wrapfile="../$wrapfilename"
+  if (! -e $wrapfile) then
+    set wrapfile="../../$wrapfilename"
+    if (! -e $wrapfile) then
+      set wrapfile="../../../$wrapfilename"
+      if (! -e $wrapfile) then
+        echo You need a $wrapfilename file in $PWD , $PWD/.. , $PWD/../.. or $PWD/../../..
+        echo NOTE: $0 needs to be run within the numbered subdirectory.
+        exit 1
+      endif
+    endif
+  endif
+endif
+
+( echo 1.0 ; cat $strout | cellcvrt -f | head -3 ) >! flapwcell.tmp
+
+( echo internal ; cat $strout | cellcvrt -f | tail -n +7 | awk '{print "   " $4,$1,$2,$3;}' ) >! flapwatom.tmp
+
+set nbkp=`getvalue '[kK][pP][pP][rR][aA]' < $wrapfile`
+set spa=`getvalue '[sS][pP][aA]' < $wrapfile`
+set nbat=`cellcvrt -pn < $strout`
+( echo $nbkp $nbat | awk '{print $1/$2}'; cat $strout | cellcvrt -f | head -3 ) | kmesh -q -r >& flapwkpoint.tmp
+
+awk '{if ($1=="INSERTCELL") {system("cat flapwcell.tmp");} \
+      else if ($1=="INSERTATOMS") {system("cat flapwatom.tmp");} \
+      else if (tolower($1)=="kppra") {system("cat flapwkpoint.tmp");} \
+      else if (tolower($1)=="spa") {print "number of states:" '$nbat'*'$spa';} \
+      else {print $0;} \
+}' $wrapfile >! flapw.in
+
+rm flapwcell.tmp flapwatom.tmp flapwkpoint.tmp
+
diff --git a/glue/gulp/gulp.wrap b/glue/gulp/gulp.wrap
new file mode 100644
index 0000000..4f874bb
--- /dev/null
+++ b/glue/gulp/gulp.wrap
@@ -0,0 +1,9 @@
+opti conp gradient prop
+addshell Ni
+harmonic
+Al Al 10 0.8 0.8
+Ni Al 10 0.8 0.8
+Ni Ni 20 0.8 0.8
+INSERTPOS
+spacegroup
+  1
diff --git a/glue/gulp/makefile b/glue/gulp/makefile
new file mode 100644
index 0000000..f951240
--- /dev/null
+++ b/glue/gulp/makefile
@@ -0,0 +1,4 @@
+BINDIR=$(HOME)/bin/
+
+install:
+	../../safecp runstruct_gulp $(BINDIR)
diff --git a/glue/gulp/runstruct_gulp b/glue/gulp/runstruct_gulp
new file mode 100755
index 0000000..ddf8ff8
--- /dev/null
+++ b/glue/gulp/runstruct_gulp
@@ -0,0 +1,122 @@
+#!/bin/csh
+
+set wrap="gulp.wrap"
+set strfile="str_hint.out"
+if ( ! -e $strfile ) then
+  set strfile="str.out"
+endif
+
+while ( $#argv != 0 )
+  switch ("$1")
+    case "-h":
+      cat - <<EOF
+runstruct_gulp [-w file] [-ng] [-nr] [-ex] cmdprefix
+  where file is an alternate wrap file
+  -ng means do not generate a gulp.in file, use the existing one.
+  -nr means do not run gulp, just generate input files
+  -ex means do not generate gulp.in, do not run gulp, but extract info from gulp output file
+  cmdprefix is the prefix needed for vasp to run on a remote machine,
+            such as "node -s node2" 
+EOF
+      exit 1
+      breaksw
+    case "-w":
+      set wrap="$2"
+      shift
+    breaksw
+    case "-ng":
+      set notgengulpin
+    breaksw;
+    case "-nr":
+      set notrungulp
+    breaksw;
+    case "-ex":
+      set extractonly
+    breaksw;
+    default:
+      break;
+  endsw
+  shift
+end
+
+if ( ! -e $wrap ) then
+  set wrap="../$wrap"
+endif
+if ( ! -e $wrap ) then
+  set wrap="../../$wrap"
+endif
+if ( ! -e $wrap ) then
+  echo gulp.wrap not found.
+  exit 1
+endif
+
+if ( ! $?extractonly ) then
+
+  if ( ! $?notgengulpin ) then
+
+    getlines -jbf 'INSERTPOS' < $wrap | grep -v addshell >! gulp.in
+
+    grep addshell $wrap | sed 's/.*addshell *//g' | blanktonl >! shell.tmp
+
+    cat $strfile | cellcvrt -f -sig=9 >! str.tmp
+    echo vectors >> gulp.in
+    head -3 str.tmp >> gulp.in
+    echo fractional >> gulp.in
+    tail -n +7 str.tmp | awk 'BEGIN {while (getline < "shell.tmp") {s[$1]=1;}} {if (s[$4]==1) {print $4,"core",$1,$2,$3; print $4,"shell",$1,$2,$3} else {print $4,"core",$1,$2,$3}}' >> gulp.in
+
+    getlines -jaf 'INSERTPOS' < $wrap | grep -v addshell >> gulp.in
+
+  endif
+
+  if ( $?notrungulp ) exit
+
+  $* gulp < gulp.in >! gulp.out
+
+endif
+
+cellcvrt -abc -f < $strfile >! str_o.tmp
+
+getvalue "Final energy" < gulp.out | tail -n -1 >! energy
+if (`cat energy | wc -w` == "0") then
+  grep eV gulp.out | getvalue "Total lattice energy" >! energy
+endif
+
+grep -q "Final cell parameters and derivatives" gulp.out
+if ( $status == 1 ) then
+  cat $strfile | cellcvrt -f | head -6 >! str_relax.tmp
+else
+ echo -n >! str_relax.tmp
+ getlines -af "Final cell parameters and derivatives" < gulp.out | tail -n +4 | getlines -jbf "\-\-\-\-\-\-" | awk '{print $2}' | nltoblank >> str_relax.tmp
+ cat - >> str_relax.tmp <<EOF
+
+1 0 0
+0 1 0
+0 0 1
+EOF
+endif
+
+grep -q "Final .* coordinates" gulp.out
+if ( $status == 1 ) then
+  cat $strfile | cellcvrt -f | tail -n +7 >> str_relax.tmp
+else
+  getlines -af "Final .* coordinates" < gulp.out | tail -n +7 | getlines -jbf "\-\-\-\-\-\-" | awk '{if ($3=="c") {print $4,$5,$6,$2}}' >> str_relax.tmp
+  cellcvrt -osf=str_o.tmp -fsf=$strfile -f -sig=9 < str_relax.tmp >! str_relax.out
+endif
+
+getlines -af "Final internal derivatives" < gulp.out | tail -n +7 | getlines -jbf "\-\-\-\-\-\-" | awk '{if ($3=="c") {print $4,$5,$6; s[1]+=$4; s[2]+=$5; s[3]+=$6; n++}} END {print s[1],s[2],s[3] > "sumf.tmp"}' >! force.tmp
+
+cellcvrt -r < str_relax.out >! recip.tmp	
+
+awk 'BEGIN {for (i=1; i<=3; i++) {getline < "recip.tmp"; a[1,i]=$1; a[2,i]=$2; a[3,i]=$3; } getline < "sumf.tmp"; sg[1]=$1; sg[2]=$2; sg[3]=$3;} { \
+split($0,g); \
+for (i=1; i<=3; i++) { \
+ f[i]=0; \
+ for (j=1; j<=3; j++) { \
+  f[i]-=a[i,j]*(g[j]-sg[j]); \
+ } \
+} \
+print f[1],f[2],f[3]; \
+sg[1]=0; sg[2]=0; sg[3]=0; \
+}' force.tmp >! force.out 
+
+rm -f str_o.tmp str.tmp str_relax.tmp force.tmp sumf.tmp recip.tmp shell.tmp
diff --git a/glue/jobctrl/blanktonl b/glue/jobctrl/blanktonl
new file mode 100755
index 0000000..8e32074
--- /dev/null
+++ b/glue/jobctrl/blanktonl
@@ -0,0 +1,7 @@
+#!/bin/csh
+if ( x"$1" == "x-h" ) then
+  echo Converts each contiguous sequence of blanks to a newline character.
+  exit
+endif
+sed "s/^[ 	]*//g" | sed "s/[ 	][ 	]*/\\
+/g"
diff --git a/glue/jobctrl/calc b/glue/jobctrl/calc
new file mode 100755
index 0000000..afbf2b2
--- /dev/null
+++ b/glue/jobctrl/calc
@@ -0,0 +1,6 @@
+#!/bin/csh
+if ( $#argv == 0 || x"$1" == "x-h" ) then
+  echo Syntax: calc \"mathematical expression\"
+  exit 1
+endif
+awk "BEGIN {print $*}"
diff --git a/glue/jobctrl/chl b/glue/jobctrl/chl
new file mode 100755
index 0000000..58da7dc
--- /dev/null
+++ b/glue/jobctrl/chl
@@ -0,0 +1,86 @@
+#!/usr/bin/perl
+
+# 10/2002 V. Blum, NREL
+# Replacement for MAPS's original chl command to work on current Scyld Beowulf etc.
+# In case of problems with this version of chl, the old version is called chl.csh
+
+if ($ARGV[0]) 
+{
+  if ($ARGV[0] =~ "-h" )
+  {
+      print "chl [-m alternative_machine_config_file]\n";
+      print "Checks the load on the remote machines specified in the ~/.machines.rc file\n";
+      print "or as overridden by the -m option\n";
+      print "The first column of output is the load and the commands following the + sign\n";
+      print "give the command prefix needed to run on that machine\n";
+      print "A default ~/.machines.rc is created the first time the command is run.\n";
+      print "See comments therein for the format of the file.\n";
+      exit;
+  }
+  if ($ARGV[0] =~ "-m" )
+  {
+    $machinefile = $ARGV[1] ;
+  }
+}
+else
+{
+  $machinefile = "$ENV{HOME}/.machines.rc" ;
+}
+
+if (! -e $machinefile )
+{
+  print "Unable to read machine description $machinefile.\n" ;
+  if (-e "$ENV{HOME}/.machines.rc" )
+  {
+    print "Resorting to $ENV{HOME}/.machines.rc.\n" ;
+    $machinefile = "$ENV{HOME}/.machines.rc" ;
+  }
+  else
+  {
+    print "Creating $ENV{HOME}/.machines.rc ... \n" ;
+    print "Please edit this file to reflect your machine setup.\n" ;
+
+    open (MF,">$ENV{HOME}/.machines.rc") ;
+    print MF "#configuration file for chl, minload, and pollmach\n";
+    print MF "#this line indicates the waiting time between the checks of machine availability\n";
+    print MF "#in seconds\n";
+    print MF "set waitbetweenpoll=60\n";
+    print MF "#The remainder of this file lists the machines\n";
+    print MF "#columns in this file are separated by a +\n";
+    print MF "#each line corresponds to a machine\n";
+    print MF "#the first column indicates the command to obtain the load on a remote machine\n";
+    print MF "#the second column is the command prefix to lauch a job on that remote machine\n";
+    print MF "#note that the command must cd into the same directory on the remote machine\n";
+    print MF "#as on the local machine. The 'node' command does that automatically.\n";
+    print MF "#Type 'node' on the command line for more info.\n";
+    print MF "# \n";
+    print MF "#the first line sets the threshold load for not starting a job (here 0.5)\n";
+    print MF "#do not remove the 'none' keyword\n";
+    print MF "echo 0.5 + none\n";
+    print MF "#list the machines here\n";
+    print MF "#example on a local network (e.g. beowolf) with shared disk\n";
+    print MF "rsh machinename uptime | getvalue average + node machinename\n";
+    print MF "#secure version of the above\n";
+    print MF "ssh user\@machinename uptime | getvalue average + node -s user\@machinename\n";
+    print MF "#if the machines do not share the same disk\n";
+    print MF "ssh user\@machinename uptime | getvalue average + node -r -s user\@machinename\n";
+    print MF "#example for queueing system\n";
+    print MF "llq -u $USER | wc -l | awk '{print ($1-4)/2}' + qit \n";
+    close (MF) ;
+    exit ;
+  }
+}
+
+open(MF,"$machinefile") ;
+  while(<MF>)
+  {
+    if ( (!(/^ *$/)) && (!(/^ *\#/)) && (!(/^set/)) )
+    {
+      # command lines return the load level " + " the ``node'' command to run remotely ...
+      @cmdline = split /\+/, $_ ;
+      $load = `@cmdline[0]` ;
+      chop $load ;
+      print $load, " + ", @cmdline[1] ;
+    }
+  }
+close(MF) ;
diff --git a/glue/jobctrl/chl.csh b/glue/jobctrl/chl.csh
new file mode 100755
index 0000000..91cedc1
--- /dev/null
+++ b/glue/jobctrl/chl.csh
@@ -0,0 +1,46 @@
+#!/bin/csh
+if ( "x"$1 == "x-m" ) then
+  set machinefile=$2
+else
+  set machinefile="~/.machines.rc"
+endif
+
+if ( ! -e $machinefile ) then
+  echo Unable to read $machinefile
+  if (! -e ~/.machines.rc) then
+    cat - <<EOF
+I have created a ~/.machines.rc file for you.
+Please edit it to reflect you machine setup.
+EOF
+    cat - >! ~/.machines.rc <<EOF
+#configuration file for chl, minload, and pollmach
+#this line indicates the waiting time between the checks of machine availability
+#in seconds
+set waitbetweenpoll=60
+#The remainder of this file lists the machines
+#columns in this file are separated by a +
+#each line corresponds to a machine
+#the first column indicates the command to obtain the load on a remote machine
+#the second column is the command prefix to lauch a job on that remote machine
+# note that the command must cd into the same directory on the remote machine
+# as on the local machine. The "node" command does that automatically.
+# Type "node" on the command line for more info.
+# 
+#the first line sets the threshold load for not starting a job (here 0.5)
+#do not remove the "none" keyword
+echo 0.5 + none
+#list the machines here
+#example on a local network (e.g. beowolf) with shared disk
+rsh machinename uptime | getvalue average + node machinename
+#secure version of the above
+ssh -n user@machinename uptime | getvalue average + node -s user@machinename  
+#if the machines do not share the same disk
+ssh -n user@machinename uptime | getvalue average + node -s user@machinename  
+#example for queueing system
+llq -u $USER | wc -l | awk '{print ($1-4)/2}' + poe 
+EOF
+  endif
+  exit
+endif
+
+cat $machinefile | grep -v '^#' | grep -v '^set ' | awk -F + '{printf $2 " + "; system($1)}' | awk -F + '{print $2+0 " + " $1}'
diff --git a/glue/jobctrl/ezmpirun b/glue/jobctrl/ezmpirun
new file mode 100755
index 0000000..ff4f7c6
--- /dev/null
+++ b/glue/jobctrl/ezmpirun
@@ -0,0 +1,13 @@
+#!/bin/csh
+if ( $#argv == 0 || x"$1" == "x-h" ) then
+  cat - <<EOF
+Syntax: ezmpirun node1,node2,... command param
+EOF
+  exit
+endif
+
+echo -n "" >! machlist.in
+foreach mach (`echo $1 | sed 's/,/ /g'`)
+  echo $mach >> machlist.in
+end
+mpirun -nolocal -np `echo $1 | sed 's/,/ /g' | wc -w` -machinefile machlist.in `which $2` $argv[3-]
diff --git a/glue/jobctrl/fixeol b/glue/jobctrl/fixeol
new file mode 100755
index 0000000..ee6c24d
--- /dev/null
+++ b/glue/jobctrl/fixeol
@@ -0,0 +1,28 @@
+#!/bin/csh
+if ( x$1 == "x-u" ) then
+  shift
+  if ( "x"$1 == "x" ) then
+    sed 's/
$//g'
+  else
+    foreach file ( $* )
+      cp -f $file ${file}.bak
+      cat ${file}.bak | sed 's/
$//g' >! $file
+#      rm -f ${file}.bak
+    end
+  endif
+else if ( x$1 == "x-p" ) then
+  shift
+  if ( "x"$1 == "x" ) then
+    awk '{print $0 "\015";}'
+  else
+    foreach file ( $* )
+      cp -f $file ${file}.bak
+      cat ${file}.bak | awk '{print $0 "\015";}' >! $file
+#      rm -f ${file}.bak
+    end
+  endif
+else
+  echo "converts text files to unix (-u) or to pc (-p) format."
+  echo "Syntax: fixeol -u|-p [file1, file2 ...]"
+  exit
+endif
diff --git a/glue/jobctrl/foreachfile b/glue/jobctrl/foreachfile
new file mode 100755
index 0000000..faf0dab
--- /dev/null
+++ b/glue/jobctrl/foreachfile
@@ -0,0 +1,66 @@
+#!/bin/csh
+
+if ( $#argv == 0 || x"$1" == "x-h" ) then
+  cat - <<EOF
+Syntax: foreachfile [-e] [-n filename_to_skip] [-a and_filename] [-d depth] filename command
+Execute the specified command in every first-level subdirectory containing the file filename.
+The -e option cause foreachfile to skip directories containing the file "error".
+The -n option cause foreachfile to skip directories containing the file filename_to_skip.
+The -a option specifies that the file and_filename must also exist.
+The -d option specifies to go down to lower level subdirectories as well (the default is 1).
+EOF
+exit
+endif
+
+set depth=1
+
+while ( $#argv != 0 )
+    switch ($1)
+	case "-e":
+	    set skiperror
+	breaksw
+	case "-n":
+	    set toskip=$2
+	    shift
+	breaksw
+	case "-a":
+	    set toadd=$2
+	    shift
+	breaksw
+	case "-d":
+	    set depth=$2
+	    shift
+	breaksw
+	default:
+	    break
+	breaksw
+    endsw
+    shift
+end
+
+@ depth = $depth + 1
+
+foreach dirfile ( `find -mindepth 2 -maxdepth $depth -name $1` )
+  set dir=`echo $dirfile | sed "s+/$1++g"`
+  pushd $dir >& /dev/null
+  set doit=1
+  if ( $?skiperror ) then
+    if ( -e error ) then
+      set doit=0
+    endif
+  endif
+  if ( $?toskip ) then
+    if ( -e $toskip ) then
+      set doit=0;
+    endif
+  endif
+  if ( $?toadd ) then
+    if ( ! -e $toadd ) then
+       set doit=0;
+    endif
+  endif
+  if ( $doit ) then
+    csh -f -c "$argv[2-]"
+  endif
+  popd >& /dev/null
+end
diff --git a/glue/jobctrl/getlines b/glue/jobctrl/getlines
new file mode 100755
index 0000000..60f7630
--- /dev/null
+++ b/glue/jobctrl/getlines
@@ -0,0 +1,43 @@
+#!/bin/csh
+if ( $#argv == 0 || x"$1" == "x-h" ) then
+  cat - <<EOF
+Syntax: getlines [-h] [ -af | -bf | -bt | -jaf | -jbf | -bt ] string1 string2
+Copies selected lines of standard input to standard output.
+-h   print this help.
+-af  print all lines located *after* a line containing string1
+-bf  print all lines located *before* a line containing string1
+-bt  print all lines located between a line containing string1 and a line containing string2
+     (If there are multiple blocks of lines braketed by [begin string]
+      and [end string] they are all copied.)
+The prefix j means "just", indicating that the line(s) containing the matching string(s) is (are) ommited.
+Don't forget to quote your strings if they contain spaces.
+EOF
+  exit
+endif
+
+set opt="$1"
+shift
+
+switch ("$opt")
+  case "-af":
+    awk -F\\n "/$1/,/imposiible to fffind/"
+    breaksw
+  case "-bf":
+    awk -F\\n '{print $1} $1 ~ '\""$1"\"' {exit}'
+    breaksw
+  case "-bt":
+    awk -F\\n "/$1/,/$2/"
+    breaksw
+  case "-jaf":
+    awk -F\\n "/$1/,/imposiible to fffind/" | tail -n +2
+    breaksw
+  case "-jbf":
+    awk -F\\n '$1 ~ '\""$1"\"' {exit} {print $1}'
+    breaksw
+  case "-jbt":
+    awk -F\\n "/$1/,/$2/" | grep -v "$1" | grep -v "$2"
+    breaksw
+  default:
+    echo Invalid option: use getlines -h for help
+    breaksw
+endsw
diff --git a/glue/jobctrl/getvalue b/glue/jobctrl/getvalue
new file mode 100755
index 0000000..36824ad
--- /dev/null
+++ b/glue/jobctrl/getvalue
@@ -0,0 +1,16 @@
+#!/bin/csh
+if ( $#argv == 0 || x"$1" == "x-h" ) then
+  cat - <<EOF
+Syntax: getvalue [label]
+Script that scans standard input for a given label and
+write, to standard output, the numerical value following
+every occurence of that label.
+Any number of : = spaces or tabs can separate the label and the number.
+Example: getvalue "Final energy" < gulp.output
+EOF
+  exit
+endif
+
+sed "s/$1[=:	 ]*[-+.0-9][-+.0-9eEdD]*/\\
+xxx&\\
+/g" | grep "xxx$1" | sed "s/xxx$1[=:	 ]*//g"
diff --git a/glue/jobctrl/lookup b/glue/jobctrl/lookup
new file mode 100755
index 0000000..06dfa40
--- /dev/null
+++ b/glue/jobctrl/lookup
@@ -0,0 +1,11 @@
+#!/bin/bash
+dir="";
+for (( i=1; i<=6; i++ ))
+do
+  if [ -e ${dir}$1 ]
+  then
+    echo "${dir}$1"
+    exit
+  fi
+  dir="../$dir"
+done
diff --git a/glue/jobctrl/makefile b/glue/jobctrl/makefile
new file mode 100644
index 0000000..f1948f4
--- /dev/null
+++ b/glue/jobctrl/makefile
@@ -0,0 +1,6 @@
+BINDIR=$(HOME)/bin/
+
+ALLSCRIPT= getvalue getlines nltoblank blanktonl foreachfile calc sspp chl minload node pollmach fixeol lookup
+
+install:
+	../../safecp $(ALLSCRIPT) $(BINDIR)
diff --git a/glue/jobctrl/minload b/glue/jobctrl/minload
new file mode 100755
index 0000000..743fa37
--- /dev/null
+++ b/glue/jobctrl/minload
@@ -0,0 +1,43 @@
+#!/bin/csh
+if ( x"$1" == "x-h" ) then
+  cat - <<EOF
+Syntax: minload [-m alternate_machine_config_file] [-w]
+Returns the command prefix needed to run a command on the remote
+machine having the minimum load, among the
+machines listed in the ~/.machines.rc file
+(or as specified by the -m option).
+A default ~/.machines.rc file is created the first time
+the chl command is run and the file format is described
+in the comments therein.
+EOF
+exit
+endif
+
+set machinefile="~/.machines.rc"
+
+while ( $#argv != 0 )
+  switch ($1)
+    case "-m":
+      set machinefile="$2"
+      shift
+    breaksw
+    case "-w":
+      set waitforavail
+    default:
+      break;
+    breaksw
+  endsw
+  shift
+end
+
+if ( $?waitforavail ) then
+   set waitbetweenpoll=`grep '^set ' $machinefile | getvalue waitbetweenpoll`
+   while ( 1 )
+     set node=`minload -m $machinefile`
+     if ( "$node" != "none" ) break
+     sleep $waitbetweenpoll
+   end
+   echo $node
+else
+  chl -m $machinefile | sort -r -n | tail -n -1 | sed 's/^[^+]*+//g' | sed 's/^ *//g' | sed 's/ *$//g'
+endif
diff --git a/glue/jobctrl/myq b/glue/jobctrl/myq
new file mode 100755
index 0000000..cb41d58
--- /dev/null
+++ b/glue/jobctrl/myq
@@ -0,0 +1,2 @@
+#!/bin/bash
+squeue -u `whoami`
diff --git a/glue/jobctrl/nltoblank b/glue/jobctrl/nltoblank
new file mode 100755
index 0000000..3b88a23
--- /dev/null
+++ b/glue/jobctrl/nltoblank
@@ -0,0 +1,7 @@
+#!/bin/csh
+if ( x"$1" == "x-h" ) then
+  echo Converts each newline character to a space.
+  exit
+endif
+
+awk '{printf $0 " "}'
diff --git a/glue/jobctrl/node b/glue/jobctrl/node
new file mode 100755
index 0000000..25217c7
--- /dev/null
+++ b/glue/jobctrl/node
@@ -0,0 +1,59 @@
+#!/bin/csh
+
+if ( $#argv == 0 || x"$1" == "x-h" ) then
+  cat - <<EOF
+This command is basically like rsh, except that the command
+makes sure that the current directory on the remote machine 
+is the same as on the local machine.
+(If the two machines do not share the same disk space, use the -r option.)
+
+Syntax: node [-s] [-r] user@host command
+ -s: use ssh instead of rsh
+ -r: copy files in current directory to remote host before running command
+ if user is the same on remote host, use may use
+   node [-s] [-r] host command
+EOF
+  exit
+endif
+
+while ( $#argv != 0 )
+  switch ($1) 
+    case "-s":
+      set besecure
+    breaksw
+    case "-r":
+      set beremote
+    breaksw
+      default:
+	break;
+  endsw
+  shift
+end
+
+set host="$1"
+set cmd="$argv[2-]"
+
+if ($?besecure) then
+  set SSH=ssh
+  set SCP="scp -q -r"
+else
+  set SSH=rsh
+  set SCP=rcp
+endif
+
+echo $host | grep -q '@'
+if ( ( $status == 0 ) && ( ! $?besecure ) ) then
+  set host="-l `echo $host | sed 's/@.*//g'` `echo $host | sed 's/.*@//g'` "
+endif
+
+if ($?beremote) then
+  set remdir=`mktemp slave.XXXXXX`
+  rm -f $remdir
+  $SSH $host mkdir $remdir
+  $SCP * ${host}:$remdir
+  $SSH $host cd $remdir \; $cmd
+  $SCP "${host}:${remdir}/*" .
+  $SSH $host rm -f -r $remdir
+else
+  ${SSH} $host cd `pwd` \; $cmd
+endif
diff --git a/glue/jobctrl/pollmach b/glue/jobctrl/pollmach
new file mode 100755
index 0000000..62d6054
--- /dev/null
+++ b/glue/jobctrl/pollmach
@@ -0,0 +1,204 @@
+#!/bin/csh
+
+if ( $#argv == 0 || x"$1" == "x-h" ) then
+  cat - <<EOF
+Syntax: pollmach [-f] [-e] [-m alternate_machine_configuration_file] [-s] [-w] command_to_run
+
+This command periodically checks the load on various machines
+(specified in the file ~/.machines.rc)
+and looks for subdirectories containing a file called "wait".
+If the load on a machine is sufficiently low, it executes command_to_run
+on that machine, in the directory where the oldest wait file lies.
+A default ~/.machines.rc file is created the first time the chl command
+is run. The format of the file is explained in the comments therein.
+If no ~/.machines.rc file exists, command_to_run is run sequentially on
+the local computer in each directory containing a "wait" file.
+This is the single-machine mode.
+
+When using this command with maps, command_to_run will typically be runstruct_vasp
+
+The -m option overrides the default ~/.machines.rc (it is optional).
+
+The -e option specifies that the command should terminate when no more
+"wait" files are to be found (only works in single-machine (sequential) mode,
+when no ~/.machines.rc file is given).
+
+The -f option forces the command to run even if of pollmach_is_running file exists.
+
+The -s option cause pollmach to self-manage the load (it does not poll the nodes for their loads
+but instead keeps track of where it sends a job and does not send any other job to that node until it is done.
+The first column in the machine_configuration_file is ignored and can be omitted.
+
+The -w option tells pollmach to wait until all sub processes have finished before quitting.
+
+The -il interactive loop option (beta). Here pollmach waits for a file called 'busy' to be created,
+        then runs command and then deletes 'busy'.
+        This repeats itself until a stop or stoppoll file is created.
+
+To cleanly stop this program, type
+        touch stoppoll
+EOF
+  exit
+endif
+
+set machinefile="~/.machines.rc"
+
+while ( $#argv != 0 )
+  switch ("$1")
+    case "-f":
+        set forcerun=1
+    breaksw
+    case "-e":
+	set exitwhendone=1
+    breaksw
+    case "-m":
+	set machinefile="$2"
+	shift
+    breaksw
+    case "-s":
+	set usesema=1
+    breaksw
+    case "-w":
+	set waitforchildren=1
+    breaksw
+    case "-il":
+	set usebusyflag=1
+    breaksw
+    default:
+	break
+  endsw
+  shift
+end
+
+if ( -e pollmach_is_running && ! $?forcerun ) then
+  echo pollmach is already running. Aborting.
+  echo To override this behavior, type rm pollmach_is_running or use -f option
+  exit 1
+endif
+
+which $1 >& /dev/null
+if ( $status == 1 ) then
+  echo Cannot find command $1
+  exit 1
+endif
+
+touch pollmach_is_running
+
+set commandtorun="$*"
+
+if ( $?usebusyflag ) then
+    echo Interactive loop mode...
+    while ( 1 )
+	echo Waiting...
+	while ( ! -e busy && ! -e stop && ! -e stoppoll && ! -e error )
+	    sleep 2
+	end
+	if ( -e stop || -e stoppoll || -e error ) then
+	    echo exiting
+	    break
+	endif
+	echo Running command
+        $commandtorun < /dev/null
+	rm busy
+    end
+    rm -f pollmach_is_running
+    rm -f stop stoppoll busy
+    exit
+else 
+
+if ( ! -e $machinefile ) then
+  echo Warning: File $machinefile not found, running in single machine mode...
+  echo for more information on the multiple machine mode type chl
+
+  while (! -e stoppoll)
+    find . -name wait |& grep -q wait
+    if ($status == 1) then
+      if ( $?exitwhendone ) goto myexit
+      while (-e ready)
+        sleep 3
+      end
+      touch ready
+      while (-e ready)
+        sleep 3
+      end
+    endif
+
+    pushd `find . -name wait -printf "%A@ %p\n" |& sed 's+/wait++g' | sort -n -r | tail -n -1 | awk '{print $2}'` >& /dev/null
+    rm -f wait
+    echo Running in $PWD
+    $commandtorun < /dev/null
+    echo Done running in $PWD
+    popd >& /dev/null
+  end
+
+else
+
+  if ( $?usesema ) then
+    rm -f pollmachload*.tmp
+    grep -v -e '^#' -e '^set' $machinefile | awk 'BEGIN {n=1;} {print "0" > "pollmachload"n".tmp"; n++;}'
+  endif
+  set waitbetweenpoll=`grep '^set ' $machinefile | getvalue waitbetweenpoll`
+  while (! -e stoppoll)
+    find . -name wait |& grep -q wait
+    if ($status == 1) then
+      while (-e ready)
+        sleep 3
+      end
+      touch ready
+      while (-e ready)
+        if (-e stoppoll) goto myexit
+        sleep 3
+      end
+    endif
+
+    if ( $?usesema ) then
+      while (1)
+        if (-e stoppoll) goto myexit
+        grep -q '^0$' pollmachload*.tmp
+        if ( $status == 0 ) break
+        sleep $waitbetweenpoll
+      end
+      set nodenumber=`grep -l '^0$' pollmachload*.tmp | tail -n -1 | sed -e 's/pollmachload//g' -e 's/.tmp//g'`
+      set node=`grep -v -e '^#' -e '^set' $machinefile | tail -n +$nodenumber | head -1 | sed 's/^.*+//g'`
+      set curdir=`find . -name wait -printf "%A@ %p\n" |& sed 's+/wait++g' | sort -n -r | tail -n -1 | awk '{print $2}'` >& /dev/null
+      rm -f ${curdir}/wait
+      (echo 1 >! pollmachload${nodenumber}.tmp ; \
+       pushd $curdir; \
+       echo Running in $PWD on $nodenumber ; \
+       $commandtorun "$node" < /dev/null ; \
+       echo Done running in $PWD on $nodenumber; \
+       popd >& /dev/null ; \
+       echo 0 >! pollmachload${nodenumber}.tmp ) &
+      sleep $waitbetweenpoll
+
+    else
+
+      while ( 1 )
+        if (-e stoppoll) goto myexit
+        set node=`minload -m $machinefile`
+        if ( "$node" != "none" ) break
+        sleep $waitbetweenpoll
+      end
+
+      pushd `find . -name wait -printf "%A@ %p\n" |& sed 's+/wait++g' | sort -n -r | tail -n -1 | awk '{print $2}'` >& /dev/null
+      rm -f wait
+      echo Running in $PWD on $node
+      ($commandtorun "$node" < /dev/null ; echo Done running in $PWD on $node) &
+      popd >& /dev/null
+      sleep $waitbetweenpoll
+    endif
+  end
+endif
+endif
+
+myexit:
+rm -f stoppoll
+if (-e ready) then
+  rm -f ready
+endif
+
+if ( $?waitforchildren ) then
+  wait
+endif
+
+rm -f pollmach_is_running
diff --git a/glue/jobctrl/qit b/glue/jobctrl/qit
new file mode 100755
index 0000000..9b697ba
--- /dev/null
+++ b/glue/jobctrl/qit
@@ -0,0 +1,8 @@
+#!/bin/csh
+if ( ! -e ../qit.wrap ) then
+  echo Cannot find qit.wrap
+  exit 1
+endif
+
+cat ../qit.wrap | sed 's+\$THECWD+'`pwd`'+g' | sed 's+\$THECMD+'$argv[1-]'+g' >! llscript
+llsubmit llscript
diff --git a/glue/jobctrl/readme b/glue/jobctrl/readme
new file mode 100644
index 0000000..eca02ea
--- /dev/null
+++ b/glue/jobctrl/readme
@@ -0,0 +1,16 @@
+To install, type:
+	make install
+
+The scripts
+	getvalue, getlines
+are basic text utilities that are helpful to extract info from text files.
+
+pollmach is the main script that glues maps to an energy code.
+
+In multiple machine environment, the following are useful:
+
+minload returns the machine with the lowest load, or "none" if all machines are overloaded.
+chl lists the load on all machines (it is called by minload).
+node runs a job on a remote machine making sure the remote job has access to the files in the
+     current directory of the local machine.
+
diff --git a/glue/jobctrl/splitnodefile.pbs b/glue/jobctrl/splitnodefile.pbs
new file mode 100755
index 0000000..655ba8c
--- /dev/null
+++ b/glue/jobctrl/splitnodefile.pbs
@@ -0,0 +1,15 @@
+#!/bin/csh
+if ( x$2 == "x" ) then
+  echo Usage: splitnodefile nodefile number_of_groups \[nodes_to_reserve_for_master\]
+  exit
+endif
+set nodefilename=$1
+set nbgroup=$2
+set nbskip=0
+if ( x$3 != "x" ) then
+  set nbskip=$3
+endif
+set nbnode=`cat $nodefilename | wc -l`
+cat $nodefilename | awk 'BEGIN {nbgroup='$nbgroup'; nbskip='$nbskip'; nbnode='$nbnode'; l=0} \
+{if (l<nbskip) {print $0 > "subnodefile0.tmp" } else {idx=1+int(nbgroup*(l-nbskip)/(nbnode-nbskip)); file="subnodefile" idx ".tmp"; print $0 > file; np[idx]++} l++} \
+END {print "set waitbetweenpoll=5" > "machine.rc"; for (j=1; j<=nbgroup; j++) {print "mpirun -np "np[j]" -machinefile '`pwd`'/subnodefile"j".tmp" > "machine.rc" }}'
diff --git a/glue/jobctrl/splitnodefile.sgi b/glue/jobctrl/splitnodefile.sgi
new file mode 100755
index 0000000..413a282
--- /dev/null
+++ b/glue/jobctrl/splitnodefile.sgi
@@ -0,0 +1,18 @@
+#!/bin/csh
+if ( x$2 == "x" ) then
+  echo Usage: splitnodefile total_number_of_nodes number_of_groups \[nodes_to_reserve_for_master\]
+  exit
+endif
+set nbnode=$1
+set nbgroup=$2
+set nbskip=0
+if ( x$3 != "x" ) then
+  set nbskip=$3
+endif
+awk 'BEGIN {nbgroup='$nbgroup'; nbskip='$nbskip'; nbnode='$nbnode';\
+if (nbskip>0) {print "mpirun -np "nbskip" dplace -c 0-"(nbskip-1) > "masterprefix.tmp";} \
+print "set waitbetweenpoll=5"; \
+for (g=0; g<nbgroup; g++) {\
+a=int(nbskip+g*(nbnode-nbskip)/nbgroup); \
+b=int(nbskip+(g+1)*(nbnode-nbskip)/nbgroup-1); \
+print "mpirun -np "(b-a+1)" dplace -c "a"-"b;}}' >! machine.rc
diff --git a/glue/jobctrl/sspp b/glue/jobctrl/sspp
new file mode 100755
index 0000000..7ae4a72
--- /dev/null
+++ b/glue/jobctrl/sspp
@@ -0,0 +1,57 @@
+#!/bin/csh
+if ( x"$1" == "x-h" ) then
+cat - <<EOF
+  Simple symbolic pre-processor
+  reads from stdin, writes to stdout (also writes temporary file tmp.awk)
+  Interprets simple definitions and evaluates numerical expressions with
+  constants definitions.
+  invoking sspp -nb produces a output file where all blank
+  lines have been removed
+ 
+  input file syntax:
+   understands any C pre-processor commands (see man cpp)
+   also understands #const [var1]=[value2]; [var2]=[value2]
+   the variables var1 ... can be used later in the file.
+   Expression to be evaluated must be enclosed in braces {}
+   except when they are in a #const declaration.
+   The brace characters are entered as \\{ and \\}
+   Understands c++ comment char //
+
+  Examples:
+   #const x=2*3.14
+   The value is {1+cos(x)}
+   #define PLUS(x,y) ((x)+(y))
+   The answer is {PLUS(1,2)}
+   Braces are \\{ \\}
+
+  Implementation details:
+   Any line beginning with #const or #awk
+   is interpreted as an awk command (see man awk).
+   Expression in braces are awk expressions.
+   The file tmp.awk is the file sent to awk for interpretation.
+
+  BUGS
+
+   Never start a line with %
+   # is not a comment character
+
+EOF
+  exit 1
+endif
+
+echo -n 'BEGIN {OFMT="%.8g"; CONVFMT=OFMT; obrace="{"; cbrace="}"; ' >! tmp.awk
+sed -e 's/^#const/%/g' -e 's/#awk/%/g' -e 'sI//.*IIg' | \
+cpp -P | sed -e '\/^[^%]/ s/\"/\\"/g' | \
+sed -e '\/^[^%]/ s/^.*$/print "&"/g' \
+    -e 's/\\{/\"obrace\"/g' -e 's/\\}/\"cbrace\"/g' \
+    -e '\/^[^%]/ s/{\([^{}]*\)}/" (\1) "/g' \
+    -e '\/^%/ s/^%/print ""; /g' \
+    -e 's/^$/print ""/g' \
+    >> tmp.awk
+echo "}" >> tmp.awk
+if ("x-nb" == x"$1") then
+  awk -f tmp.awk | grep -v '^$'
+else
+  awk -f tmp.awk
+endif
+rm -f tmp.awk
diff --git a/glue/oc/patchtdb b/glue/oc/patchtdb
new file mode 100644
index 0000000..9c8fc5f
--- /dev/null
+++ b/glue/oc/patchtdb
@@ -0,0 +1,6 @@
+#/bin/bash
+cat - > tmp.tdb
+grep FUNCTION tmp.tdb | awk 'BEGIN {n=0;} {printf "s/%s/FUNC%04i/g\n",$2,n; n++}' > tmp.sed
+cat tmp.tdb | awk '/^ELEMENT/ {printf " ELEMENT %-2s   %-24s %f %f %f !\n",$2,$3,$4,$5,$6;} ! /^ELEMENT/ {print $0;}' |\
+ sed -e 's/^PHASE/ PHASE/g' -e 's/^FUNCTION/ FUNCTION/g' -e 's/^CONSTITUENT/    CONSTITUENT/g' -e 's/^PARAMETER\(.*\)N !/   PARAMETER\1N REFDUM !/g' | sed -f tmp.sed
+rm tmp.tdb tmp.sed
diff --git a/glue/pandat/mkaxes b/glue/pandat/mkaxes
new file mode 100755
index 0000000..9ff3ea9
--- /dev/null
+++ b/glue/pandat/mkaxes
@@ -0,0 +1,60 @@
+#!/bin/bash
+
+echo | awk 'BEGIN {
+minT='$1';
+maxT='$2';
+ticTstep='$3';
+ticsize=0.05;
+ticstep=0.25;
+print "# vtk DataFile Version 3.0\nvtk output\nASCII\nDATASET POLYDATA";
+npt=6;
+for (T=minT; T<=maxT+ticTstep/2.; T+=ticTstep) {npt+=6;}
+for (t=0; t<=1.01; t+=ticstep) {npt+=6;}
+print "POINTS" , npt , "float";
+s60=sqrt(3.)/2.;
+c60=0.5;
+for (T=minT; T<=maxT+(maxT-minT)/2.; T+=maxT-minT) {
+  print T,0,0;
+  print T,1,0;
+  print T,c60,s60;
+}
+ntic=0;
+for (t=0; t<=1.01; t+=ticstep) {
+  print minT,t,0;
+  print minT,t+c60*ticsize,-s60*ticsize;
+
+  print minT,1-t*c60,t*s60;
+  print minT,1-t*c60+c60*ticsize,t*s60+s60*ticsize;
+
+  print minT,c60*(1.-t),s60*(1.-t);
+  print minT,c60*(1.-t)-ticsize,s60*(1.-t);
+
+  ntic+=3;
+}
+for (T=minT; T<=maxT+ticTstep/2.; T+=ticTstep) {
+  print T,0,0;
+  print T,-s60*ticsize,-c60*ticsize;
+
+  print T,1,0;
+  print T,1+s60*ticsize,-c60*ticsize;
+
+  print T,c60,s60;
+  print T,c60,s60+ticsize;
+
+  ntic+=3;
+}
+nln=9+ntic;
+print "LINES ",nln,nln*3;
+print 2,0,1;
+print 2,1,2;
+print 2,2,0;
+print 2,3,4;
+print 2,4,5;
+print 2,5,3;
+print 2,0,3;
+print 2,1,4;
+print 2,2,5;
+for (i=0; i<ntic; i++) {
+print 2,6+2*i,6+2*i+1;
+}
+}' > axes.vtk
diff --git a/glue/pandat/pandat2vtk b/glue/pandat/pandat2vtk
new file mode 100755
index 0000000..61f381d
--- /dev/null
+++ b/glue/pandat/pandat2vtk
@@ -0,0 +1,38 @@
+#!/bin/bash
+
+cat $1/section_default_?/Table/Default.table $1/section_default_??/Table/Default.table |\
+ grep -v -e "xml" -e "mole" -e "Default" | sed -e 's/x00[0-9][0-9]//g' -e 's/G=.*//g' |\
+ grep -v 'f____[^=]*__="[^"][^"]' |\
+ sed  -e 's/f[^=]*="0"//g' -e 's/f[^=]*=""//g' -e 's/f____\([^=]*\)__="1"/onephase="\1"/g' -e 's/phase_name="[^"]*"//g' -e 's/=""/="0"/g' |\
+ sed  -e 's/[^"]*"\([^"]*\)"/\1 /g' -e 's+ *<default />++g' | awk 'BEGIN {last=""} {if (last!="" && $5!="" && $5!=last) {print "";} last=$5; print $0}' | \
+ awk 'BEGIN {getline; print $0; l2=$0; getline; l1=$0} {if ($0!="" || l2!="") {print l1;} else {l2=l1; l1=$0; getline;}; l2=l1; l1=$0} END {if (l2!="") {print l1;}}' > alltables.tmp
+
+awk '{if ($5!="") {file="phase_" $5 ".out"; print $1,$2,$3,$4 > file;} else {print "" > file}}' alltables.tmp
+
+#rm alltables.tmp
+
+col=0
+for file in phase_*.out
+do
+  echo $file
+  triph -bf -sc=$2 -col=$col -t=$file > $(echo $file | sed 's/.out/.vtk/g')
+  col=$((col+1)) 
+done
+
+cat $1/section_default_?/Table/tieline.table $1/section_default_??/Table/tieline.table |\
+ sed 's/""/"0"/g' | grep -v -e "xml" -e "mole" | grep '"' | sed -e 's/[^"]*"\([^"]*\)"/\1 /g' -e 's+ */>++g' | awk '{print $2,$1,$3,$4,$5}' > alltielines.tmp
+
+cat - > tielines.vtk <<EOF
+# vtk DataFile Version 3.0
+vtk output
+ASCII
+DATASET POLYDATA
+EOF
+
+echo POINTS `cat alltielines.tmp | wc -l` float >> tielines.vtk
+awk '{print $2/'$2',$3+$4/2.,$4*sqrt(3.)/2.}' alltielines.tmp  >> tielines.vtk
+echo LINES `cat alltielines.tmp | wc -l | awk '{print $1/2,$1/2*3}'` >> tielines.vtk
+awk 'BEGIN {n=0} {getline; print 2,n,n+1; n+=2;}' alltielines.tmp  >> tielines.vtk
+
+#rm alltielines.tmp
+
diff --git a/glue/pwscf/runstruct_pwscf b/glue/pwscf/runstruct_pwscf
new file mode 100755
index 0000000..a1b3444
--- /dev/null
+++ b/glue/pwscf/runstruct_pwscf
@@ -0,0 +1,73 @@
+#!/bin/csh
+
+#goto here
+
+set strout="str_hint.out"
+
+if ( ! -e $strout ) then
+  set strout="str.out"
+endif
+
+if (! -e $strout ) then
+  echo str.out or str_hint.out does not exist
+  echo NOTE: runstruct_xxxx needs to be run within the subdirectory containing a structure.
+  exit 1
+endif
+
+set wrapfilename="pwscf.wrap"
+
+set wrapfile="$wrapfilename"
+if (! -e $wrapfile) then
+  set wrapfile="../$wrapfilename"
+  if (! -e $wrapfile) then
+    set wrapfile="../../$wrapfilename"
+    if (! -e $wrapfile) then
+      set wrapfile="../../../$wrapfilename"
+      if (! -e $wrapfile) then
+        echo You need a $wrapfilename file in $PWD , $PWD/.. , $PWD/../.. or $PWD/../../..
+        echo NOTE: $0 needs to be run within the numbered subdirectory.
+        exit 1
+      endif
+    endif
+  endif
+endif
+
+
+(  echo "   ibrav="`fixcell -b < $strout | head -1 | awk '{print 1+(index("cP cF cI hP hR tP tI oP oC oF oI mP mC aP",$1)-1)/3;}'` ;\
+  (cellcvrt -f < $strout | fixcell -b | tail -n +3 | head -3 ; echo 1 0 0 ; echo 0 1 0; echo 0 0 1 ) | cellcvrt -f -abc | head -1 | awk '{print "   a="$1; print "   b="$2; print "   c="$3; print "   cosbc="cos($4/360*2*3.1415926535897932384626433); print "   cosac="cos($5/360*2*3.1415926535897932384626433); print "   cosab="cos($6/360*2*3.1415926535897932384626433);}' ;  echo "   nat="`cellcvrt -f < $strout | tail -n +7 | wc -l` ;\
+  echo "   ntyp="`cellcvrt -f < $strout | tail -n +7 | awk '{print $4}' | sort -u | wc -l` \
+) >& pwsystem.tmp
+
+( echo "ATOMIC_POSITIONS (crystal)" ;\
+  cellcvrt -f < $strout | tail -n +7 | awk '{print "   " $4,$1,$2,$3;}' \
+) >& pwatom.tmp
+
+grep -q '[kK][pP][pP][rR][aA]' < $wrapfile
+if ( $status == 1 ) then
+  grep -q INSERTKPOINTS < $wrapfile
+  if ( $status == 0 ) then
+    echo Missing kppra token in $wrapfile
+    exit
+  endif
+endif
+set nbkp=`getvalue '[kK][pP][pP][rR][aA]' < $wrapfile`
+set nbat=`cellcvrt -pn < $strout`
+( echo "K_POINTS (automatic)" ; \
+  echo "   "`( echo $nbkp $nbat | awk '{print $1/$2}' ; cat $strout | cellcvrt -f | head -3 ) | kmesh -q -r` 0 0 0 \
+) >& pwkpoint.tmp
+
+awk '{if ($1=="INSERTSYSTEM") {system("cat pwsystem.tmp");} \
+      else if ($1=="INSERTATOMS") {system("cat pwatom.tmp");} \
+      else if ($1=="INSERTKPOINTS") {system("cat pwkpoint.tmp");} \
+      else {print $0;} \
+}' $wrapfile | grep -v -i kppra >! pwscf.in
+
+pw.x < pwscf.in > pwscf.out
+
+getlines -af 'Begin final coordinates' < pwscf.out > finalval.tmp
+
+getvalue 'total energy' < finalval.tmp | tail -n -1 | awk '{print $1*13.605698066}' > energy
+
+( getlines -jbt 'CELL_PARAMETERS' '^$' < finalval.tmp ; echo 1 0 0 ; echo 0 1 0 ; echo 0 0 1 ; getlines -jbt 'ATOMIC_POSITIONS' 'End' < finalval.tmp | awk '{print $2,$3,$4,$1}') | cellcvrt -sc=`getvalue alat < finalcoord.tmp` > str_relax.out
+
+#rm -f pwsysten.tmp pwatom.tmp pwkpoint.tmp finalval.tmp
diff --git a/glue/qe/example/INPUT/Mo.GTH_LDA.UPF b/glue/qe/example/INPUT/Mo.GTH_LDA.UPF
new file mode 100644
index 0000000..3e0f121
--- /dev/null
+++ b/glue/qe/example/INPUT/Mo.GTH_LDA.UPF
@@ -0,0 +1,3175 @@
+<UPF version="2.0.1">
+  <PP_INFO>
+    Generated in analytical, separable form
+    Author: Goedecker/Hartwigsen/Hutter/Teter
+    Generation date: Phys.Rev.B58, 3641 (1998); B54, 1703 (1996)
+    Pseudopotential type: NC
+    Element: Mo
+    Functional: PZ
+
+    Suggested minimum cutoff for wavefunctions:   0. Ry
+    Suggested minimum cutoff for charge density:   0. Ry
+    The Pseudo was generated with a Non-Relativistic Calculation
+    Local Potential: unknown format, L component and cutoff radius: -3   0.0000
+
+    Valence configuration: 
+    nl pn  l   occ       Rcut    Rcut US       E pseu
+
+    Generation configuration: not available.
+    Comment:
+    Info: automatically converted from CPMD format
+  </PP_INFO>
+  <!--                               -->
+  <!-- END OF HUMAN READABLE SECTION -->
+  <!--                               -->
+  <PP_HEADER generated="Generated in analytical, separable form"
+             author="Goedecker/Hartwigsen/Hutter/Teter"
+             date="Phys.Rev.B58, 3641 (1998); B54, 1703 (1996)"
+             comment="Info: automatically converted from CPMD format"
+             element="Mo"
+             pseudo_type="NC"
+             relativistic="no"
+             is_ultrasoft="F"
+             is_paw="F"
+             is_coulomb="F"
+             has_so="F"
+             has_wfc="F"
+             has_gipaw="F"
+             paw_as_gipaw="F"
+             core_correction="F"
+             functional="PZ"
+             z_valence="6.000000000000000E+000"
+             total_psenergy="0.000000000000000E+000"
+             wfc_cutoff="0.000000000000000E+000"
+             rho_cutoff="0.000000000000000E+000"
+             l_max="2"
+             l_max_rho="0"
+             l_local="-3"
+             mesh_size="1229"
+             number_of_wfc="0"
+             number_of_proj="6"/>
+  <PP_MESH dx="1.250000000000000E-002" mesh="1229" xmin="-7.000000000000000E+000" rmax="1.007185891221620E+002"
+zmesh="4.200000000000000E+001">
+    <PP_R type="real" size="1229" columns="4">
+ 2.171147537034563E-005  2.198457211116720E-005  2.226110398610910E-005  2.254111420383938E-005 
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+ 0.000000000000000E+000
+  </PP_RHOATOM>
+</UPF>
diff --git a/glue/qe/example/INPUT/W.GTH_LDA.UPF b/glue/qe/example/INPUT/W.GTH_LDA.UPF
new file mode 100644
index 0000000..6908600
--- /dev/null
+++ b/glue/qe/example/INPUT/W.GTH_LDA.UPF
@@ -0,0 +1,3285 @@
+<UPF version="2.0.1">
+  <PP_INFO>
+    Generated in analytical, separable form
+    Author: Goedecker/Hartwigsen/Hutter/Teter
+    Generation date: Phys.Rev.B58, 3641 (1998); B54, 1703 (1996)
+    Pseudopotential type: NC
+    Element:  W
+    Functional: PZ
+
+    Suggested minimum cutoff for wavefunctions:   0. Ry
+    Suggested minimum cutoff for charge density:   0. Ry
+    The Pseudo was generated with a Non-Relativistic Calculation
+    Local Potential: unknown format, L component and cutoff radius: -3   0.0000
+
+    Valence configuration: 
+    nl pn  l   occ       Rcut    Rcut US       E pseu
+
+    Generation configuration: not available.
+    Comment:
+    Info: automatically converted from CPMD format
+  </PP_INFO>
+  <!--                               -->
+  <!-- END OF HUMAN READABLE SECTION -->
+  <!--                               -->
+  <PP_HEADER generated="Generated in analytical, separable form"
+             author="Goedecker/Hartwigsen/Hutter/Teter"
+             date="Phys.Rev.B58, 3641 (1998); B54, 1703 (1996)"
+             comment="Info: automatically converted from CPMD format"
+             element=" W"
+             pseudo_type="NC"
+             relativistic="no"
+             is_ultrasoft="F"
+             is_paw="F"
+             is_coulomb="F"
+             has_so="F"
+             has_wfc="F"
+             has_gipaw="F"
+             paw_as_gipaw="F"
+             core_correction="F"
+             functional="PZ"
+             z_valence="6.000000000000000E+000"
+             total_psenergy="0.000000000000000E+000"
+             wfc_cutoff="0.000000000000000E+000"
+             rho_cutoff="0.000000000000000E+000"
+             l_max="2"
+             l_max_rho="0"
+             l_local="-3"
+             mesh_size="1273"
+             number_of_wfc="0"
+             number_of_proj="6"/>
+  <PP_MESH dx="1.250000000000000E-002" mesh="1273" xmin="-7.000000000000000E+000" rmax="9.908072350210804E+001"
+zmesh="7.400000000000000E+001">
+    <PP_R type="real" size="1273" columns="4">
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+  </PP_RHOATOM>
+</UPF>
diff --git a/glue/qe/example/INPUT/lat.in b/glue/qe/example/INPUT/lat.in
new file mode 100644
index 0000000..17ee178
--- /dev/null
+++ b/glue/qe/example/INPUT/lat.in
@@ -0,0 +1,5 @@
+3.155  3.155  3.155  90  90  90
+ 0.5   0.5   0.5
+-0.5   0.5   0.5
+-0.5  -0.5   0.5
+0.0  0.0  0.0  Mo,W
diff --git a/glue/qe/example/INPUT/qe.param b/glue/qe/example/INPUT/qe.param
new file mode 100644
index 0000000..401e95a
--- /dev/null
+++ b/glue/qe/example/INPUT/qe.param
@@ -0,0 +1,7 @@
+# The rule for make atomic_species card:
+# set the ppXXX as the name of certain line
+# then, write down the elemental symbol, mass
+# and pseudo-potential name info.
+
+ppW     W   183.80   W.GTH_LDA.UPF
+ppMo    Mo  12.011   Mo.GTH_LDA.UPF
diff --git a/glue/qe/example/README b/glue/qe/example/README
new file mode 100644
index 0000000..ad31e9b
--- /dev/null
+++ b/glue/qe/example/README
@@ -0,0 +1,5 @@
+This example is for the test of the interface between ATAT and Quantum-ESPRESSO code using Mo-W binary alloy in BCC structure.
+
+LDA-PZ is used as xc-functional and pseudo-potentials are generated in Goedecker/Hartwigsen/Hutter/Teter scheme. (ref.: Phys.Rev.B58, 3641 (1998); B54, 1703 (1996))
+
+The data and figures shown in "Result" directory are not the final converged results of calculation.
diff --git a/glue/qe/example/Result/Result.ps b/glue/qe/example/Result/Result.ps
new file mode 100644
index 0000000..cf51c0a
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+-0.500000 -0.500000 0.500000
+0.500000 -0.500000 -0.500000
+0.500000 -0.500000 0.500000 W
+end
+
diff --git a/glue/qe/example/Result/mapsrep.gnu b/glue/qe/example/Result/mapsrep.gnu
new file mode 100644
index 0000000..054e504
--- /dev/null
+++ b/glue/qe/example/Result/mapsrep.gnu
@@ -0,0 +1,40 @@
+set xlabel "concentration"
+set ylabel "energy"
+set title "Fitted Energies"
+plot [0:1] \
+'predstr.out' u 1:3 t "predicted" w p 2, \
+'fit.out' u 1:3 t  "known str" w p 1, \
+'gs.out' u 1:3 t "known gs" w linesp 3, \
+'newgs.out' u 1:3 t "predicted gs" w p 4
+pause -1
+set title "Calculated Energies"
+plot [0:1] \
+'fit.out' u 1:2 t  "known str" w p 5, \
+'gs.out' u 1:2 t "known gs" w linesp 6
+pause -1
+set title "Calculated and Fitted Energies"
+plot [0:1] \
+'fit.out' u 1:2 t  "calculated" w p 5, \
+'fit.out' u 1:3 t  "fitted" w p 1 
+pause -1
+set xlabel "diameter"
+set ylabel "energy"
+set title "ECI vs cluster diameter"
+set nokey
+set xzeroaxis
+set xtics ("pair" 0,"5" 5,"10" 10,"15" 15, "trip" 20,"5" 25,"10" 30,"15" 35, "quad" 40,"5" 45,"10" 50,"15" 55)
+plot [-5:60] 'clusinfo.out' u (($1-2)*20.+$2):($4)
+pause -1
+set title "Residuals of the fit (same order as in fit.out)"
+set xtics autofreq
+set ylabel "energy"
+set xlabel "line number in fit.out"
+plot 'fit.out' u 4
+pause -1
+set title "Fitted vs Calculated Energies"
+set ylabel "predicted energy"
+set xlabel "actual energy"
+set nokey
+plot \
+'fit.out' u 2:3 w p 1,x
+pause -1
diff --git a/glue/qe/example/Result/newgs.out b/glue/qe/example/Result/newgs.out
new file mode 100644
index 0000000..0d3e099
--- /dev/null
+++ b/glue/qe/example/Result/newgs.out
@@ -0,0 +1 @@
+0.250000 0.000000 -0.009420 ? ug
diff --git a/glue/qe/example/Result/predstr.out b/glue/qe/example/Result/predstr.out
new file mode 100644
index 0000000..6e43996
--- /dev/null
+++ b/glue/qe/example/Result/predstr.out
@@ -0,0 +1,46 @@
+0.333333 0.000000 0.010583 ? u
+0.666667 0.000000 -0.005158 ? u
+0.250000 0.000000 0.007859 ? u
+0.500000 0.000000 0.013487 ? u
+0.750000 0.000000 0.008574 ? u
+0.250000 0.000000 -0.002915 ? u
+0.500000 0.000000 -0.008062 ? u
+0.750000 0.000000 -0.002201 ? u
+0.250000 0.000000 -0.001069 ? u
+0.750000 0.000000 -0.000355 ? u
+0.250000 0.000000 0.002148 ? u
+0.500000 0.000000 0.002066 ? u
+0.750000 0.000000 0.002863 ? u
+0.250000 0.000000 -0.000746 ? u
+0.500000 0.000000 0.006137 ? u
+0.750000 0.000000 -0.000031 ? u
+0.250000 0.000000 0.003861 ? u
+0.750000 0.000000 0.004575 ? u
+0.200000 0.000000 0.006225 ? u
+0.400000 0.000000 0.008546 ? u
+0.400000 0.000000 0.010727 ? u
+0.600000 0.000000 0.008832 ? u
+0.600000 0.000000 0.011013 ? u
+0.800000 0.000000 0.007082 ? u
+0.200000 0.000000 -0.004682 ? u
+0.400000 0.000000 -0.008946 ? u
+0.400000 0.000000 -0.004501 ? u
+0.600000 0.000000 -0.008660 ? u
+0.600000 0.000000 -0.004215 ? u
+0.800000 0.000000 -0.003824 ? u
+0.200000 0.000000 -0.000659 ? u
+0.400000 0.000000 -0.009073 ? u
+0.400000 0.000000 0.007694 ? u
+0.600000 0.000000 -0.008787 ? u
+0.600000 0.000000 0.007979 ? u
+0.800000 0.000000 0.000198 ? u
+0.200000 0.000000 0.002368 ? u
+0.400000 0.000000 -0.000186 ? u
+0.400000 0.000000 0.007888 ? u
+0.600000 0.000000 0.000100 ? u
+0.600000 0.000000 0.008174 ? u
+0.800000 0.000000 0.003225 ? u
+0.200000 0.000000 -0.001025 ? u
+0.400000 0.000000 -0.001238 ? u
+0.600000 0.000000 -0.000952 ? u
+0.800000 0.000000 -0.000167 ? u
diff --git a/glue/qe/runstruct_qe b/glue/qe/runstruct_qe
new file mode 100755
index 0000000..c5e38bc
--- /dev/null
+++ b/glue/qe/runstruct_qe
@@ -0,0 +1,134 @@
+#!/bin/bash
+# This bash scrpit is for the interface between ATAT and Quantum-ESPRESSO v5.0
+# The final result will be in eV unit
+# Produced by GAO Zhe, Mater. Sci & Eng, Seoul Nat'l Univ., S. Korea
+# email to gaozhe1983(a)snu.ac.kr
+
+# Set the k-points density in reciprocal space
+KPPRA=1000
+
+# Set the command to run pw.x, for example,
+# if you wanna run it with 4 cores/cpus, set it
+# as "$MPI_PATH/mpirun -n 4 $QE_PATH/pw.x"
+PWCOMMAND="pw.x"
+
+# Set some calculation parameters here, which contents:
+# cut-off energy for wave-functions and charge density;
+# gaussian broadening parameter for smearing;
+# especially, the directory where restore your pseudo-potential files.
+# Definitely, you can directly set these and some other parameters
+# in the input file-creating part.
+########################################################################
+# Recommand from the official manual of Quantum-ESPRESSO:              #
+# for Norm-Conserving pseudo-potential, the cut-off for charge density #
+# does not need to be setted (or, 4 times of ecutwfc).                 #
+# But for ultrasoft pseudo-potential, set the cut-off for charge       #
+# density to 8~10 times of cut-off for wavefunctions.                  #
+########################################################################
+PseudoDIR=/usr/local/pseudo
+CUT_WFC=
+CUT_CHG=
+DEGAUSS=
+
+# Try to find the parameter setting file, which contents the 
+# information for species of elements
+# If this file does not exist, the script will stop
+ParamFile=qe.param
+if [ ! -e $ParamFile ]; then
+  ParamFile="../qe.param"
+  if [ ! -e $ParamFile ]; then
+    ParamFile="../../qe.param"
+    if [ ! -e $ParamFile ]; then
+     echo " Cannot find the param file qe.param, stop the code!"
+     exit 1
+    fi
+  fi
+fi
+
+# Create the fist part of input file for QE v5.0
+cat > pwscf.in <<EOF
+&control
+   calculation = 'vc-relax' ,
+   prefix = 'pwscf' ,
+   outdir = './temp/' ,
+   pseudo_dir = '$PseudoDIR/' ,
+   disk_io = 'none' ,
+   etot_conv_thr = 1.0d-10 ,
+   forc_conv_thr = 1.0d-5 ,
+/
+&system
+   ibrav = 0 ,
+   celldm(1) = 1.889725989 ,
+   ecutwfc = ${CUT_WFC} ,
+   ecutrho = ${CUT_CHG} ,
+   occupations = 'smearing' ,
+   smearing = 'mv' ,
+   degauss = ${DEGAUSS} ,
+EOF
+
+# Find the atom number and elements number
+# Then, write them into the input file
+NAT=`cellcvrt -f < str.out | tail -n +7 | wc -l`
+NTYPE=`cellcvrt -f < str.out | tail -n +7 | awk '{print $4}' | sort -u | wc -l`
+echo "   nat = $NAT , " >> pwscf.in
+echo "   ntyp = $NTYPE , " >> pwscf.in
+
+# Create the temp input file, which corresponds to
+# the second big part. After creating, it will be 
+# attached follow the former one and deleted.
+cat > pwscf.tmp <<EOF
+/
+&electrons
+   conv_thr = 1.0d-10 ,
+   diagonalization = 'david' ,
+   mixing_mode = 'plain' ,
+   startingpot = 'atomic' ,
+   startingwfc = 'atomic+random' ,
+   mixing_beta = 0.6 ,
+/
+&ions
+   ion_dynamics = 'bfgs' ,
+/
+&cell
+   cell_dynamics = 'bfgs' ,
+   cell_factor = 2.0 ,
+   press = 0.0 ,
+   press_conv_thr = 1.0d-3 ,
+/
+CELL_PARAMETERS alat
+EOF
+cat pwscf.tmp >> pwscf.in
+rm -f pwscf.tmp
+
+# Find and write the lattice vector information
+cat str.out | cellcvrt -c -sig=9 | tail -n +4 | head -3 >> pwscf.in
+
+# Find and write the information for element type, mass
+# and pseudo-potential files' name
+echo "ATOMIC_SPECIES" >> pwscf.in
+INT=1
+while [ "$INT" -le "$NTYPE" ]; do
+  KIND=pp`cellcvrt -f < str.out | tail -n +7 | awk '{print $4}' | sort -u | head -${INT} | tail -1`
+  grep "$KIND" $ParamFile | awk '{print "  " $2, $3, $4}' >> pwscf.in
+  let "$((INT++))"
+done
+
+# Find and write the atoms' position to input file
+echo "ATOMIC_POSITIONS angstrom" >> pwscf.in
+cat str.out | cellcvrt -c -sig=9 | tail -n +7 | awk '{print "  " $4,  $1,  $2,  $3 }' >> pwscf.in
+
+# Find the k-points mesh, the mesh will be created
+# by Monkhorst-Pack method
+echo "K_POINTS automatic" >> pwscf.in
+nbat=`cellcvrt -pn < str.out`
+echo "  " `( echo $KPPRA $nbat | awk '{print $1/$2}' ; cat str.out | cellcvrt -f | head -3 ) | kmesh -q -r`   0  0  0 >> pwscf.in
+
+# Run pw.x for calculation
+$PWCOMMAND < pwscf.in > pwscf.out
+
+# Abstract the final total energy to "energy" file
+# in the unit of eV
+FERy=`grep '!' pwscf.out | tail -1 | cut -c 35-50`
+FEeV=`echo "scale=15; $FERy*13.605698066" | bc -l`
+echo "$FEeV" > energy
+
diff --git a/glue/siesta/runstruct_siesta b/glue/siesta/runstruct_siesta
new file mode 100755
index 0000000..37d5e2d
--- /dev/null
+++ b/glue/siesta/runstruct_siesta
@@ -0,0 +1,415 @@
+#!/usr/bin/perl -w
+use strict;
+#use List::MoreUtils qw / pairwise/;
+use File::Temp qw/ tempfile tempdir /;
+use File::Copy;
+use Getopt::Long;
+
+my $conf = {"cleanup" => 0, "oute"=> "energy", "name" => "XYZ"};
+my $RUN_PREFIX = ""; #"mpirun --host node10,node11 -np 8";
+my $siesta = "siesta";
+my $PSEUDODIR = "/home/gkolesov/run/Pseudo/GGA";
+$PSEUDODIR    = $ENV{PSEUDODIR}     if $ENV{PSEUDODIR};
+$PSEUDODIR    = $ENV{SIESTA_PSEUDO} if $ENV{SIESTA_PSEUDO};
+
+my @argv_orig = @ARGV;
+GetOptions(
+        "c|cleanup!"    => \$conf->{cleanup},
+        "v|verbose!"    => \$conf->{verbose},
+        "n|dry!"        => \$conf->{dry},
+        "o|oute=s"      => \$conf->{oute},
+        "x|name=s"      => \$conf->{name},
+        "e|cmd=s"       => \$siesta,
+        "p|ppdir=s"     => \$PSEUDODIR,
+        "r|runprefix=s" => \$RUN_PREFIX,
+        "h|help!"       => \&print_usage_and_die,
+        );
+
+
+if(@ARGV>0){
+    my $remotecmd = pop @argv_orig;
+    print STDERR "ARGV: @ARGV\n";
+    $remotecmd  = "@ARGV" if @ARGV>1;
+    #$remotecmd = "node" unless defined $remotecmd;
+
+    exit( mysystem("$remotecmd runstruct_siesta @argv_orig") );
+
+}
+
+
+my $anumber = atom_number_table();
+
+my ($lvec,$atoms) = parse_strout("str.out");
+my $ddd =1;
+
+# make_fdf("/tmp/y", $lvec, $atoms);
+my $E=run_siesta($lvec,$atoms);
+if($E==99999.){
+    open(my $fw, '>', 'error') || die "Can not open file for writing: $!";
+    close $fw;
+}
+
+print "E = $E\n" if $conf->{verbose};
+unless($conf->{dry}){
+    open(my $fw, '>', $conf->{oute}) || die "Can not open file: $!";
+    print $fw $E;
+    close $fw;
+}
+
+sub make_fdf{
+    my ($fname,$lvec,$atoms) = @_;
+
+    my %h=();
+    my $k = 1;
+    foreach my $a (@$atoms){
+        $h{$a->{type}} = $k++ unless defined $h{$a->{type}};
+    }
+
+    my $acnt = scalar keys %h;
+
+    open(my $fw, '>', $fname) || die "Can not open file for writing: $!";
+    print $fw siesta_head();
+    print $fw "SystemLabel $conf->{name}\n";
+    print $fw "LatticeConstant 1.0 Ang\n";
+    print $fw "Number_of_species $acnt\n";
+    print $fw "NumberOfAtoms ",scalar @$atoms,"\n\n";
+    print $fw "%block Chemical_Species_label\n";
+    foreach my $t (sort {$h{$a} <=> $h{$b}} keys %h){
+        printf $fw "  %-2d %-3d %s\n", $h{$t}, $anumber->{$t}, $t;
+    }
+    print $fw "%endblock Chemical_Species_label\n\n";
+    print $fw "%block LatticeVectors\n";
+    foreach my $v (@$lvec){
+        printf $fw "  % -3.8f % -3.8f % -3.8f\n", @$v;
+    }
+    print $fw "%endblock LatticeVectors\n\n";
+    
+    print $fw "%block AtomicCoordinatesAndAtomicSpecies\n";
+    foreach my $a (@$atoms){
+        printf $fw "  % -3.8f % -3.8f % -3.8f %d\n", @{$a->{coord}},
+            $h{$a->{type}};
+    }
+    print $fw "%endblock AtomicCoordinatesAndAtomicSpecies\n";
+
+    close $fw;
+}
+
+
+
+
+sub get_energy{
+    my ($siestaout) = @_;
+
+    open(my $fh, $siestaout) || die "Can not open file: $!";
+    my $readtot = 0;
+    my $energy = 99999.;
+    while(<$fh>){
+        if($readtot){
+            if(/^siesta.*?Total\s*=\s*(\S+)/i){
+                $energy = $1;
+                last;
+            }
+            next;
+        }
+        $readtot=1 if /^siesta:\s*Final\s+energy/;
+
+    }
+    close $fh;
+    return $energy;
+}
+
+sub run_siesta{
+    my ($lvec,$atoms) = @_;
+    my $tdir = "siesta.$conf->{name}"; #tempdir(DIR => "./", CLEANUP => $conf->{cleanup});
+    mkdir $tdir || die "Can not mkdir $tdir : $!";
+    chdir $tdir || die "Can not chdir into dir : $!";
+
+    my $fname   = "$conf->{name}.fdf";
+    my $siestaout = "siesta.out";
+    make_fdf($fname, $lvec, $atoms);
+
+    my %atype = map {$_->{type} => 1}  @$atoms;
+    foreach my $a (keys %atype){
+        if(-e "$PSEUDODIR/$a.psf"){
+            copy("$PSEUDODIR/$a.psf", "$a.psf");
+        }
+        else{
+            die "No pseudopotential for element $a is found.\n";
+        }
+    }
+
+    my $cmd = "$RUN_PREFIX $siesta <  $fname > $siestaout";
+
+    mysystem($cmd);
+
+    my $E = get_energy($siestaout);
+
+    
+    chdir "../" || die "Can not chdir ../ : $!";
+    if($conf->{cleanup}){
+        system("/bin/rm -rf $tdir");
+    }
+
+    return $E;
+
+}
+
+
+sub mysystem{
+    if($conf->{dry} || $conf->{verbose}){
+        print STDOUT "@_\n";
+        return system("/bin/true",3) if $conf->{dry} && $conf->{verbose};
+        return 0 if $conf->{dry};
+    }
+    
+    return system(@_);
+}
+
+
+sub parse_strout{
+    my ($file) = @_;
+
+    open(my $fh, $file) || die "Can not open file: $!";
+    my @cvec = map {$_=<$fh>; [split] } (0..2);
+    my @lvec = map {$_=<$fh>; [split] } (0..2);
+
+    my @clvec = map {cvec2cart($_,\@cvec)} @lvec;
+
+    my @atoms = ();
+    while(<$fh>){
+        my @t = split /[\s,]+/;
+        my $a = pop @t;
+        my $v = cvec2cart(\@t,\@cvec);
+        push @atoms, {type => $a, coord => $v};
+
+    }
+    close $fh;
+
+    return (\@clvec,\@atoms);
+}
+
+sub cvec2cart{
+    my ($v,$cvec) = @_;
+    local $^W = 0;
+
+    #my @t=pairwise { [map {$a *$_} @$b] } @$v,@$cvec;
+    my @t = ();
+    for(my $i=0; $i<@$v; $i++){
+        my $a = $v->[$i];
+        my $b = $cvec->[$i];
+        push @t, [map {$a * $_} @$b];
+    }
+
+    my @l = ();
+    for(my $i=0; $i<3; $i++){
+        do { $l[$i]+=$_->[$i] } foreach @t;
+    }
+
+    return \@l;
+
+}
+
+sub atom_number_table{
+    my %t = (
+            "H"   => 1  ,
+            "He"  => 2  ,
+            "Li"  => 3  ,
+            "Be"  => 4  ,
+            "B"   => 5  ,
+            "C"   => 6  ,
+            "N"   => 7  ,
+            "O"   => 8  ,
+            "F"   => 9  ,
+            "Ne"  => 10 ,
+            "Na"  => 11 ,
+            "Mg"  => 12 ,
+            "Al"  => 13 ,
+            "Si"  => 14 ,
+            "P"   => 15 ,
+            "S"   => 16 ,
+            "Cl"  => 17 ,
+            "Ar"  => 18 ,
+            "K"   => 19 ,
+            "Ca"  => 20 ,
+            "Sc"  => 21 ,
+            "Ti"  => 22 ,
+            "V"   => 23 ,
+            "Cr"  => 24 ,
+            "Mn"  => 25 ,
+            "Fe"  => 26 ,
+            "Co"  => 27 ,
+            "Ni"  => 28 ,
+            "Cu"  => 29 ,
+            "Zn"  => 30 ,
+            "Ga"  => 31 ,
+            "Ge"  => 32 ,
+            "As"  => 33 ,
+            "Se"  => 34 ,
+            "Br"  => 35 ,
+            "Kr"  => 36 ,
+            "Rb"  => 37 ,
+            "Sr"  => 38 ,
+            "Y"   => 39 ,
+            "Zr"  => 40 ,
+            "Nb"  => 41 ,
+            "Mo"  => 42 ,
+            "Tc"  => 43 ,
+            "Ru"  => 44 ,
+            "Rh"  => 45 ,
+            "Pd"  => 46 ,
+            "Ag"  => 47 ,
+            "Cd"  => 48 ,
+            "In"  => 49 ,
+            "Sn"  => 50 ,
+            "Sb"  => 51 ,
+            "Te"  => 52 ,
+            "I"   => 53 ,
+            "Xe"  => 54 ,
+            "Cs"  => 55 ,
+            "Ba"  => 56 ,
+            "La"  => 57 ,
+            "Ce"  => 58 ,
+            "Pr"  => 59 ,
+            "Nd"  => 60 ,
+            "Pm"  => 61 ,
+            "Sm"  => 62 ,
+            "Eu"  => 63 ,
+            "Gd"  => 64 ,
+            "Tb"  => 65 ,
+            "Dy"  => 66 ,
+            "Ho"  => 67 ,
+            "Er"  => 68 ,
+            "Tm"  => 69 ,
+            "Yb"  => 70 ,
+            "Lu"  => 71 ,
+            "Hf"  => 72 ,
+            "Ta"  => 73 ,
+            "W"   => 74 ,
+            "Re"  => 75 ,
+            "Os"  => 76 ,
+            "Ir"  => 77 ,
+            "Pt"  => 78 ,
+            "Au"  => 79 ,
+            "Hg"  => 80 ,
+            "Tl"  => 81 ,
+            "Pb"  => 82 ,
+            "Bi"  => 83 ,
+            "Po"  => 84 ,
+            "At"  => 85 ,
+            "Rn"  => 86 ,
+            "Fr"  => 87 ,
+            "Ra"  => 88 ,
+            "Ac"  => 89 ,
+            "Th"  => 90 ,
+            "Pa"  => 91 ,
+            "U"   => 92 ,
+            "Np"  => 93 ,
+            "Pu"  => 94 ,
+            "Am"  => 95 ,
+            "Cm"  => 96 ,
+            "Bk"  => 97 ,
+            "Cf"  => 98 ,
+            "Es"  => 99 ,
+            "Fm"  => 100,
+            "Md"  => 101,
+            "No"  => 102,
+            "Lr"  => 103,
+            "Rf"  => 104,
+            "Db"  => 105,
+            "Sg"  => 106,
+            "Bh"  => 107,
+            "Hs"  => 108,
+            "Mt"  => 109,
+            "Ds"  => 110,
+            "Rg"  => 111,
+            "Cn"  => 112,
+            "Uut" => 113,
+            "Fl"  => 114,
+            "Uup" => 115,
+            "Lv"  => 116,
+            "Uus" => 117,
+            "Uuo" => 118
+    );
+    return \%t;
+}
+
+sub siesta_head{
+    foreach my $head ("siesta.wrap", "../siesta.wrap","../../siesta.wrap"){
+	if(-f $head){
+	    open(my $fh, $head) || die "Can not open $head: $!";
+	    local $/ = undef;
+	    my $t =  <$fh>;
+	    close $fh;
+	    return $t;
+	}
+    }
+
+    return <<SHEAD;
+DM.MixingWeight 0.01
+DM.Tolerance 0.001
+DM.NumberPulay 5
+# DM.Require.Energy.Convergence .true.
+# DM.Energy.Tolerance 0.01
+PAO.BasisSize dz
+SolutionMethod diagon
+AtomicCoordinatesFormat Ang
+MaxSCFIterations 1000
+SpinPolarized False
+MeshCutoff 4081.709348 eV
+LatticeConstant 1.0 Ang
+
+
+%block kgrid_Monkhorst_Pack
+5 0 0 0.5
+0 5 0 0.5
+0 0 5 0.5
+%endblock kgrid_Monkhorst_Pack
+
+MD.TypeOfRun            CG          # Type of dynamics:
+MD.VariableCell         .false.
+#MD.NumCGsteps           50
+#MD.NumCGsteps           1
+
+WriteKbands    .false.
+WriteBands     .false.
+UseSaveData True
+DM.UseSaveDM True
+SHEAD
+}
+
+sub print_usage_and_die{
+    print STDERR <<USAGE;
+    $0 [OPTION] [remotecmd host]
+    -v,  --verbose
+    -n,  --dry          Dry mode. Doesn't actually do anything, just
+                        says what it would do 
+    -c,  --cleanup      Remove siesta working directory (default=false)
+    -o,  --oute         File to write energy value into (default=energy)
+    -x,  --name         Siesta system name label and file prefix (default=XYZ)
+    -e,  --cmd          Siesta executable name (default=siesta)
+    -p,  --ppdir        Pseudopotential directory; can be set also with
+                        environment variables PSEUDODIR or SIESTA_PSEUDO
+    -r,  --runprefix    siesta run prefix, e.g. "mpirun -np 4"
+    -h,  --help         print this message
+
+AUTHOR:
+    Grigori Kolesov gkolesov@uwyo.edu
+
+EXAMPLE:
+    pollmach runstruct_siesta -e siesta.static -p ~/run/Pseudo/GGA 
+
+    If siesta.wrap file exists in the current directory or in ../ , or in 
+    ../../ the script will use it as a siesta input fdf file (and will add the
+    geometry and atomic specie setup), otherwise the default at the bottom of
+    this script will be used.
+
+    Note that the siesta.wrap file should not contain LatticeConstant and
+    SystemLabel fields which are also setup by the script.
+
+    If the ~/.machines.rc file is set up and contains something like
+    ssh node1  sar -u  1 1 | getvalue "Average:        all" + node -s node1
+    the script should be able to run siesta via "node" script / ssh.
+
+USAGE
+    exit(0);
+}
diff --git a/glue/tc/emc2tc b/glue/tc/emc2tc
new file mode 100755
index 0000000..40f451d
--- /dev/null
+++ b/glue/tc/emc2tc
@@ -0,0 +1,92 @@
+#!/bin/csh
+#if ( $#argv == 0 || x"$1" == "x-h" ) then
+if ( x"$1" == "x-h" ) then
+  cat - <<EOF
+emc2tc by Gautam Ghosh and Axel van de Walle
+Syntax: emc2tc [-h] [-g] [-p prefix]
+Converts Monte Carlo output from emc2 into an input file for the
+Parrot module of Thermocalc.
+-h prints this help.
+-g exports free energies (otherwise exports enthapies)
+-p specifies to prefix for all input and output file (default: data)
+Input files:
+  prefix_mc.in : emc2 output file
+  prefix_ref.in : file containing reference energies of the 2 elements
+                  (format: 2 numbers on one line)
+                  By default, the reference energies are 0 0
+  prefix_head.in : contains the thermocalc header to be prepended to the data.
+                   If nonexistent a skeleton of this file is created and the
+                   command terminates. This file must be edited before the
+                   command is to be run a second time, creating the output
+                    file.
+Output file: prefix_tc.out contains the thermocalc parrot input file.
+EOF
+  exit
+endif
+
+set prefix="data"
+
+set energy="HMR"
+
+while ( $#argv != 0 )
+  set theopt=`echo $1 | sed 's/=.*//g'`
+  switch ($theopt)
+    case "-p":
+        if ( "x$1" == "x$theopt" ) then
+            set prefix="$2"
+            shift
+        else
+            set prefix=`echo $1 | sed 's/^-p.//g'`
+        endif
+        breaksw
+    case "-g":
+        set energy="GMR"
+        breaksw
+    default:
+        break
+  endsw
+  shift
+end
+
+if ( ! -e ${prefix}_mc.in ) then
+  echo Could not open Monte Carlo data file ${prefix}_mc.in
+  echo Type emc2tc -h for more help
+  exit
+endif
+
+if ( ! -e ${prefix}_ref.in ) then
+  echo 0 0 >! ${prefix}_ref.in
+  echo ${prefix}_ref.in file created with 0 as reference energies.
+  echo Type emc2tc -h for more help
+endif
+
+if ( ! -e ${prefix}_head.in ) then
+  cat - >! ${prefix}_head.in <<EOF
+\$ Please edit ALL entries enclosed in {} (and remove the {} afterwards!)
+TABLE-HEAD {numeric_data_identifier}
+CREATE_NEW  @@,1
+\$ lattice is one of FCC, BCC or HCP
+CHANGE_STATUS PHASE {lattice}=FIX, 1
+SET-REF-STATUS {element_A} {lattice},,,,,,
+SET-REF-STATUS {element_B} {lattice},,,,,,
+SET-CONDITION T={temperature}, P=1E5, X({element_B})=@1
+\$ make sure that you use HMR for enthalpy and GMR for free energies
+EXPERIMENT $energy({lattice})=@2:{percent_error}%
+S-S-V Y({lattice},{element_B})=@1
+TABLE-VALUES
+EOF
+  echo File ${prefix}_head.in created. Please edit it before rerunning this command.
+  exit
+endif
+
+cat ${prefix}_head.in >! ${prefix}_tc.out
+
+if ( "$energy" == "GMR" ) then
+  awk '{print ((1+$4)/2), ($5+$2*$4)}' ${prefix}_mc.in | \
+  awk 'BEGIN {getline < "'${prefix}_ref.in'"; a=$1; b=$2} {print ($1), (($2-(1-$1)*a-($1*b))*96325)}' >> ${prefix}_tc.out
+else
+  awk '{print ((1+$4)/2), ($3+$2*$4)}' ${prefix}_mc.in | \
+  awk 'BEGIN {getline < "'${prefix}_ref.in'"; a=$1; b=$2} {print ($1), (($2-(1-$1)*a-($1*b))*96325)}' >> ${prefix}_tc.out
+endif
+
+echo TABLE-END >> ${prefix}_tc.out
diff --git a/glue/vasp/checkerr_vasp b/glue/vasp/checkerr_vasp
new file mode 100755
index 0000000..5d07edc
--- /dev/null
+++ b/glue/vasp/checkerr_vasp
@@ -0,0 +1,30 @@
+#!/bin/csh
+set thereiserr=0
+
+if (-e vasp.out.static) then
+  foreach errmsg ( "segmen" "SIGDEV" "cnorm" )
+    grep -i -q $errmsg vasp.out.static
+    if ( $status == 0 ) then
+      set thereiserr=1
+    endif
+  end
+endif
+
+if (-e vasp.out.relax) then
+  foreach errmsg ( "non-integer" )
+    grep -i -q $errmsg vasp.out.relax
+    if ( $status == 0 ) then
+      set thereiserr=1
+    endif
+  end
+endif
+
+if ( $thereiserr == 1 && x$1 == "x-e" ) then
+  echo "An error occured during this vasp run. Check vasp.out.static and vasp.out.relax for more information." >! error
+endif
+
+if ( $thereiserr == 1 && x$1 == "x-p" ) then
+  echo Error in `pwd`
+endif
+
+exit $thereiserr
diff --git a/glue/vasp/cleanvasp b/glue/vasp/cleanvasp
new file mode 100755
index 0000000..f3a4efb
--- /dev/null
+++ b/glue/vasp/cleanvasp
@@ -0,0 +1,17 @@
+#!/bin/csh
+rm -f CHG CHGCAR WAVECAR POTCAR
+rm -f EIGENVAL IBZKPT PCDAT XDATCAR
+rm -f INCAR POSCAR KPOINTS
+if ( -e TMPBROYD ) rm -f TMPBROYD
+if ( "x"$1 == "x-s" ) then
+  cat OUTCAR | awk 'BEGIN {v=1;} /FEWALD/ {v=0;} /EDIFF/ {v=1;} {if (v==1) print $0;}' | \
+               awk 'BEGIN {v=1;} /non-local-force/ {v=0;} /TOTAL-FORCE/ {v=1;} {if (v==1) print $0;}'>! OUTCAR.short
+  rm -f OUTCAR
+endif
+if ( "x"$1 == "x-v") then
+  rm -f CONTCAR OSZICAR OUTCAR vasp.out DOSCAR
+endif
+if ( "x"$1 == "x-f") then
+  rm -f CONTCAR
+  mv OSZICAR OSZICAR.done
+endif
diff --git a/glue/vasp/doberryvasp b/glue/vasp/doberryvasp
new file mode 100755
index 0000000..b30fe15
--- /dev/null
+++ b/glue/vasp/doberryvasp
@@ -0,0 +1,28 @@
+#!/bin/csh
+
+if ( ! -e berry ) then
+  mkdir berry
+endif
+
+cd berry
+
+if ( x$1 != "x-ex" ) then
+
+source ~/.ezvasp.rc
+cp -f ../str_relax.out str_hint.out
+runstruct_vasp -nr -w vasp_berry.wrap
+cp -f INCAR INCAR.berry
+grep -i -v -e LBERRY -e NPPSTR -e DIPOL INCAR.berry > INCAR
+$* $VASPCMD >& vaspc.out
+
+foreach axis ( 1 2 3 )
+  runstruct_vasp -nr -w vasp_berry.wrap
+  echo IGPAR  =  $axis >> INCAR
+  $* $VASPCMD >& vasp${axis}.out
+  cp -f OUTCAR OUTCAR_berry_$axis
+end
+
+endif
+
+set volume=`getvalue "volume of cell" < OUTCAR | tail -n -1`
+grep '<R>' OUTCAR_berry_? | getlines -bt 'Berry-Phase' 'ionic' | grep electron | sed 's/,//g' | awk '{x+=$4; y+=$5; z+=$6}; END {s=1.602176e-19*1e20/'$volume'; printf "%7.4f %7.4f %7.4f\n",s*x,s*y,s*z;}' >! ../dipol.out
diff --git a/glue/vasp/extract_vasp b/glue/vasp/extract_vasp
new file mode 100755
index 0000000..8a02e09
--- /dev/null
+++ b/glue/vasp/extract_vasp
@@ -0,0 +1,94 @@
+#!/bin/csh
+
+set oszicar=OSZICAR.static
+if ( ! -e $oszicar ) then
+  set oszicar=OSZICAR
+endif
+
+if ( ! -e $oszicar ) then
+  echo unable to open OSZICAR or OSZICAR.static
+  exit 1
+endif
+
+foreach tryposcar (CONTCAR.static CONTCAR POSCAR.static POSCAR )
+  set poscar=$tryposcar
+  if ( -e $poscar ) then
+    break
+  endif
+end
+
+if ( ! -e $poscar ) then
+  echo Cannot open CONTCAR.static or CONTCAR or POSCAR.static or POSCAR
+  exit 1
+endif
+
+set outcar=OUTCAR.static
+
+if ( ! -e $outcar ) then
+  if ( -e OUTCAR.static.gz ) then
+    gunzip OUTCAR.static.gz
+  else
+    set outcar=OUTCAR
+  endif
+endif
+
+if ( ! -e $outcar ) then
+  if ( -e OUTCAR.gz ) then
+    gunzip OUTCAR.gz
+  else
+    echo unable to open OUTCAR.static or OUTCAR
+    exit 1
+  endif
+endif
+
+getvalue F < $oszicar | tail -n -1 >! energy
+#getvalue E0 < $oszicar | tail -n -1 >! energy
+
+if ( -e atomlabel.tmp ) then
+  cat atomlabel.tmp | grep -v Va >! atoms_rep.tmp
+#  cat atomlabel.tmp | grep -v Vac >! atoms_rep.tmp
+else
+  grep TITEL $outcar | sed 's/.*=//g' | awk '{print $2}' | sed 's/_.*//g' >! atoms.tmp
+
+  tail -n +6 $poscar | head -1 | blanktonl >! rep.tmp
+  grep -q -e '[a-z]' -e '[A-Z]' rep.tmp
+  if ( $status == 0 ) then
+    tail -n +7 $poscar | head -1 | blanktonl >! rep.tmp
+  endif 
+  paste atoms.tmp rep.tmp | awk '{for (i=1; i<=$2+0; i++) {print $1;}}' >! atoms_rep.tmp
+  rm -f atoms.tmp rep.tmp
+endif
+
+tail -n +2 $poscar | getlines -jaf '^[DdCc]' | awk '{print $1,$2,$3}' | getlines -jbf '^ *$' | getlines -jbf 'Lattice' >! pos.tmp
+
+tail -n +2 $poscar | grep -q "^[cC]"
+if ( $status == 1 ) then
+  tail -n +2 $poscar | head -4 | awk 'BEGIN {getline; s=$1} {print s*$1,s*$2,s*$3}' >! str_relax.out
+  ( echo 1 0 0 ; echo 0 1 0 ; echo 0 0 1 ) >> str_relax.out
+else
+  ( echo 1 0 0 ; echo 0 1 0 ; echo 0 0 1 ) >! str_relax.out
+  tail -n +2 $poscar | head -4 | awk 'BEGIN {getline; s=$1} {print s*$1,s*$2,s*$3}' >> str_relax.out
+endif
+paste pos.tmp atoms_rep.tmp >> str_relax.out
+
+rm -f atoms_rep.tmp pos.tmp
+
+grep -q "TOTAL-FORCE" $outcar
+if ( $status == 0 ) then
+  tail -n +`cat $outcar | grep -n 'TOTAL-FORCE' | sed 's/:.*//g' | tail -n -1` $outcar | tail -n +3 | getlines -jbf '----' | awk '{print $4,$5,$6}' >! force.out
+else
+  echo Unable to find force output in $outcar - vasp run probably crashed.
+  touch error
+endif
+
+
+cat $outcar | grep "in kB" | tail -n -1 | sed 's/in kB//g' | awk '{print $1,$4,$6; print $4,$2,$5; print $6,$5,$3}' >! stress.out
+
+cat $outcar | getlines -bt "Following reciprocal coordinates:" "Following cartesian coordinates:" | tail -n +2 | awk '{if ($4!="") print $4;}' >! kweights.tmp
+cat $outcar | getlines -jbt "band No." '^$' >! eigen.tmp
+echo 501 `sort -n -k 2 eigen.tmp | head -1 | awk '{print $2}' ; sort -n -k 2 eigen.tmp | tail -n -1 | awk '{print $2}' ; getvalue NELECT < $outcar ; getvalue ISPIN < $outcar` >! dat.tmp
+
+awk 'BEGIN {getline < "dat.tmp"; Emin=$2; dE=0.05; m=int(($3-$2)/dE)+1; nelec=$4; if (NF==5) {s=$5} else {s=$6}; n=0; tw=0; while (getline < "kweights.tmp") {n++; w[n]=$1; tw+=$1;} maxn=n; n=0; for (i=0; i<=m; i++) dos[i]=0;} {if ($1==1) {n++;if (n>maxn) {n=1;}} dos[int(($2-Emin)/dE)]+=(3-s)*w[n]/tw/dE; } END {print nelec,dE,1.; for (i=0; i<=m; i++) {print dos[i];}}' eigen.tmp >! dos.out
+rm -f kweights.tmp eigen.tmp dat.tmp
+
+cat $outcar | getlines -jbt 'SECOND DERIVATIVES' 'eigenvalues' | sed 's/[0-9]*[XYZ]//g' | grep -v -e '\-\-\-\-' -e '^ *$' >! hessian.out
diff --git a/glue/vasp/ezvasp b/glue/vasp/ezvasp
new file mode 100755
index 0000000..ad9fc2b
--- /dev/null
+++ b/glue/vasp/ezvasp
@@ -0,0 +1,351 @@
+#!/bin/csh
+
+if ( ! -e ~/.ezvasp.rc ) then
+cat - >! ~/.ezvasp.rc <<EOF
+#!/bin/csh
+#enter name of vasp executable here
+set VASPCMD="vasp"
+#enter the directories containing the pseudopotentials here
+set POTLDA="/usr/local/lib/pot_lda"
+set POTGGA="/usr/local/lib/pot_gga"
+set POTPAWLDA="/usr/local/lib/paw_lda"
+set POTPAWGGA="/usr/local/lib/paw_gga"
+set POTPAWPBE="/usr/local/lib/paw_pbe"
+EOF
+cat - <<EOF
+I have created a default ~/.ezvasp.rc configuration file for you.
+Please edit it to match your vasp installation before rerunning ezvasp.
+EOF
+exit 1
+else
+  source ~/.ezvasp.rc
+endif
+
+if ( $#argv == 0 ) then
+  echo "Syntax: ezvasp [-options] input_file"
+  echo "-h: help"
+  echo "-c: cell patch"
+  echo "-s: do static run afterward"
+  echo "-n: do not run vasp"
+  echo "-p: specifies the vasp command (default: vasp)"
+  exit 1
+endif
+
+foreach option ( $* )
+  if (x$1 == "x-p") then
+    shift
+    set VASPCMD="$1"
+    shift
+  endif
+  if (x$1 == "x-h") then
+cat - <<EOF
+Syntax: ezvasp [-c] [-s] [-n] [-p "..."] input_file
+
+-c: Cell patch. This option will convert the cell you entered into a cell that has the symmetry needed for
+    vasp to work properly. The atom positions are altered correspondingly.
+
+-s: Static run. After the relaxations are completed, this option makes vasp start again, turning off relaxations
+    and turning on tetrahedron integration with bloech correction. Can acheive the same effect by
+    including DOSTATIC in the INCAR portion of the input file.
+
+-n: do Not run vasp. If you want to create the input files now and run them later, perhaps on another machine.
+
+-p: name of the vasp command ("vasp" by default). You can include addition prefix such as:
+    ezvasp -p "rsh remote.machine nice +5 /usr/local/bin/vasp" vasp.in
+
+Here is an example of input file:
+
+[INCAR]
+SYSTEM = FeNi
+ISPIN = 2
+PREC = HIGH
+ISMEAR = 1
+NSW=41
+SIGMA = 0.1
+IBRION = 2
+ISIF = 3
+ENMAX = 400
+EDIFF = 1e-6
+EDIFFG = 1e-4
+KPPRA = 1000
+USEPOT = PAWGGA
+DOSTATIC
+SUBATOM = s/Fe\$/Fe_h/g
+KSCHEME = GAMMA
+MAGATOM =
+
+[POSCAR]
+ SOME TITLE
+ 3.55
+  -.500000000     -.500000000    -1.000000000   
+   .500000000    -1.000000000     -.500000000   
+  -.500000000      .500000000     1.000000000   
+ 1 2
+ Direct
+  .33333     .33333     .00000     Fe+5
+  .00000     .00000     .00000     Vac
+  .66667     .66667     .00000     Fe-5
+
+End of example.
+
+Note that there 6 new tokens in the INCAR section.
+
+1) KPPRA stands for "K-Point Per Reciprocal Atom". This is a way to automatically set the k-point mesh for
+   a number of similar systems. Here is how it works. If you know that you need 500 k-points for a 2-atom
+   structure, then you type in 1000. If you now try a similar structure with 4 atoms, the code automatically
+   use 250 k-points. The mesh along the three axes is automatically chosen to make the mesh as uniform as possible.
+   (For the algorithm, see atat/src/kmesh.cc).
+   You can also specify KPPRA = UPDIR which indicates that the KPOINTS file
+   found one directory above should be used.
+   (This is useful for cell distorsions used in elastic constant calculations of constituent strain runs).
+   If this token is ommited, you need to specify a [KPOINT] section in the input file that contains what
+   you want the KPOINT file to be.
+
+2) DOSTATIC indicates that a static run must be done after the relaxation run (NSW tag is removed and the ISIF and IBRION
+   token are ajusted accordingly). The output files named *.relax contain the result of the (first)
+   relaxation run while the files named *.static contain the results of the (second) static run.
+   When DOSTATIC is not specified, all output files are named *.static , whether the VASP input parameters
+   allow relaxations or not.
+
+3) KSCHEME specifies the type mesh to use: Gamma shift or Monkorst-Pack. The default is Gamma if KSCHEME is ommited.
+
+4) MAGATOM is similar to the usual token MAGMOM used to specify the moment on each atom. The novelty is that you specify the
+   moments in the POSCAR section. (In version 3.15 and above, this token can be ommited. Having spins specified in the POSCAR
+   section turns this on automatically. It also set ISPIN=2 automatically.)
+   The usual MAGMOM token is still available (but you cannot use both MAGMOM and MAGATOM).
+
+5) USEPOT 
+   selects the potentials used: LDA GGA PAWLDA PAWGGA PAWPBE (or any other potential defined in .ezvasp.rc)
+   By default, LDA (without PAW) is used.
+   For backward compatibility, you can also use the tag DOGGA instead of USEPOT = GGA
+
+6) The SUBATOM token lets you specify a sed-like substitution command to be
+   applied to the name of the atomic species.
+   For instance, SUBATOM= s/Fe\$/Fe_h/g  will cause ezvasp to use the Fe_h
+   pseudopotential instead of the Fe one. Multiple SUBATOM token can be given,
+   one for each substitution. Don't forget the s/ and /g and the \$ after the first element name
+   (to avoid F matching Fe, or Y matching Yb).
+
+There are also familiar VASP tokens that are robustified. For instance ISTART = 2 does not work unless you force
+the FFT grid size to match the earlier run.
+To help with this, ezvasp fetches the right NGX,NGY,NGZ from the previous run's OUTCAR or CHGCAR in the current directory.
+
+There are new features in the POSCAR section as well.
+1) The line that specify the number of atoms (here 1 2) can be ommited (it is ignored).
+2) The atomic species are specified to the right of the atom positions.
+   The corresponding POTCAR are automatically copied. You can specify pseudopotentials like Li_h or O_s.
+3) The number following the species is the magnetic moment on the atom (if MAGMOM is in the INCAR section).
+   Identical species with different moments will be considered symmetrically distinct to allow for
+   symmetry-breaking relaxations.
+4) Do not specify "selective dynamics". It will be written to the INCAR file
+   automatically if you include T's and F's after the atom species, e.g.:
+    0.5 0.5 0.5 Al T T F
+5) The element "Vac" or "Va" stands for vacancy. It is ignored for everything but
+   to compute the k-point mesh with the KPPRA option.
+EOF
+    exit 1
+  endif
+  if (x$1 == "x-c") then
+    set latvectpatch
+    shift
+  endif
+  if (x$1 == "x-s") then
+    set dostatic
+    shift
+  endif
+  if (x$1 == "x-n") then
+    set norun
+    shift
+  endif
+  if (x$1 == "x-d") then
+    set debug
+    shift
+  endif
+end
+
+if (! -e $1) then
+  echo Cannot open $1
+  exit 1
+endif
+
+foreach mysection ( incar poscar )
+  grep -q -i '\['$mysection $1
+  if ( $status == 1 ) then
+    echo "No \[${mysection}\] section in input file."
+    exit 1
+  endif
+end
+
+sspp < $1 >! vaspin.tmp
+
+getlines -jaf "\[[Ii][Nn][Cc]" < vaspin.tmp | getlines -jbf "\\[" | grep -v '^[ 	]*$' | \
+  grep -v -i -e subatom -e magatom -e kppra -e kscheme -e dostat -e dogga -e usepot -e 'istart[ 	]*=[ 	]*2' >! INCAR
+
+grep -i subatom vaspin.tmp | sed 's/.*=//g' >! sed.tmp
+
+(getlines -jaf "\[[Pp][Oo][Ss]" < vaspin.tmp | getlines -jbf "\\[") | grep -v '^[ 	]*$' >! preposcar.tmp
+cat preposcar.tmp | sed -f sed.tmp >! poscar.tmp
+
+cat preposcar.tmp | tail -n +7 | awk '{print $4}' >! atomlabel.tmp1
+cat preposcar.tmp | tail -n +7 | awk '{print $4}' | sed -f sed.tmp >! atomlabel.tmp2
+paste atomlabel.tmp2 atomlabel.tmp1 | sort -k 1,1 -s | awk '{n=split($0,a); print a[n]}' >! atomlabel.tmp
+
+tail -n +3 poscar.tmp | head -3 >! oldcell.tmp
+
+set posmode=`head -6 poscar.tmp | tail -n -1`
+
+tail -n +7 poscar.tmp | awk '{print $5,$6,$7}' | grep -q '[TF]'
+if ( $status == 0 ) then
+  set seldyn
+endif
+
+if ($?latvectpatch) then
+  cat oldcell.tmp | fixcell -c >! newcell.tmp
+  cp -f newcell.tmp cell.tmp
+else
+  cp -f oldcell.tmp newcell.tmp
+  cp -f oldcell.tmp cell.tmp
+endif
+
+tail -n +6 poscar.tmp | head -1 | grep -q -i '^d'
+if ($status == 0 && $?latvectpatch) then
+  tail -n +7 poscar.tmp | \
+   awk 'BEGIN {for (i=1; i<=3; i++) {getline < "oldcell.tmp"; a[1,i]=$1; a[2,i]=$2; a[3,i]=$3; }} \
+       {c[1]=0; c[2]=0; c[3]=0; b[1]=$1; b[2]=$2; b[3]=$3; \
+        for (i=1; i<=3; i++) { \
+          for (j=1; j<=3; j++) {c[i]=c[i]+a[i,j]*b[j]} \
+        } \
+        print $4,c[1],c[2],c[3],$5,$6,$7}' | sort -k 1,1 -s >! vacpos.tmp
+    set posmode=Cartesian
+else
+    tail -n +7 poscar.tmp | awk '{print $4,$1,$2,$3,$5,$6,$7}' | sort -k 1,1 -s >! vacpos.tmp
+endif
+
+grep -v Va vacpos.tmp >! pos.tmp
+#grep -v Vac vacpos.tmp >! pos.tmp
+
+awk '{nb_atom[$1]++} END {for (atom in nb_atom) {print atom,nb_atom[atom]}}' pos.tmp | sort -k 1,1 -s >! atom.tmp
+( head -2 poscar.tmp ; \
+  cat cell.tmp ; \
+  echo `awk '{print $2}' atom.tmp` ; \
+  if ($?seldyn) echo Selective Dynamics ; \
+  echo $posmode ; \
+  awk '{print $2,$3,$4,$5,$6,$7,$1}' pos.tmp \
+) >! POSCAR
+
+grep -q -i dostat vaspin.tmp
+if ($status == 0) then
+  set dostatic
+endif
+
+grep -q -i kppra vaspin.tmp
+if ($status == 0) then
+  grep -q -i 'kppra *= *updir' vaspin.tmp
+  if ($status == 0) then
+    cp -f ../KPOINTS .
+  else
+    grep -q -i kscheme vaspin.tmp
+    if ($status == 0) then
+	set kscheme=`grep -i kscheme vaspin.tmp | sed 's/^.*=[ 	]*//g'`
+    else
+	set kscheme="Gamma"
+    endif
+    ( echo KPOINTS file ; echo 0 ; echo $kscheme ) >! KPOINTS
+    echo $kscheme | grep -q "^[Mm]"
+    if ( $status == 0 ) then  
+	( echo `grep -i kppra vaspin.tmp | sed 's/^.*=//g'` `cat vacpos.tmp | wc -l` | awk '{print $1/$2}' ; cat cell.tmp ) | kmesh -q -e >>! KPOINTS
+    else
+	( echo `grep -i kppra vaspin.tmp | sed 's/^.*=//g'` `cat vacpos.tmp | wc -l` | awk '{print $1/$2}' ; cat cell.tmp ) | kmesh -q -r >>! KPOINTS
+    endif
+    echo 0 0 0 >>! KPOINTS
+  endif
+else
+  (getlines -jaf "\[[Kk][Pp][Oo]" < vaspin.tmp | getlines -jbf "\\[") | grep -v '^[ 	]*$' >! KPOINTS
+endif
+
+grep -q -i dogga vaspin.tmp
+if ($status == 0) then
+  set POTPATH="$POTGGA"
+else
+  set POTPATH="$POTLDA"
+endif
+
+grep -q -i usepot vaspin.tmp
+if ($status == 0) then
+  echo set POTPATH=\$POT`grep -i usepot vaspin.tmp | tail -n -1 | sed -e 's/ *[^ =]*[ =]//g' -e 's/ *$//g'` > tmpez.sh
+  source tmpez.sh
+  rm -f tmpez.sh
+endif
+
+echo -n  >! POTCAR
+foreach element ( `sed 's/[+-].*$//g' atom.tmp | awk '{print $1}'` )
+  if ( -e $POTPATH/$element/POTCAR ) then
+    cat $POTPATH/$element/POTCAR >>! POTCAR
+  else
+    zcat $POTPATH/$element/POTCAR.Z >>! POTCAR
+  endif
+  if ( $status == 1 ) then
+    echo Cannot read $POTPATH/$element/POTCAR\*
+    exit 1
+  endif
+end
+
+awk '{print $1}' pos.tmp | sed 's/^[^-+]*//g' | awk '{print $1+0}' >! moment.tmp
+grep -q -i '[1-9]' moment.tmp
+if ( $status == 0 ) then
+  echo "ISPIN= 2" >>! INCAR
+  echo "MAGMOM= " `cat moment.tmp` >>! INCAR
+endif
+
+grep -q -i 'ISTART[ 	]*=[ 	]*2' vaspin.tmp
+if ($status == 0) then
+  if ( ( -e OUTCAR || -e CHGCAR ) && -e WAVECAR ) then
+    echo ISTART=1 >>! INCAR
+    if ( -e OUTCAR ) then
+      grep "dimension x,y,z NGX =" OUTCAR | head -n -1 | sed -e 's/   dimension x,y,z //g'  -e 's/ NG/\nNG/g' >>! INCAR
+    else
+      getlines -jaf '^ *$' < CHGCAR | head -n 1 | awk '{print "NGX = " $1; print "NGY = " $2; print "NGZ = " $3}' >>! INCAR
+    endif
+  else
+    echo ISTART=0 >>! INCAR
+  endif
+endif
+
+if (! $?debug ) then
+  rm -f sed.tmp cell.tmp oldcell.tmp newcell.tmp pos.tmp vacpos.tmp atom.tmp poscar.tmp moment.tmp cell.log atomlabel.tmp1 atomlabel.tmp2 preposcar.tmp vaspin.tmp >& /dev/null
+endif
+
+if (! $?norun ) then
+  echo | $VASPCMD >&! vasp.out
+
+  grep -q 'VERY BAD NEWS! internal error in subroutine IBZKPT' vasp.out
+  if ( $status == 0 ) then
+    cp INCAR INCAR.tmp
+    ( grep -v SYMPREC INCAR.tmp ; echo SYMPREC = 1e-7 ) >! INCAR
+    echo | $VASPCMD >&! vasp.out
+    rm -f INCAR.tmp
+  endif
+
+  if ($?dostatic) then
+    foreach file (INCAR POSCAR OSZICAR OUTCAR CONTCAR KPOINTS vasp.out)
+      cp -f $file ${file}.relax
+    end
+    cp -f CONTCAR POSCAR
+    cat INCAR.relax | \
+        grep -v -i ismear | \
+        grep -v -i isigma | \
+        grep -v -i nsw | \
+        grep -v -i ibrion | \
+        grep -v  -i isif >! INCAR
+    echo ISMEAR=-5 >>! INCAR
+    echo IBRION=-1 >>! INCAR
+    echo ISIF=2 >>! INCAR
+
+    echo | $VASPCMD >&! vasp.out
+  endif
+  foreach file (INCAR POSCAR OSZICAR OUTCAR CONTCAR KPOINTS vasp.out DOSCAR)
+    cp -f $file ${file}.static
+  end
+endif
+
+
diff --git a/glue/vasp/makefile b/glue/vasp/makefile
new file mode 100644
index 0000000..384b908
--- /dev/null
+++ b/glue/vasp/makefile
@@ -0,0 +1,5 @@
+BINDIR=$(HOME)/bin/
+
+install:
+	../../safecp ezvasp runstruct_vasp $(BINDIR)
+	../../safecp cleanvasp extract_vasp checkerr_vasp robustrelax_vasp $(BINDIR)
diff --git a/glue/vasp/readme b/glue/vasp/readme
new file mode 100644
index 0000000..3444f8c
--- /dev/null
+++ b/glue/vasp/readme
@@ -0,0 +1,12 @@
+This directory contains what is needed to glue maps and vasp together.
+
+Here are the functions of each file
+
+runstruct_vasp: main script that does everything needed to get the energy of
+                a structure. It needs the files below.
+cleanvasp: cleanup the results of a vasp run
+ezvasp:    user-friendly front-end to vasp (ezvasp -h for help)
+ezvasp.txt: help file printed by ezvasp -h must reside where ezvasp is.
+vasp.wrap: A file called vasp.wrap residing in the directory where maps is
+           started is needed to specify the parameters of the all runs.
+           This is an example of such file.
diff --git a/glue/vasp/robustrelax_vasp b/glue/vasp/robustrelax_vasp
new file mode 100755
index 0000000..2d2439d
--- /dev/null
+++ b/glue/vasp/robustrelax_vasp
@@ -0,0 +1,524 @@
+#!/bin/bash
+dohelp=0
+cutoff="0"
+cmdsuffix=""
+volrelaxcommand="runstruct_vasp -w vaspvol.wrap"
+relaxcommand="runstruct_vasp -w vasp.wrap"
+chaincommand="runstruct_vasp -w vaspneb.wrap"
+staticcommand="runstruct_vasp -w vaspstatic.wrap"
+infdetcommand="runstruct_vasp -p -w vaspid.wrap"
+doid=0
+idopt="-d"
+idf="0.5"
+idja="0.0"
+idjc="0.0"
+doneb=0
+doextract=0
+nimage=6
+dovib=0
+makevaspfiles=0
+contif=0
+
+if [[ $1 == "" || $1 == "-h" ]]
+then
+    cat - <<EOF
+This command implements the "inflection-detection" method introduced in
+A. van de Walle, Q. Hong, S. Kadkhodaei and R. Sun, "The free energy of mechanically unstable phases"
+Nat. Com. 6, 7559 (2015) doi:10.1038/ncomms8559 .
+and
+A. van de Walle and S. Kadkhodaei and R. Sun and Q.-J. Hong, "Epicycle method for elasticity limit calculations",
+Phys. Rev. B 95 144113 (2017) doi:10.1103/PhysRevB.95.144113 .
+
+It calculates the energy of a structure that is potentially mechanically unstable.
+In a nutshell: the method finds either a local minimum (for a mechanically stable phase)
+or the inflection point on a path joining the unrelaxed and fully relaxed structures
+(for a mechanically unstable phase).
+
+Syntax: robustrelax_vasp [options] command_prefix
+where options are
+  -id             Inflection Detection method
+  -idop "options" Options passed to the infdet command.
+  -neb            Use the Nudged Elastic Band method to find minimum energy path
+                  Otherwise: simply interpolate linearly.
+  -ex             Only extract data form VASP files. Do not run anything.
+  -c  [real]      Relaxation magnitude cutoff needed to activate robust relax algorithm (default: 0).
+  -ni [integer]   Number of images in the minimum energy path (default: 6).
+  -rc [string]    Command for full relaxation          (Default: runstruct_vasp -w vasp.wrap).
+  -vc [string]    Command for volume only relaxation   (Default: runstruct_vasp -w vaspvol.wrap).
+  -cc [string]    Command for chain (neb) calculations (Default: runstruct_vasp -w vaspneb.wrap).
+  -sc [string]    Command for static runs              (Default: runstruct_vasp -w vaspstatic.wrap).
+  -ic [string]    Command for inflection-detection runs (-id option) (Default: runstruct_vasp -p -w vaspid.wrap).
+  -idf [real]     Starting point fraction for inflection detection (default: 0.5)
+  -ja
+  -jc             By how much to jitter atoms (-ja) and cell parameters (-jt) for the initial conditions
+                  for inflection-detection method.
+  -vib            Update vibrational data in svib_ht file from vol_0/svib_ht file.
+  -mk             Make auxiliary vasp input files (vaspvol.wrap, vaspneb.wrap, vaspstatic.wrap, vaspf.wrap) from vasp.wrap.
+                  Do not run anything.
+  -cln            clean files for a full restart.
+  -cip            continue (an prior run) if possible (only implemented for -id algorithm).
+  -d              Use all defaults values.
+  -h              Display more help.
+  command_prefix  Prefix needed for vasp to run on a remote machine or in parallel (e.g. mpirun).
+
+Note: the commands specified by -rc,-vc,-cc,-sc can be set to empty "" to skip the corresponding
+  calculation step (useful to restart an aborted run).
+EOF
+    if [[ $1 == "" ]]
+    then
+	exit
+    fi
+fi
+while [[ $1 != "" ]]
+do
+    if [[ $1 == "-d" ]]
+    then
+	echo -n
+    elif [[ $1 == "-h" ]]
+    then
+	dohelp=1
+    elif [[ $1 == "-mk" ]]
+    then
+	makevaspfiles=1
+    elif [[ $1 == "-cln" ]]
+    then
+	clnrestart=1
+    elif [[ $1 == "-vib" ]]
+    then
+	dovib=1
+    elif [[ $1 == "-cc" ]]
+    then
+	shift
+	chaincommand="$1";
+    elif [[ $1 == "-rc" ]]
+    then
+	shift
+	relaxcommand="$1";
+    elif [[ $1 == "-vc" ]]
+    then
+	shift
+	volrelaxcommand="$1";
+    elif [[ $1 == "-sc" ]]
+    then
+	shift
+	staticcommand="$1";
+    elif [[ $1 == "-ic" ]]
+    then
+	shift
+	infdetcommand="$1";
+    elif [[ $1 == "-cip" ]]
+    then
+	contif=1;
+    elif [[ $1 == "-c" ]]
+    then
+	shift
+	cutoff=$1
+    elif [[ $1 == "-ni" ]]
+    then
+	shift
+	nimage=$1
+    elif [[ $1 == "-id" ]]
+    then
+	doid=1
+    elif [[ $1 == "-idop" ]]
+    then
+	shift
+	idopt="$1"
+    elif [[ $1 == "-idf" ]]
+    then
+	shift
+	idf="$1"
+    elif [[ $1 == "-ja" ]]
+    then
+	shift
+	idja="$1"
+    elif [[ $1 == "-jc" ]]
+    then
+	shift
+	idjc="$1"
+    elif [[ $1 == "-neb" ]]
+    then
+	doneb=1
+    elif [[ $1 == "-ex" ]]
+    then
+	doextract=1
+    else
+	cmdsuffix="$*"
+	break
+    fi
+    shift
+done
+
+if [[ $dohelp == 1 ]]
+then
+    cat - <<EOF
+
+This command does the following:
+1) Fully relax the structure (in str_hint.out or str.out) to create str_relax.out,
+   just like runstruct_vasp.
+2) If the relaxation cutoff (-c=...) no exceeded, stop. Typically, should be set to -c=0.05.
+3) Relax the volume only of structure in str_sup.out or str.out. Results are in directory 00/
+4) Do a neb (-neb) or infection detection (-id) calculation between the two structures obtained in step 1 and 3
+   or just a linear interpolation between them (if no -neb or -id). Results are in directories ??/
+   Note that you need VTST Tools from http://theory.cm.utexas.edu/vtsttools/ for the neb method
+   with variable cell shape.
+5) Do static calculations in each directory ??/
+6) Find the inflection point on the path optimized in step 4. If it does not exist, find the
+   minimum energy along that path.
+7) Report the energy found in 6 in the file energy and the corresponding geometry in str_relax.out
+
+Notes:
+1) str_beg.out and str_end.out contain the extremities of the path.
+   If you want to restart from scratch, delete these files.
+2) For high symmetry phases (e.g. bcc,fcc,hcp) you may need to break the symmetry of the phase for it to relax.
+   For that purpose, you can use, e.g.,
+      symbrklib W fcc bcc
+   or
+      cellcvrt -ja=0.01 -jc=0.01 < str.out > str_hint.out .
+   Sometimes a supercell is needed (a phonon analysis will tell you that - or symbrklib for bcc,fcc,hcp).
+EOF
+    exit
+fi
+
+if [[ $makevaspfiles == 1 ]]
+then
+    if [[ ! -e vasp.wrap ]]
+    then
+	echo Please provide a vasp.wrap file.
+	exit
+    fi
+    grep -v -i -e ISIF -e DOSTATIC vasp.wrap > vaspvol.wrap
+    echo ISIF = 7 >> vaspvol.wrap
+    grep -v -i -e  ISMEAR -e SIGMA -e NSW -e IBRION -e ISIF -e DOSTATIC vasp.wrap > vaspstatic.wrap
+    cat - >> vaspstatic.wrap <<EOF
+ISMEAR = -5
+IBRION = -1
+ISIF = 2
+EOF
+    grep -v -i -e IBRION -e DOSTATIC vasp.wrap > vaspneb.wrap
+    echo IMAGES = $(( nimage -2 )) >> vaspneb.wrap
+	cat - >>vaspneb.wrap <<EOF
+SPRING = -5
+LCLIMB = .FALSE.
+LNEBCELL = .TRUE.
+IBRION = 3
+POTIM = 0
+EDIFFG = -5e-2
+IOPT = 3
+EOF
+    grep -v -i -e NSW -e IBRION -e ISIF -e DOSTATIC vasp.wrap > vaspf.wrap
+    cat - >> vaspf.wrap <<EOF
+LREAL = AUTO
+ICHARG = 1
+ISTART = 2
+IBRION = -1
+ISIF = 2
+EOF
+    grep -v -i -e NSW -e IBRION -e ISIF -e DOSTATIC -e KPPRA -e EDIFF -e EDIFFG vasp.wrap > vaspid.wrap
+    cat - >> vaspid.wrap <<EOF
+IBRION = -1
+ISIF = 2
+ICHARG = 1
+KPPRA = UPDIR
+ISYM = 0
+EDIFF = 1e-5
+ISTART = 2
+EOF
+    exit
+fi
+
+if [[ $clnrestart == 1 ]]
+then
+    rm str_beg.out str_end.out
+    rm -r [0-9][0-9]
+    exit
+fi
+
+if [[ $contif == 1 ]]
+then
+    if [[ -e OSZICAR && ! -e str_relax.out ]]
+    then
+	runstruct_vasp -ex
+	rm -f error
+	if [[ -e str_relax.out ]]
+	then
+	    if [[ -e str_hint.out ]]
+	    then
+		cp str_hint.out str_hint.out.org
+	    fi
+	    echo Re-relaxing pre-relaxed geometry...
+	    mv -f str_relax.out str_hint.out
+	fi
+    fi
+    if [[ -e str_end.out ]]
+    then
+	relaxcommand="";
+	echo Skipping relax step...
+	if [[ -e str_beg.out ]]
+	then
+	    volrelaxcommand="";
+	    echo Skipping volume relax step...
+	    if [[ -e 01/cstr_relax.out ]]
+	    then
+		infdetcommand="";
+		echo Skipping inflection detection step...
+		diff 01/cstr_relax.out str_relax.out > /dev/null
+		if [[ $? == 0 ]]
+		then
+		    staticcommand="";
+		    echo Skipping static run step...
+		fi
+	    fi
+	fi
+    fi
+fi
+
+if [[ $dovib == 1 ]]
+then
+    for subdir in vol_0 smsqs/vol_0
+    do
+	if [[ -e ${subdir}/svib_ht ]]
+	then
+	    if [[ ! -e confmult.in ]]
+	    then
+		echo using scaled ${subdir}/svib_ht
+		echo `cat ${subdir}/svib_ht` `cellcvrt -pn < str.out` `cellcvrt -pn < ${subdir}/str_relax.out` | awk '{print $1*$2/$3}' > svib_ht
+	    else
+		echo using scaled ${subdir}/svib_ht and confmult.in
+		echo `cat ${subdir}/svib_ht` `cellcvrt -pn < str.out` `cellcvrt -pn < ${subdir}/str_relax.out` `cat confmult.in` | awk '{print $1*$2/$3+$2*log($4)}' > svib_ht
+	    fi
+	    exit
+	fi
+    done
+    echo No svib_ht file in `pwd`/vol_0 or `pwd`/smsqs/vol_0
+    exit
+fi
+
+
+if [[ $doextract == 0 ]]
+then
+    if [[  $relaxcommand != "" ]]
+    then
+	echo $relaxcommand $cmdsuffix
+	$relaxcommand $cmdsuffix
+    fi
+    if [[ -e error ]]
+    then
+	echo Error during relaxation run.
+	exit 1
+    fi
+
+    relmag=`checkrelax -1`
+
+#    if [[ ! (( $relmag > $cutoff || -e str_sup.out )) ]]
+    if [[ ! (( $relmag > $cutoff )) ]]
+    then
+	if [[ $relaxcommand != "" ]]
+	then
+	    mv energy energy_sup
+	    echo `cat energy_sup` `cellcvrt -pn < str.out` `cellcvrt -pn < str_relax.out` | awk '{print $1*$2/$3}' > energy
+	fi
+    else
+	if [[ $relaxcommand != "" ]]
+	then
+	    mv energy energy_end
+	    if [[ ! -e str_end.out ]]
+	    then
+		cp str_relax.out str_end.out
+	    fi
+	fi
+	mkdir 00
+	if [[ $volrelaxcommand != "" ]]
+	then
+	    if [[ -e str_sup.out ]]
+	    then
+		cp str_sup.out 00/str.out
+	    else
+		cp str.out 00/
+	    fi
+	    cd 00
+	    echo "Now working in" `pwd`
+	    echo $volrelaxcommand $cmdsuffix
+	    $volrelaxcommand $cmdsuffix
+	    if [[ -e error ]]
+	    then
+		echo Error during static run in 00/
+		touch ../error
+		exit 1
+	    fi
+	    cd ..
+	fi
+	if [[ ! -e str_beg.out ]]
+	then
+	    cp 00/str_relax.out str_beg.out
+	fi
+	if [[ $doid == 1 ]]
+	then
+	    if [[ ! -e KPOINTS ]]
+	    then
+		cp KPOINTS.static KPOINTS
+	    fi
+
+	    mkdir 01
+	    if [[ -e 01/str_hint.in ]]
+	    then
+		cp 01/str_hint.in 01/str.in
+	    else
+		strpath -s1=str_beg.out -s2=str_end.out -f=${idf} | cellcvrt -ja=$idja -jc=$idjc > 01/str.in
+	    fi
+	    if [[ $infdetcommand != "" ]]
+	    then
+		pushd 01 > /dev/null
+		echo "Now working in" `pwd`
+		if [[ -e str_hint.in ]]
+		then
+		    cp str_hint.in str.in
+		fi
+		if [[ -e busy ]]
+		then
+		    rm busy
+		fi
+		echo Running infdet $idopt
+		rm -f error stop busy
+                if [[ -e infdet.log ]]
+                then
+                    for (( baknum=1 ; ; baknum++ ))
+                    do
+                        if [[ ! -e infdet.save${baknum} ]]
+                        then
+                            cp infdet.log infdet.save${baknum}
+                            break;
+                        fi
+                    done
+                fi
+		( infdet $idopt > infdet.log ; if [[ $? == 1 ]] ; then touch error ; fi ; touch stop )  &
+		while [[ 1 ]]
+		do
+		    while [[ ! -e busy && ! -e stop && ! -e error ]]
+		    do
+			sleep 2
+		    done
+		    if [[ -e stop || -e error ]]
+		    then
+			break
+		    fi
+		    echo vasp
+		    rm stress.out force.out > /dev/null
+		    $infdetcommand $cmdsuffix
+		    cat stress.out force.out
+		    rm busy
+		    echo waiting
+		done
+		rm -f stop busy
+		if [[ -e error ]]
+		then
+                    echo Error during inflection detection run in 01/
+		    touch ../error
+                    exit 1
+		fi
+		if [[ ! -e cstr_relax.out ]]
+		then
+		    cp str_current.out cstr_relax.out
+		fi
+		popd
+	    fi
+	    if [[ $staticcommand != "" ]]
+	    then
+		pushd 01
+		cp cstr_relax.out str.out
+		echo "$staticcommand $cmdsuffix"
+		$staticcommand $cmdsuffix
+		popd
+	    fi
+            if [[ -e error ]]
+            then
+                echo Error during static run in 01/
+                exit 1
+            fi
+	    echo `cat 01/energy` `cellcvrt -pn < str.out` `cellcvrt -pn < 01/str_relax.out` | awk '{print $1*$2/$3}' > energy
+	    ( echo `cellcvrt -pn < str.out` `cellcvrt -pn < 01/str_relax.out` ; cat 01/dos.out )| awk 'BEGIN {getline; sc=$1/$2; getline; print  $1*sc,$2,$3} {print $1*sc;}' > dos.out
+	    cp 01/cstr_relax.out str_relax.out
+	    exit 0
+	elif [[ $doneb == 1 ]]
+	then
+	    strpath -s1=str_beg.out -s2=str_end.out -ni=$nimage
+	    if [[ $chaincommand != "" ]]
+	    then
+		lastdir=`ls -d -1 ?? | sort -n | tail -n -1`
+		cp ${lastdir}/str.out ${lastdir}/str_relax.out
+
+		echo "$chaincommand -nr"
+		foreachfile str.out "$chaincommand -nr"
+		for file in POTCAR KPOINTS INCAR vasp.in
+		do
+		    rm ??/${file}
+		done
+		echo  $chaincommand "$cmdsuffix"
+		$chaincommand "$cmdsuffix"
+		foreachfile str.out "$chaincommand -ex"
+		foreachfile str_relax.out cp str_relax.out str_hint.out
+		foreachfile str_relax.out cp OSZICAR OSZICAR.neb
+		cp OUTCAR OUTCAR.neb \; gzip OUTCAR.neb
+		if [[ $staticcommand != "" ]]
+		then
+		    echo "$staticcommand $cmdsuffix"
+		    foreachfile str_relax.out "$staticcommand $cmdsuffix"
+		fi
+	    fi
+	else
+	    strpath -s1=str_beg.out -s2=str_end.out -ni=$nimage
+	    if [[ $volrelaxcommand != "" ]]
+	    then
+		echo "$volrelaxcommand $cmdsuffix"
+		foreachfile str.out "$volrelaxcommand $cmdsuffix"
+	    fi
+	    if [[ $staticcommand != "" ]]
+	    then
+		echo "$staticcommand $cmdsuffix"
+		foreachfile str_relax.out "$staticcommand $cmdsuffix"
+	    fi
+	fi
+    fi
+fi
+if [[ $doextract == 1 || (( $relmag > $cutoff || -e str_sup.out )) ]]
+then
+    if [[ ! -e 00 ]]
+    then
+	runstruct_vasp -ex
+	cp energy energy_end
+	echo `cat energy_end` `cellcvrt -pn < str.out` `cellcvrt -pn < str_relax.out` | awk '{print $1*$2/$3}' > energy
+    else
+	if [[ ! -e energy_end ]]
+	then
+	    cp energy energy_end
+	fi
+	lastenergy=`ls -d -1 ?? | sort -n | tail -n -1`
+#echo $lastenergy
+	if [[ ! -e ${lastenergy}/energy ]]
+	then
+	    cp energy_end ${lastenergy}/energy
+	fi
+	((curnimage=lastenergy+0))
+#echo $curnimage
+	cat `ls -1 ??/energy | sort -n` > epath.out
+#    cat epath.out | strpath -ci > energy
+	echo `cat epath.out | strpath -ci` `cellcvrt -pn < str.out` `cellcvrt -pn < str_beg.out` | awk '{print $1*$2/$3}' > energy
+	iploc=$(cat epath.out | strpath -cil | awk '{print $1*('$curnimage')}')
+#echo $iploc
+	dirb=$(echo $iploc | awk '{n=int($1); printf("%02i",n)}')
+#echo $dirb
+	if [[ $iploc == $curnimage ]]
+	then
+#echo cp only
+	    cp ${dirb}/str_relax.out .
+	else
+	    dire=$(echo $iploc | awk '{n=int($1)+1; printf("%02i",n)}')
+#echo $dire
+	    frac=$(echo $iploc | awk '{print $1-int($1);}')
+#echo $frac
+	    strpath -f=${frac} -s1=${dirb}/str_relax.out -s2=${dire}/str_relax.out > str_relax.out
+	    echo	strpath -f=${frac} -s1=${dirb}/str_relax.out -s2=${dire}/str_relax.out 
+	fi
+    fi
+
+fi
diff --git a/glue/vasp/runstruct_vasp b/glue/vasp/runstruct_vasp
new file mode 100755
index 0000000..bfa1aee
--- /dev/null
+++ b/glue/vasp/runstruct_vasp
@@ -0,0 +1,142 @@
+#!/bin/csh
+
+set wrapfilename="vasp.wrap"
+set maxdepth=5
+
+while ( $#argv != 0 )
+  switch ("$1")
+    case "-h":
+      cat - <<EOF
+runstruct_vasp [-w file] [-d depth] [-p] [-lu] [-ng] [-nr] [-ex] cmdprefix
+  where file is an optional alternate wrap file (default: vasp.wrap)
+    If the wrap file is not found in the current directory,
+    it searches in the parent directories, up to number specified by depth (default is 5).
+    For a description of the syntax of the vasp.wrap file, type
+     ezvasp -h
+    and look for options under the '[INCAR]' section.
+
+  -p means preserve vasp output file
+  -lu means look up one directory for WAVECAR to use as starting point.
+  -ng means do not generate a vasp.in file, use the existing one.
+  -nr means do not run vasp, just generate input files
+  -ex means do not generate vasp.in, do not run vasp, but extract info from vasp output file
+  cmdprefix is the prefix needed for vasp to run on a remote machine,
+            such as "node -s node2" 
+EOF
+      exit 1
+      breaksw
+    case "-w":
+      set wrapfilename="$2"
+      shift
+    breaksw
+    case "-d":
+      set maxdepth="$2"
+      shift
+    breaksw
+    case "-p":
+      set preservefiles
+    breaksw
+    case "-lu":
+      set lookup
+    breaksw
+    case "-ng":
+      set notgenvaspin
+    breaksw;
+    case "-nr":
+      set notrunvasp
+    breaksw;
+    case "-ex":
+      set extractonly
+    breaksw;
+    default:
+      break;
+  endsw
+  shift
+end
+
+if ( ! $?extractonly ) then 
+
+  if ( ! -e ~/.ezvasp.rc ) then
+    ezvasp
+    exit
+  else
+    source ~/.ezvasp.rc
+  endif
+
+  if (! $?notgenvaspin ) then
+    set strout="str_hint.out"
+    if ( ! -e $strout ) then
+      set strout="str.out"
+    endif
+
+    if (! -e $strout ) then
+      echo str.out or str_hint.out does not exist
+      echo NOTE: runstruct_vasp needs to be run within the subdirectory containing a structure.
+      exit 1
+    endif
+
+    set wrapfile="$wrapfilename"
+    while (! -e $wrapfile && $maxdepth > 0)
+      set wrapfile="../$wrapfile"
+      @ maxdepth--;
+    end
+    if (! -e $wrapfile) then
+      echo You need a $wrapfilename file in one of the directories  ., .. , ../.. , etc.
+      echo NOTE: runstruct_vasp needs to be run within the numbered subdirectory.
+      exit 1
+    endif
+
+    cat $wrapfile >! vasp.in
+    echo "" >>! vasp.in
+    echo "[POSCAR]" >>! vasp.in
+    echo "title" >>! vasp.in
+    echo 1. >>! vasp.in
+    cat $strout | cellcvrt -c -sig=9 | tail -n +4 | head -3 >>! vasp.in
+    echo Cartesian >>! vasp.in
+    cat $strout | cellcvrt -c -sig=9 | tail -n +7 >>! vasp.in
+  endif
+
+  if ( $?lookup ) then
+    foreach file ( ../WAVECAR ../CHGCAR )
+	if ( -e $file ) then
+	    cp -f $file .
+	endif
+    end
+  endif
+
+  set notrunvaspswitch=""
+
+  if ( $?notrunvasp ) then
+    set notrunvaspswitch="-n"
+  endif
+
+  if ( $#argv == 0 ) then
+    #single machine mode if no argument
+    ezvasp $notrunvaspswitch vasp.in
+  else
+    #multiple machine mode if argument is remote command
+    ezvasp $notrunvaspswitch -p "$* $VASPCMD" vasp.in
+  endif
+
+endif
+
+if ( ! $?notrunvasp ) then
+  extract_vasp
+  if ( $?lookup ) then
+    foreach file ( WAVECAR CHGCAR )
+	if ( ! -e ../$file ) then
+          cp -f $file ../$file
+	endif
+    end
+  endif
+  if ( ! $?extractonly ) then
+    if ( ( ! $?preservefiles ) && -e OUTCAR.static ) then
+      cleanvasp -v
+    endif
+    if ( -e OUTCAR.static || -e OUTCAR.relax ) then
+      gzip -f `ls -1 OUTCAR.* | grep -v '.gz$'` >& /dev/null
+    endif
+
+    checkerr_vasp -e
+  endif
+endif
diff --git a/glue/vasp/set_default_pp b/glue/vasp/set_default_pp
new file mode 100755
index 0000000..283cc38
--- /dev/null
+++ b/glue/vasp/set_default_pp
@@ -0,0 +1,18 @@
+#!/bin/bash
+for elem in `ls -1 | grep -v -e ZZ -e data -e set | sed 's/_.*//g' | sort -u`
+do
+  if [ ! -e $elem ]
+  then
+    echo == $elem
+    for suff in pv sv 3
+    do
+	if [ -e ${elem}_${suff} ]
+	then
+	    ln -s ${elem}_${suff} ${elem}
+	    echo ln -s ${elem}_${suff} ${elem}
+	    break
+	fi
+    done
+  fi
+done
+
diff --git a/glue/vasp/vasp.wrap b/glue/vasp/vasp.wrap
new file mode 100644
index 0000000..f7f19a8
--- /dev/null
+++ b/glue/vasp/vasp.wrap
@@ -0,0 +1,10 @@
+[INCAR]
+PREC = high
+ISMEAR = 1
+SIGMA = 0.1
+NSW=41
+IBRION = 2
+ISIF = 3
+KPPRA = 1000
+USEPOT = PAWPBE
+DOSTATIC
diff --git a/glue/vasp/xdat2str b/glue/vasp/xdat2str
new file mode 100755
index 0000000..6f836b1
--- /dev/null
+++ b/glue/vasp/xdat2str
@@ -0,0 +1,35 @@
+#!/bin/csh
+awk '\
+BEGIN {\
+  while (1) {getline; if ($0==" ") break;}\
+  nbsp=0;\
+  while (1) {\
+    getline < "header.in";\
+    if ($1=="end") break;\
+    for (i=0; i<$2; i++) {\
+      sp[nbsp]=$1;\
+      nbsp++;\
+    }\
+  }\
+  nbh=0;\
+  while (1) {\
+    getline < "header.in";\
+    if ($1=="end") break;\
+    h[nbh]=$0;\
+    nbh++;\
+  }\
+  at=0;\
+}\
+{\
+  if (at==0) {\
+    for (i=0; i<nbh; i++) {print h[i];}\
+  }\
+  print $0,sp[at]\
+  at++;\
+  if (at==nbsp) {\
+    at=0;\
+    print "end";\
+    print "";\
+    getline;\
+  }\
+}'
diff --git a/license.txt b/license.txt
new file mode 100644
index 0000000..b6c0dc7
--- /dev/null
+++ b/license.txt
@@ -0,0 +1,4 @@
+This work is licensed under a Creative Commons Attribution-NoDerivatives 4.0 International License.
+http://creativecommons.org/licenses/by-nd/4.0/
+
+Please see "License and Agreements" section of the manual for more details.
diff --git a/makefile b/makefile
new file mode 100644
index 0000000..7edffa9
--- /dev/null
+++ b/makefile
@@ -0,0 +1,32 @@
+BINDIR=$(HOME)/bin/
+#for g++ compiler on all platforms
+CXX=g++
+
+#for MPI: limited implementation at this point
+MPICXX=mpiCC -DATAT_MPI 
+
+all:
+	./foolproof.sh ${BINDIR}   "${CXX}"
+	${MAKE} -C src clean
+	${MAKE} -C src          "CXX=${CXX}"
+
+mpi:
+	./foolproof.sh ${BINDIR}   "${MPICXX}"
+	${MAKE} -C src clean
+	${MAKE} -C src          "CXX=${MPICXX}"  mpi
+
+force:
+	${MAKE} -C src          "CXX=${CXX}"
+
+clean:
+	${MAKE} -C src clean
+
+install:
+	echo set atatdir="$(PWD)" > $(HOME)/.atat.rc
+	${MAKE} -C src          BINDIR=${BINDIR} install
+	${MAKE} -C glue/jobctrl BINDIR=${BINDIR} install
+	${MAKE} -C glue/vasp    BINDIR=${BINDIR} install
+
+uninstall:
+	rm -f `cat src/safecpdir/touninstall.txt glue/jobctrl/safecpdir/touninstall.txt glue/vasp/safecpdir/touninstall.txt`
+	rm -i ${HOME}/.atat.rc ${HOME}/.ezvasp ${HOME}/.machines.rc
diff --git a/patchtail b/patchtail
new file mode 100755
index 0000000..bc2a67d
--- /dev/null
+++ b/patchtail
@@ -0,0 +1,2 @@
+#!/bin/csh
+perl -pi.bak -e 's/tail ([+-][0-9]*)/tail -n \1/g;' src/* glue/*/* >& /dev/null
diff --git a/readme b/readme
new file mode 100644
index 0000000..d89c980
--- /dev/null
+++ b/readme
@@ -0,0 +1,9 @@
+The Alloy-Theoretic Automated Toolkit (ATAT)
+by Axel van de Walle
+
+Further information about this toolkit can be found in the file
+doc/manual.pdf in this distribution or at the following url
+https://alum.mit.edu/www/avdw/atat/
+or at the forum:
+http://alum.mit.edu/www/avdw/forum
+
diff --git a/safecp b/safecp
new file mode 100755
index 0000000..71438b7
--- /dev/null
+++ b/safecp
@@ -0,0 +1,27 @@
+#!/bin/csh
+if ( "x$1" == "x" ) then
+  echo "Syntax: safecp file1 ... filen destdir"
+  exit 1
+endif
+
+if ( ! -d safecpdir ) then
+  mkdir safecpdir
+endif
+
+set dest=$argv[$#argv]
+
+if ( ! -d $dest ) then
+  echo $dest does not exist
+  exit 1
+endif
+
+echo -n "" >! safecpdir/touninstall.txt
+foreach src ( $* )
+  if ( "x$src" != "x$dest" ) then
+    if ( -e $dest/$src ) then
+      cp -f $dest/$src safecpdir/
+    endif
+    cp -f $src $dest
+    echo $dest/`echo $src | sed 's+.*/++g'` >> safecpdir/touninstall.txt
+  endif
+end
diff --git a/src/Permutor.pm b/src/Permutor.pm
new file mode 100644
index 0000000..7a88c92
--- /dev/null
+++ b/src/Permutor.pm
@@ -0,0 +1,112 @@
+package List::Permutor;
+
+use strict;
+use vars qw($VERSION @ISA @EXPORT @EXPORT_OK);
+
+require Exporter;
+
+@ISA = qw(Exporter);
+@EXPORT = qw();
+$VERSION = '0.022';
+
+sub new {
+    my $class = shift;
+    my $items = [ @_ ];
+    bless [ $items, [ 0..$#$items ] ], $class;
+}
+
+sub reset {
+    my $self = shift;
+    my $items = $self->[0];
+    $self->[1] = [ 0..$#$items ];
+    1;		# No useful return value
+}
+
+sub peek {
+    my $self = shift;
+    my $items = $self->[0];
+    my $rv = $self->[1];
+    @$items[ @$rv ];
+}
+
+sub next {
+    my $self = shift;
+    my $items = $self->[0];
+    my $rv = $self->[1];	# return value array
+    return unless @$rv;
+    my @next = @$rv;
+    # The last N items in @next (for 1 <= N <= @next) are each
+    # smaller than the one before. Move those into @tail.
+    my @tail = pop @next;
+    while (@next and $next[-1] > $tail[-1]) {
+        push @tail, pop @next;
+    }
+    # Then there's one more. Right?
+    if (defined(my $extra = pop @next)) {
+	# The extra one exchanges with the next larger one in @tail
+	my($place) = grep $extra < $tail[$_], 0..$#tail;
+	($extra, $tail[$place]) = ($tail[$place], $extra);
+	# And the next order is what you get by assembling the three
+	$self->[1] = [ @next, $extra, @tail ];
+    } else {
+        # Guess that's all....
+	$self->[1] = [];
+    }
+    return @$items[ @$rv ];
+}
+
+1;
+__END__
+
+=head1 NAME
+
+List::Permutor - Process all possible permutations of a list
+
+=head1 SYNOPSIS
+
+  use List::Permutor;
+  my $perm = new List::Permutor qw/ fred barney betty /;
+  while (my @set = $perm->next) {
+      print "One order is @set.\n";
+  }
+
+=head1 DESCRIPTION
+
+Make the object by passing a list of the objects to be
+permuted. Each time that next() is called, another permutation
+will be returned. When there are no more, it returns the empty
+list.
+
+=head1 METHODS
+
+=over 4
+
+=item new LIST
+
+Returns a permutor for the given items. 
+
+=item next
+
+Returns a list of the items in the next permutation. Permutations are
+returned "in order". That is, the permutations of (1..5) will be
+sorted numerically: The first is (1, 2, 3, 4, 5) and the last is (5,
+4, 3, 2, 1).
+
+=item peek
+
+Returns the list of items which would be returned by next(), but
+doesn't advance the sequence. Could be useful if you wished to skip
+over just a few unwanted permutations.
+
+=item reset
+
+Resets the iterator to the start. May be used at any time, whether the
+entire set has been produced or not. Has no useful return value.
+
+=back
+
+=head1 AUTHOR
+
+Tom Phoenix <rootbeer@redcat.com>
+
+=cut
diff --git a/src/PowerSet.pm b/src/PowerSet.pm
new file mode 100644
index 0000000..141761f
--- /dev/null
+++ b/src/PowerSet.pm
@@ -0,0 +1,379 @@
+# Data::PowerSet.pm
+#
+# Copyright (c) 2005-2008 David Landgren
+# All rights reserved
+
+package Data::PowerSet;
+
+use strict;
+use Exporter;
+
+use vars qw/$VERSION @ISA @EXPORT_OK/;
+$VERSION = '0.05';
+@ISA     = ('Exporter');
+
+=head1 NAME
+
+Data::PowerSet - Generate all subsets of a list of elements
+
+=head1 VERSION
+
+This document describes version 0.05 of Data::PowerSet, released
+2008-05-13.
+
+=head1 SYNOPSIS
+
+  use Data::PowerSet 'powerset';
+
+  my $powerset = powerset( 3, 1, 4 );
+  for my $p (@$powerset) {
+    print "@$p\n";
+  }
+
+  # prints
+  3 1 4
+  1 4
+  3 4
+  4
+  3 1
+  1
+  3
+
+An object-oriented interface is also available;
+
+  my $d = Data::PowerSet->new( 3, 1, 4 );
+  while (my $r = $d->next) {
+    print "@$r\n";
+  }
+  # produces the same output as above
+
+=head1 DESCRIPTION
+
+C<Data::PowerSet> takes a list and returns all possible
+combinations of the elements appearing in the list without replacement.
+
+=head1 EXPORTABLE FUNCTIONS
+
+=over 8
+
+=item powerset
+
+The C<powerset> function takes an array (or a reference to an array) on
+input and returns a reference to an array of arrays containing all the
+possible unique combinations of elements.
+
+It is also possible to supply a reference to hash as the first
+parameter to tweak the behaviour. See the C<new> method for a
+description of what keys can be specified.
+
+  powerset( 2, 5, 10, 17 );
+
+  powerset( {min => 1}, qw(a b c d) );
+
+  powerset( [qw[ bodine mondaugen gadrulfi fleische eigenvalue ]] );
+
+=cut
+
+push @EXPORT_OK, 'powerset';
+sub powerset {
+    my %args;
+    if (ref($_[0]) eq 'HASH') {
+        %args = %{shift @_};
+    }
+    my @list = ref($_[0]) eq 'ARRAY' ? @{shift @_} : @_;
+
+    $args{min} = exists $args{min} ?  $args{min} <     0 ?     0 : $args{min} :     0;
+    $args{max} = exists $args{max} ?  $args{max} > @list ? @list : $args{max} : @list;
+
+    ($args{min}, $args{max}) = ($args{max}, $args{min})
+        if $args{max} < $args{min};
+
+    my $lim = 2 ** @list - 1;
+    my @powerset;
+    while( $lim >= 0 ) {
+        my @set;
+        my $mask   = $lim--;
+        my $offset = 0;
+        while( $mask ) {
+            push @set, $list[$offset] if $mask & 1;
+            $mask >>= 1;
+            ++$offset;
+        }
+        if( @set >= $args{min} and @set <= $args{max} ) {
+            push @powerset, exists $args{join}
+                ? join( $args{join}, @set)
+                : [@set];
+        }
+    }
+    return \@powerset;
+}
+
+=back
+
+=head1 METHODS
+
+The object-oriented interface provided by the module is implemented
+with the following methods.
+
+=over 8
+
+=item new
+
+Creates a new C<Data::PowerSet> object.
+
+  my $ps = Data::PowerSet->new( qw( foo bar grault waldo ));
+
+A reference to a hash may
+be supplied, to change the way the object behaves.
+
+=over 8
+
+=item B<min>
+
+Minimum number of elements present in the selection.
+
+Note that the empty set (no elements) is quite valid, according to
+the mathematical definition of a power set. If this is not what you
+expect, setting C<min> to 1 will effectively cause the empty set to
+be excluded from the result.
+
+  my $ps = Data::PowerSet->new( {min=>2}, 2, 3, 5, 8, 11 );
+
+In the above object, no returned list will contain fewer
+than 2 elements.
+
+=item B<max>
+
+Maximum number of elements present in the selection.
+
+  my $ps = Data::PowerSet->new( {max=>3}, 2, 3, 5, 8, 11 );
+
+In the above object, no returned list will contain more
+than 3 elements.
+
+=item B<join>
+
+Perform a C<join()> on each returned list using the
+specified value.
+
+  my $ps = Data::Powerset->new( {join=>'-'}, 'a', 'b' );
+
+When this attribute is used, the C<next()> method will
+return a scalar rather than a reference to an array.
+
+=back
+
+=cut
+
+sub new {
+    my $class = shift;
+    my %args;
+    if( ref($_[0]) eq 'HASH' ) {
+        %args = %{shift(@_)};
+    }
+    if( ref($_[0]) eq 'ARRAY' ) {
+        $args{data} = shift @_;
+    }
+    else {
+        $args{data} = [@_],
+    }
+    $args{current} = 2**@{$args{data}}-1;
+
+    $args{min} =
+        exists $args{min}
+        ?  $args{min} < 0
+            ? 0 : $args{min}
+        : 0
+    ;
+
+    $args{max} =
+        exists $args{max}
+        ?  $args{max} > @{$args{data}}
+            ? @{$args{data}} : $args{max}
+        : @{$args{data}}
+    ;
+
+    ($args{min}, $args{max}) = ($args{max}, $args{min})
+        if $args{max} < $args{min};
+    
+    return bless \%args, $class;
+}
+
+=item peek
+
+Returns a reference to an array containing the current combination of
+elements from the original list;
+
+=cut
+
+sub peek {
+    my $self = shift;
+    my $ok = 0;
+    my @set;
+    until( $ok ) {
+	return undef unless $self->{current} >= 0;
+	my $mask   = $self->{current};
+	my $offset = 0;
+	@set = ();
+	while( $mask ) {
+	    push @set, $self->{data}[$offset] if $mask & 1;
+	    $mask >>= 1;
+	    ++$offset;
+	}
+	$ok = 1 if @set >= $self->{min} and @set <= $self->{max};
+	if (! $ok) {$self->{current}--;}
+    }
+    return exists $self->{join} ? join($self->{join}, @set) : \@set;
+}
+
+
+=item next
+
+Returns a reference to an array containing the next combination of
+elements from the original list;
+
+    my $ps = Data::PowerSet->new(qw(e t a i s o n));
+    my $first = $ps->next;
+    my $next  = $ps->next;
+
+=cut
+
+sub next {
+    my $self = shift;
+    my $ok = 0;
+    my @set;
+    until( $ok ) {
+	return undef unless $self->{current} >= 0;
+	my $mask   = $self->{current}--;
+	my $offset = 0;
+	@set = ();
+	while( $mask ) {
+	    push @set, $self->{data}[$offset] if $mask & 1;
+	    $mask >>= 1;
+	    ++$offset;
+	}
+	$ok = 1 if @set >= $self->{min} and @set <= $self->{max};
+    }
+    return exists $self->{join} ? join($self->{join}, @set) : \@set;
+}
+
+=item reset
+
+Restart from the first combination of the list.
+
+=cut
+
+sub reset {
+    my $self = shift;
+    $self->{current} = 2**@{$self->{data}}-1;
+}
+
+=item data
+
+Accept a new list of elements from which to draw combinations.
+
+  $ps->data( qw(all new elements to use) );
+
+=cut
+
+sub data {
+    my $self = shift;
+    $self->{data} = [@_],
+    $self->{current} = 2**@{$self->{data}}-1;
+
+    $self->{min} = @{$self->{data}} if $self->{min} > @{$self->{data}};
+    $self->{max} = @{$self->{data}} if $self->{max} > @{$self->{data}};
+}
+
+=item count
+
+Returns the number of elements in the set. This can be used
+to set C<max> to the number of elements minus one, in order to
+exclude the set of all elements, when the number of elements
+is difficult to determine beforehand.
+
+=cut
+
+sub count {
+    my $self = shift;
+    return scalar(@{$self->{data}});
+}
+
+=back
+
+=head1 DIAGNOSTICS
+
+None.
+
+=head1 NOTES
+
+Power sets grow exponentially. A power set of 10 elements returns
+a more than one thousand results. A power set of 20 elements contains
+more than one million results. The module is not expected to be put
+to use in larger sets.
+
+A power set, by definition, includes the set of no elements and
+the set of all elements. If these results are not desired, the
+C<min> and C<max> methods or properties can be used to exclude
+them from the results.
+
+This module works with perl version 5.005_04 and above.
+
+=head1 SEE ALSO
+
+=over 8
+
+=item L<List::PowerSet>
+
+Another module that generates power sets. If I had managed to find
+it in a search beforehand, I probably would have used it instead.
+Nonetheless, C<Data::PowerSet> has a couple of features not
+present in C<List::PowerSet>, but otherwise both can be used
+pretty much interchangeably.
+
+=item L<Algorithm::Combinatorics>
+
+A fast (no stacks, no recursion) method for generating permutations
+and combinations of a set. A power set is merely the union of all
+combinations (of differing lengths).
+
+=item L<http://en.wikipedia.org/wiki/Power_set>
+
+The wikipedia definition of a power set.
+
+=back
+
+=head1 BUGS
+
+None known. Please report all bugs at
+L<http://rt.cpan.org/NoAuth/Bugs.html?Dist=Data-PowerSet|rt.cpan.org>
+
+Make sure you include the output from the following two commands:
+
+  perl -MData::PowerSet -le 'print Data::PowerSet::VERSION'
+  perl -V
+
+=head1 ACKNOWLEDGEMENTS
+
+This module is dedicated to Estelle Souche, who pointed out the very
+elegant and obvious algorithm. Smylers suggested the name.
+
+=head1 AUTHOR
+
+David Landgren, copyright (C) 2005-2008. All rights reserved.
+
+http://www.landgren.net/perl/
+
+If you (find a) use this module, I'd love to hear about it.
+If you want to be informed of updates, send me a note. You
+know my first name, you know my domain. Can you guess my
+e-mail address?
+
+=head1 LICENSE
+
+This library is free software; you can redistribute it and/or modify
+it under the same terms as Perl itself.
+
+=cut
+
+'The Lusty Decadent Delights of Imperial Pompeii';
diff --git a/src/analrelax.c++ b/src/analrelax.c++
new file mode 100644
index 0000000..2fe9b8c
--- /dev/null
+++ b/src/analrelax.c++
@@ -0,0 +1,67 @@
+#include "parse.h"
+#include "getvalue.h"
+#include "version.h"
+#include "linalg.h"
+#include "linsolve.h"
+#include <fstream.h>
+
+/*
+void mat_sqrt(rMatrix3d *pS, const rMatrix3d &S2) {
+  Array2d<Real> a2;
+  convert_matrix(&a2,S2);
+  Array<Real> lambda;
+  Array2d<Real> vect;
+  diagonalize_symmetric_matrix(&lambda,&vect, a2);
+  for (int i=0; i<3; i++) {
+    lambda(i)=sqrt(lambda(i));
+  }
+  Array2d<Real> tmp,ivect,a;
+  invert_matrix(&ivect,vect);
+  product_diag(&tmp,lambda,ivect);
+  product(&a,vect,tmp);
+  convert_matrix(pS,a);
+}
+*/
+
+int main(int argc, char *argv[]) {
+  char *strfilename="str.out";
+  char *strfilename_rel="str_relax.out";
+  int dummy=0;
+  AskStruct options[]={
+    {"","check cell distortion " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-d","default",BOOLVAL,&dummy},
+    {"-su","unrelaxed structure file name",STRINGVAL,&strfilename},
+    {"-sr","relaxed structure file name",STRINGVAL,&strfilename_rel}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  Array<Arrayint> site_type_list;
+  Array<AutoString> label;
+  rMatrix3d axes;
+
+  Structure str;
+  {
+    ifstream strfile(strfilename);
+    if (!strfile) {ERRORQUIT("Unable to open unrelaxed structure");}
+    parse_lattice_file(&str.cell, &str.atom_pos, &str.atom_type, &site_type_list, &label, strfile, &axes);
+    fix_atom_type(&str,site_type_list);
+  }
+  Structure str_rel;
+  {
+    ifstream strfile(strfilename_rel);
+    if (!strfile) {ERRORQUIT("Unable to open relaxed structure");}
+    parse_lattice_file(&str_rel.cell, &str_rel.atom_pos, &str_rel.atom_type, &site_type_list, &label, strfile);
+    fix_atom_type(&str_rel,site_type_list);
+  }
+
+  rMatrix3d T=str_rel.cell*(!str.cell);
+  rMatrix3d S2=(~T)*T;
+  rMatrix3d S;
+  pow(&S,S2,0.5);
+  rMatrix3d Id;
+  Id.identity();
+  S=S-Id;
+  cout << S;
+}
diff --git a/src/anyfft.c++ b/src/anyfft.c++
new file mode 100644
index 0000000..472ddf4
--- /dev/null
+++ b/src/anyfft.c++
@@ -0,0 +1,7 @@
+#include "anyfft.h"
+#include "fftn.h"
+
+void fftnd(Complex *data, int ndim, int *dims, int isign ) {
+  fftn(ndim,dims,(Real *)data,((Real *)data)+1,isign*2,(isign==1 ? 1.0 : -1.0));
+  fft_free();
+}
diff --git a/src/anyfft.hh b/src/anyfft.hh
new file mode 100644
index 0000000..c5a9632
--- /dev/null
+++ b/src/anyfft.hh
@@ -0,0 +1,4 @@
+#include <complex.h>
+#include "misc.h"
+
+void fftnd(Complex *data, int ndim, int *dims, int isign);
diff --git a/src/apb.c++ b/src/apb.c++
new file mode 100644
index 0000000..cf15979
--- /dev/null
+++ b/src/apb.c++
@@ -0,0 +1,303 @@
+/*
+ * =====================================================================================
+ *
+ *       Filename:  apb.cc
+ *
+ *    Description:  This code creates an APB for a given structure and slip vector.
+ *    							The APB energy is calculated by calling memc2 with clusters and
+ *    							ECIs from a prior cluster expansion.
+ *
+ *         Author:  Ruoshi Sun and Axel van de Walle
+ *   Organization:  School of Engineering, Brown University
+ *
+ * =====================================================================================
+ */
+
+
+#include <fstream>
+#include <string>
+#include "apb.h"
+#include "getvalue.h"
+#include "parse.h"
+#include "version.h"
+
+#define MAXMULTIPLET 6
+
+extern const char *helpstring;
+
+const double eV_mJ=16021.77;
+
+	int
+main ( int argc, char *argv[] )
+{
+  char *latfilename="lat.in";
+  char *strfilename="str.out";
+  char *ecifilename="eci.out";
+  char *apbfilename="str_apb.out";
+  char *gammafilename="gamma_apb.out";
+  char *clusterfilename="clusters.out";
+  char *gsfilename="gs_str.out";
+  rVector3d slipvec(0, 0, 0);       // APB slip vector
+  int dohelp=0;
+  int dofileonly=0;
+  int domc=0;
+  int neq=-1;
+  int nav=-1;
+  Real T=0;
+  int dummy=0;
+  AskStruct options[]={
+    {"", "\033[1;4mA\033[0mnti\033[1;4mP\033[0mhase \033[1;4mB\033[0moundary " MAPS_VERSION ", by Ruoshi Sun and Axel van de Walle\nAutomating impurity-enhanced antiphase boundary energy calculations from ab initio Monte Carlo,\n Calphad 53, 20 (2016)\n\n\033[1mFile options:\033[0m", TITLEVAL, NULL}, 
+    {"-l",  "Input file: lattice   (Default: lat.in)", STRINGVAL, &latfilename}, 
+    {"-s",  "          : structure (Default: str.out)", STRINGVAL, &strfilename}, 
+    {"-o",  "Output file: APB structure (Default: str_apb.out)", STRINGVAL, &apbfilename}, 
+    {"-og", "           : energies      (Default: gamma_apb.out)\n\n\033[1mAPB options:\033[0m", STRINGVAL, &gammafilename}, 
+    {"-f",  "Generate APB structure file and exit; do not compute APB energy", BOOLVAL, &dofileonly}, 
+    {"-sx", "APB slip vector: x-component", REALVAL, &slipvec(0)}, 
+    {"-sy", "               : y-component", REALVAL, &slipvec(1)}, 
+    {"-sz", "               : z-component (Default: 0)\n\n\033[1mMonte Carlo options:\033[0m", REALVAL, &slipvec(2)}, 
+    {"-mc", "Run Monte Carlo", BOOLVAL, &domc},
+    {"-eq", "Number of: equilibration passes (Default: -1)", INTVAL, &neq},
+    {"-n",  "         : averaging passes     (Default: -1)", INTVAL, &nav},
+    {"-T",  "Temperature (Default: 0)\n\n\033[1mOther options:\033[0m", REALVAL, &T},
+    {"-d", "Use all default values", BOOLVAL, &dummy},
+    {"-h",  "Display more help", BOOLVAL, &dohelp}
+  };
+  if ( !get_values(argc, argv, countof(options), options) ) {
+    display_help(countof(options), options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    exit(1);
+  }
+
+  /* ----------  begin parsing ---------- */
+  Structure lat;
+  Array<Arrayint> labellookup;
+  Array<AutoString> label;
+  rMatrix3d axes;
+  ifstream latfile(latfilename);
+  if (!latfile) ERRORQUIT("Unable to open lattice file");
+  parse_lattice_file(&lat.cell, &lat.atom_pos, &lat.atom_type, &labellookup, &label, latfile, &axes);
+  wrap_inside_cell(&lat.atom_pos,lat.atom_pos,lat.cell);
+
+  Structure str;
+  ifstream strfile(strfilename);
+  if (!strfile) ERRORQUIT("Unable to open structure file");
+  parse_structure_file(&str.cell, &str.atom_pos, &str.atom_type, label, strfile, NULL);
+  wrap_inside_cell(&str.atom_pos,str.atom_pos,str.cell);
+  /* ----------  end of parsing ---------- */
+
+  // write APB structure file
+  ofstream apbfile(apbfilename);
+  write_apb_structure ( str, label, axes, apbfile, slipvec );
+
+  if (dofileonly) exit(1);
+
+  // check if clusters.out, eci.out, gs_str.out exist
+  ifstream clusterfile(clusterfilename);
+  if (!clusterfile) ERRORQUIT("Unable to open clusters.out");
+  ifstream ecifile(ecifilename);
+  if (!ecifile) ERRORQUIT("Unable to open eci.out");
+  ifstream gsfile(gsfilename);
+  if (!gsfile) ERRORQUIT("Unable to open gs_str.out");
+
+  // number of atoms
+  int n_atom = str.atom_pos.get_size();
+  // field number of "E_mc"
+  int nf=0;
+
+  // get cross-sectional area
+  Real area = get_area(str);
+
+  // get APB enegy using clusters and ECIs
+  apb_energy(strfilename, apbfilename, gammafilename, area, n_atom, nf, false, 0);
+
+  if (domc) {
+    // fix concentration in conccons.in
+    char *concfilename="conccons.in";
+    ofstream concfile(concfilename);
+    int type, n_type;
+    n_type=label.get_size();
+    Array<Real> n_atom_type(n_type);
+    for ( int i=0; i!=n_type; ++i ) {
+      n_atom_type[i]=0.;
+    }
+    for ( int i=0; i!=n_atom; ++i ) {
+      type=str.atom_type[i];
+      ++n_atom_type[type];
+    }
+    for ( int i=0; i!=n_type; ++i ) {
+      concfile << "1.0*" << label[i] << " = " << n_atom_type[i]/n_atom << endl;
+    }
+
+    // write control.in
+    write_control(T, nav);
+
+    // run MC
+    char memc2_command[200];
+    snprintf(memc2_command, 200, "memc2 -is=%s -n=%d -eq=%d -opss=str0000.out -keV -q",
+             strfilename, nav, neq);
+    system(memc2_command);
+
+    // calculate APB energy
+    for ( int i=0; i!=nav; ++i ) {
+      char strf[30], apbf[30];
+      sprintf(strf, "str%04d.out", i);
+      sprintf(apbf, "str%04d_apb.out", i);
+      cout << strf << apbf << endl;
+      ifstream strfile(strf);
+      ofstream apbfile(apbf);
+      parse_structure_file(&str.cell, &str.atom_pos, &str.atom_type, label, strfile, NULL);
+      wrap_inside_cell(&str.atom_pos,str.atom_pos,str.cell);
+      write_apb_structure(str, label, axes, apbfile, slipvec);
+      apb_energy(strf, apbf, gammafilename, area, n_atom, nf, domc, i);
+    }
+  }
+
+  return 0;
+}				/* ----------  end of function main  ---------- */
+
+/* 
+ * ===  FUNCTION  ======================================================================
+ *         Name:  write_apb_structure
+ *  Description:  Write APB structure file. Duplicate atoms along T3 and shift them by
+ *  							APB slip vector.
+ * =====================================================================================
+ */
+  void
+write_apb_structure ( const Structure &str, const Array<AutoString> &atom_label,
+                      const rMatrix3d &axes, ostream &file, const rVector3d &slipvec )
+{
+	file.setf(ios::fixed);
+	file.precision(6);
+
+	// write axes
+	write_axes(axes, file, 0);
+
+	// write translation vectors
+	rMatrix3d iaxes = !axes;
+	rMatrix3d frac_cell = iaxes*str.cell;
+	rVector3d T3 = frac_cell.get_column(2);    // copy T3 to write atoms later
+	for ( int i=0; i!=3; ++i ) {
+		frac_cell(i, 2) *= 2;                    // double T3
+	}
+	for ( int i=0; i!=3; ++i ) {
+		file << frac_cell.get_column(i) << endl; // T1, T2 remain the same
+	}
+
+	// write atoms
+	for ( int i=0; i!=str.atom_pos.get_size(); ++i ) {
+		file << iaxes*str.atom_pos(i) << " " << atom_label(str.atom_type(i)) << endl;
+	  // copy atom to r+T3, apply slip vector
+		file << iaxes*str.atom_pos(i) + T3 + slipvec << " "
+			   << atom_label(str.atom_type(i)) << endl;
+	}
+}		/* -----  end of function write_apb_structure  ----- */
+
+/* 
+ * ===  FUNCTION  ======================================================================
+ *         Name:  get_area
+ *  Description:  The cross-sectional area of the supercell is given by ||T1 x T2||.
+ * =====================================================================================
+ */
+	Real
+get_area ( const Structure &str )
+{
+	rVector3d T1 = str.cell.get_column(0);
+	rVector3d T2 = str.cell.get_column(1);
+	return norm(T1^T2);
+}		/* -----  end of function get_area  ----- */
+
+
+/* 
+ * ===  FUNCTION  ======================================================================
+ *         Name:  write_control
+ *  Description:  Write control.in
+ * =====================================================================================
+ */
+  void
+write_control ( const Real &T, const int &n )
+{
+  Real T1=T+1;
+  char *controlfilename="control.in";
+  ofstream controlfile(controlfilename);
+  controlfile << T  << " 0 0 0" << endl
+              << T1 << " 0 0 0 " << n << endl;
+}		/* -----  end of function write_control  ----- */
+
+/* 
+ * ===  FUNCTION  ======================================================================
+ *         Name:  get_energy
+ *  Description:  Obtain the total energy (eV/atom) of a structure using ECIs via memc2.
+ * =====================================================================================
+ */
+	Real
+get_energy ( const char *strfilename, int &nf )
+{
+  // write control.in
+  write_control(0,1);
+
+	char memc2_command[200];
+	snprintf(memc2_command, 200, "memc2 -is=%s -n=0 -eq=0 -g2c -q", strfilename);
+	system(memc2_command);
+
+  char *mcfilename="mc.out";
+  ifstream mcfile(mcfilename);
+  if (!mcfile) ERRORQUIT("Unable to open mc.out");
+
+  // find field number of "E_mc"
+  if (nf==0) {
+    char *mcheaderfilename="mcheader.out";
+    ifstream mcheaderfile(mcheaderfilename);
+    if (!mcheaderfile) ERRORQUIT("Unable to open mcheader.out");
+
+    bool found=false;
+    string line;
+    while(getline(mcheaderfile, line)) {
+      nf++;
+      if (line.find("E_mc") != string::npos) {
+        found=true;
+        break;
+      }
+    }
+    if (!found) ERRORQUIT("Cannot find E_mc in mcheader.out");
+  }
+
+  // read energy
+	Real energy;
+  string line;
+  for (int i=0; i!=nf; ++i) {
+    mcfile >> energy;
+  }
+	return energy;
+}		/* -----  end of function get_energy  ----- */
+
+/* 
+ * ===  FUNCTION  ======================================================================
+ *         Name:  apb_energy
+ *  Description:  Compute APB energy, defined as
+ *                    2N*e1 - 2N*e0   (e1-e0)*N
+ *                    ------------- = ---------
+ *                         2*A            A
+ *                where e0 and e1 are total energies in eV/atom.
+ * =====================================================================================
+ */
+	void
+apb_energy ( const char *strfilename, const char *apbfilename, const char *gammafilename,
+		         const Real &area, const int &n_atom, int &nf, bool domc, const int &i )
+{
+  ofstream gammafile;
+  if (domc && i!=0) {
+    gammafile.open(gammafilename, ofstream::out | ofstream::app);
+  } else {
+    gammafile.open(gammafilename);
+  }
+	Real e0 = get_energy(strfilename, nf);
+	Real e1 = get_energy(apbfilename, nf);
+	Real gamma = (e1-e0)/area * n_atom * eV_mJ; // convert to mJ/m^2
+  if (domc) {
+    gammafile << setw(4) << setfill('0') << i << " ";
+  }
+  gammafile << e0 << " " << e1 << " " << gamma << endl;
+}		/* -----  end of function apb_energy  ----- */
diff --git a/src/apb.hh b/src/apb.hh
new file mode 100644
index 0000000..ce5dbdd
--- /dev/null
+++ b/src/apb.hh
@@ -0,0 +1,20 @@
+#ifndef __APB_H__
+#define __APB_H__
+
+#include "stringo.h"
+#include "xtalutil.h"
+#include "vectmac.h"
+
+void write_apb_structure ( const Structure &str, const Array<AutoString> &atom_label, const rMatrix3d &axes,
+		                       ostream &file, const rVector3d &slipvec );
+
+Real get_area ( const Structure &str );
+
+void write_control ( const Real &T, const int &n);
+
+Real get_energy ( const char *strfilename, int &nf );
+
+void apb_energy ( const char *strfilename, const char *apbfilename, const char *gammafilename, 
+                  const Real &area, const int &n_atom, int &nf, bool append, const int &i );
+
+#endif
diff --git a/src/apbhelp.hlp b/src/apbhelp.hlp
new file mode 100644
index 0000000..3861d24
--- /dev/null
+++ b/src/apbhelp.hlp
@@ -0,0 +1,38 @@
+This code creates an APB from a given structure file and computes its APB
+energy using ECIs.
+
+Reference:
+R. Sun and A. van de Walle.
+Automating impurity-enhanced antiphase boundary energy calculations from
+ab initio Monte Carlo.
+Calphad 53, 20 (2016).
+
+* The structure file is assumed to have the following form.
+  Orient the cell such that the APB plane is defined by T1 x T2:
+
+       a   0   0
+       0   b   0
+       0   0   c
+      T1x T1y T1z
+      T2x T2y T2z
+      T3x T3y T3z
+
+* The APB structure is generated by duplicating atoms along T3 and shifting
+  them by the slip vector.
+
+* To obtain the APB energy, the user should first perform a cluster expansion
+  on the system and provide clusters.out and eci.out as input.
+
+* In Monte Carlo mode, the concentration of the initial structure is fixed in
+  conccons.in. The temperature and number of averaging steps are used to write
+  control.in. The file name of the perfect and defective structures MC snapshot
+  is str????.out and str????_apb.out, respectively. After MC, the APBs are
+  generated and their energies are computed.
+
+* The output format is:
+      [id] e0 e1 gamma
+  where
+       [id] = structure ID (only shown in Monte Carlo mode)
+         e0 = total energy (eV/atom) of perfect cell
+         e1 = total energy (eV/atom) of defective cell
+      gamma = APB energy (mJ/m^2)
diff --git a/src/array.hh b/src/array.hh
new file mode 100644
index 0000000..d42092c
--- /dev/null
+++ b/src/array.hh
@@ -0,0 +1,590 @@
+#ifndef __ARRAY_H__
+#define __ARRAY_H__
+
+#include <iostream.h>
+#include "vectmac.h"
+#include "misc.h"
+
+template<class T>
+class Array {
+ protected:
+  int size;
+  T *buf;
+ protected:
+  void init(int new_size) {
+    size=new_size;
+    if (new_size!=0)
+      buf=new T[size];
+    else
+      buf=NULL;
+  }
+  T& access(int i) const {
+#ifdef DEBUG
+    if (i<0 || i>=size) {
+      cerr << "Array out of range: " << i << "/" << size << endl;
+      COREDUMP
+      return buf[0];
+    }
+    else
+#endif
+      return buf[i];
+  }
+ public:
+  Array(int new_size=0) {
+    init(new_size);
+  }
+  Array(const Array<T> &a) {
+    init(a.size);
+    for (int i=0; i<a.size; i++) {
+      buf[i]=a.buf[i];
+    }
+  }
+  ~Array(void) {
+    delete[] buf;
+  }
+  int operator()(void) const {
+    return size;
+  }
+  int getSize(void) const {
+    return size;
+  }
+  int get_size(void) const {
+    return size;
+  }
+  T& operator()(int i) {
+    return access(i);
+  }
+  const T& operator()(int i) const {
+    return access(i);
+  }
+  T& operator[](int i) {
+    return access(i);
+  }
+  const T& operator[](int i) const {
+    return access(i);
+  }
+  void operator=(const Array<T> &a) {
+    resize(a.size);
+    for (int i=0; i<a.size; i++) {
+      buf[i]=a.buf[i];
+    }
+  }
+  void copy(const Array<T> &a) {
+    resize(a.size);
+    for (int i=0; i<a.size; i++) {
+      buf[i]=a.buf[i];
+    }
+  }
+  void resize(int new_size) {
+    if (new_size!=size) {
+      delete[] buf;
+      init(new_size);
+    }
+  }
+  T* get_buf(void) {
+    return buf;
+  }
+  const T* get_buf_c(void) const {
+    return buf;
+  }
+  /*
+  operator T* () {
+    return buf;
+  }
+  operator const T* () const {
+    return buf;
+  }
+  */
+};
+
+template<class T>
+void zero_array(Array<T> *a) {
+  for (int i=0; i<a->getSize(); i++) {
+    (*a)(i)=(T)0;
+  }
+}
+
+template<class T>
+void one_array(Array<T> *a) {
+  for (int i=0; i<a->getSize(); i++) {
+    (*a)(i)=(T)1;
+  }
+}
+
+template<class T>
+void fill_array(Array<T> *a, const T &val) {
+  for (int i=0; i<a->getSize(); i++) {
+    (*a)(i)=val;
+  }
+}
+
+template<class T>
+int operator==(const Array<T> &a, const Array<T> &b) {
+  if (a.get_size()!=b.get_size()) return 0;
+  for (int i=0; i<a.get_size(); i++) {
+    if (a(i)!=b(i)) return 0;
+  }
+  return 1;
+}
+
+template<class T>
+int operator!=(const Array<T> &a, const Array<T> &b) {
+  if (a.get_size()!=b.get_size()) return 1;
+  for (int i=0; i<a.get_size(); i++) {
+    if (a(i)!=b(i)) return 1;
+  }
+  return 0;
+}
+
+template<class T>
+T& robust_access(Array<T> *pa, int i) {
+  if (i>=pa->get_size()) {
+    Array<T> tmp(*pa);
+    int s=pa->get_size();
+    while (s<=i) {s*=2;}
+    pa->resize(s);
+    zero_array(pa);
+    for (int j=0; j<tmp.get_size(); j++) {
+      (*pa)(j)=tmp(j);
+    }
+  }
+  return (*pa)(i);
+}
+
+template<class T>
+void tracev(const Array<T> &v) {
+  for (int i=0; i<v.get_size(); i++) {
+    cout << v(i) << " ";
+  }
+  cout << endl;
+}
+
+template<class T>
+void tracevl(const Array<T> &v) {
+  for (int i=0; i<v.get_size(); i++) {
+    cout << v(i) << " ";
+  }
+}
+
+class Array2dIterator;
+
+template<class T>
+class Array2d {
+ protected:
+  iVector2d size;
+  T *buf;
+ protected:
+  void init(const iVector2d& new_size) {
+    size=new_size;
+    int surface=size(0)*size(1);
+    if (surface>0) {
+      buf=new T[surface];
+    }
+    else
+      buf=NULL;
+  }
+  T& access(int x, int y) const {
+#ifdef DEBUG
+    if (x<0 || x>=size(0) || y<0 || y>=size(1)) {
+      cerr << "Array2d out of range: " << x << " " << y << " / " << size(0) << " " << size(1) << endl;
+      COREDUMP
+      return buf[0];
+    }
+    else
+#endif
+      return buf[y*size(0)+x];
+  }
+ public:
+  Array2d(void) {
+    init(iVector2d(0,0));
+  }
+  Array2d(const iVector2d& new_size) {
+    init(new_size);
+  }
+  Array2d(int new_size_x, int new_size_y) {
+    init(iVector2d(new_size_x,new_size_y));
+  }
+  Array2d(const Array2d<T> &a) {
+    init(a.get_size());
+    for (int i=0; i<size(0)*size(1); i++) {
+      buf[i]=a.buf[i];
+    }
+  }
+  void operator=(const Array2d<T> &a) {
+    init(a.get_size());
+    for (int i=0; i<size(0)*size(1); i++) {
+      buf[i]=a.buf[i];
+    }
+  }
+  ~Array2d(void) {
+    delete[] buf;
+  }
+  iVector2d operator()(void) const {
+    return size;
+  }
+  iVector2d getSize(void) const {
+    return size;
+  }
+  iVector2d get_size(void) const {
+    return size;
+  }
+  T& operator()(iVector2d i) {
+    return access(i(0),i(1));
+  }
+  T& operator()(int x, int y) {
+    return access(x,y);
+  }
+  const T& operator()(iVector2d i) const {
+    return access(i(0),i(1));
+  }
+  const T& operator()(int x, int y) const {
+    return access(x,y);
+  }
+  /*  void copy(const Array2d<T> &a) {
+    resize(a.getSize());
+    Array2dIterator i(a.getSize());
+    while (i) {
+      THIS(i)=a(i);
+      i++;
+    }
+  } */
+  void resize(iVector2d new_size) {
+    if (new_size!=size) {
+      delete[] buf;
+      init(new_size);
+    }
+  }
+  void resize(int new_size_x, int new_size_y) {
+    resize(iVector2d(new_size_x,new_size_y));
+  }
+  T* get_buf(void) {
+    return buf;
+  }
+  const T* get_buf_c(void) const {
+    return buf;
+  }
+  /*
+  operator T* () {
+    return buf;
+  }
+  operator const T* () const {
+    return buf;
+  }
+  */
+};
+
+class Array2dIterator {
+  iVector2d i;
+  iVector2d size;
+public:
+  Array2dIterator(iVector2d _size) {
+    init(_size);
+  }
+  void init(iVector2d _size) {
+    i=iVector2d(0,0);
+    size=_size;
+  }
+  void init(void) {
+    i=iVector2d(0,0);
+  }
+  int operator++(int) {
+    i(0)++;
+    if (i(0)==size(0)) {
+      i(0)=0;
+      i(1)++;
+      if (i(1)==size(1)) {
+	//i(1)=0;
+	return 0;
+      }
+    }
+    return 1;
+  }
+  int operator+=(iVector2d step) {
+    i(0)+=step(0);
+    if (i(0)>=size(0)) {
+      i(0)=0;
+      i(1)+=step(1);
+      if (i(1)>=size(1)) {
+	//i(1)=0;
+	return 0;
+      }
+    }
+    return 1;
+  }
+  operator iVector2d(void) const {
+    return i;
+  }
+  operator int(void) const {
+    if (i(1)>=size(1) || i(0)>=size(0))
+      return 0;
+    else
+      return 1;
+  }
+  int eol(void) {return (i(0)==(size(0)-1));}
+};
+
+template<class T>
+void zero_array(Array2d<T> *a) {
+  Array2dIterator i(a->getSize());
+  while (i) {
+    (*a)(i)=(T)0;
+    i++;
+  }
+}
+
+template<class T>
+ostream& operator << (ostream &s, const Array<T> &a) {
+  s << a.get_size() << endl;
+  for (int i=0; i<a.get_size(); i++) {
+    s << a(i) << endl;
+  }
+  return s;
+}
+
+template<class T>
+istream& operator >> (istream &s, Array<T> &a) {
+  int size;
+  s >> size;
+  a.resize(size);
+  for (int i=0; i<a.get_size(); i++) {
+    s >> a(i);
+  }
+  return s;
+}
+
+template<class T>
+ostream& operator << (ostream &s, const Array2d<T> &a) {
+  iVector2d size=a.get_size();
+  s << size << endl;
+  for (int i=0; i<size(0); i++) {
+    for (int j=0; j<size(1); j++) {
+      s << a(i,j) << " ";
+    }
+    s << endl;
+  }
+  return s;
+}
+
+template<class T>
+istream& operator >> (istream &s, Array2d<T> &a) {
+  iVector2d size;
+  s >> size;
+  a.resize(size);
+  for (int i=0; i<size(0); i++) {
+    for (int j=0; j<size(1); j++) {
+      s >> a(i,j);
+    }
+  }
+  return s;
+}
+
+template<class T>
+int find_value(const Array<T> &a, const T &x) {
+  int minj=-1;
+  Real mind=MAXFLOAT;
+  for (int j=0; j<a.get_size(); j++) {
+    Real d=fabs((Real)(a(j)-x));
+    if (d<mind) {
+      mind=d;
+      minj=j;
+    }
+  }
+  return minj;
+}
+
+template<class T>
+inline T max(const Array<T> &a) {
+  T m=a(0);
+  for (int i=1; i<a.get_size(); i++) {
+    if (a(i)>m) m=a(i);
+  }
+  return m;
+}
+
+template<class T>
+inline T min(const Array<T> &a) {
+  T m=a(0);
+  for (int i=1; i<a.get_size(); i++) {
+    if (a(i)<m) m=a(i);
+  }
+  return m;
+}
+
+template<class T>
+inline int index_max(const Array<T> &a) {
+  T m=a(0);
+  int idx=0;
+  for (int i=1; i<a.get_size(); i++) {
+    if (a(i)>m) {m=a(i); idx=i;}
+  }
+  return idx;
+}
+
+template<class T>
+inline int index_min(const Array<T> &a) {
+  T m=a(0);
+  int idx=0;
+  for (int i=1; i<a.get_size(); i++) {
+    if (a(i)<m) {m=a(i); idx=i;}
+  }
+  return idx;
+}
+
+template<class T>
+int is_in_array(const Array<T> &a, const T &x) {
+  for (int i=0; i<a.get_size(); i++) {
+    if (x==a(i)) return 1;
+  }
+  return 0;
+}
+
+template<class T>
+int index_in_array(const Array<T> &a, const T &x) {
+  for (int i=0; i<a.get_size(); i++) {
+    if ((T)x==(T)(a(i))) return i;
+  }
+  return -1;
+}
+
+template<class T>
+void sort_array(Array<T> *a) {
+  for (int i=0; i<a->get_size()-1; i++) {
+    for (int j=i; j<a->get_size()-1; j++) {
+      if ((*a)(j)>(*a)(j+1)) {swap(&(*a)(j),&(*a)(j+1));}
+    }
+  }
+}
+
+template<class T>
+void resize(Array<Array<T> > *a, int n1, int n2){
+  a->resize(n1);
+  for (int i1=0; i1<n1; i1++) {
+    (*a)(i1).resize(n2);
+  }
+}
+
+template<class T>
+void ArrayArray_to_Array2d(Array2d<T> *pa2d, const Array<Array<T> > &a, int permute) {
+  if (permute) {
+    pa2d->resize(a(0).get_size(),a.get_size());
+    for (int i=0; i<pa2d->get_size()(0); i++) {
+      for (int j=0; j<pa2d->get_size()(1); j++) {
+	(*pa2d)(j,i)=a(i)(j);
+      }
+    }
+  }
+  else {
+    pa2d->resize(a.get_size(),a(0).get_size());
+    for (int i=0; i<pa2d->get_size()(0); i++) {
+      for (int j=0; j<pa2d->get_size()(1); j++) {
+	(*pa2d)(i,j)=a(i)(j);
+      }
+    }
+  }
+}
+
+typedef Array<Real> ArrayReal;
+typedef Array<int> Arrayint;
+typedef Array<Arrayint> ArrayArrayint;
+typedef Array<ArrayReal> ArrayArrayReal;
+
+template<class T>
+class ArrayFunctionArray {
+ public:
+  virtual void eval(Array<T> *py, const Array<T> &x) {}
+  virtual int read(istream &file) {return 0;}
+};
+
+template<class T, int D>
+void convert_matrix(FixedMatrix<T,D> *pf, const Array2d<T> &a) {
+  for (int i=0; i<D; i++) {
+    for (int j=0; j<D; j++) {
+      (*pf)(i,j)=a(i,j);
+    }
+  }
+}
+
+template<class T, int D>
+void convert_matrix(Array2d<T> *pa, const FixedMatrix<T,D> &m) {
+  pa->resize(D,D);
+  for (int i=0; i<D; i++) {
+    for (int j=0; j<D; j++) {
+      (*pa)(i,j)=m(i,j);
+    }
+  }
+}
+
+template<class T>
+void extract_columns(Array2d<T> *pa, const Array2d<T> &b, const Array<int> &cols, int nb_cols=-1) {
+  if (nb_cols==-1) {nb_cols=cols.get_size();}
+  pa->resize(iVector2d(b.get_size()(0),nb_cols));
+  for (int i=0; i<nb_cols; i++) {
+    if (cols(i)>=0) {
+      for (int j=0; j<b.get_size()(0); j++) {
+        (*pa)(j,i)=b(j,cols(i));
+      }
+    }
+  }
+}
+
+template<class T>
+void extract_column(Array<T> *pa, const Array2d<T> &b, int col) {
+  pa->resize(b.get_size()(0));
+  for (int i=0; i<b.get_size()(0); i++) {
+    (*pa)(i)=b(i,col);
+  }
+}
+
+template<class T>
+void set_column(Array2d<T> *pa, const Array<T> &b, int col) {
+  for (int i=0; i<b.get_size(); i++) {
+    (*pa)(i,col)=b(i);
+  }
+}
+
+template<class T>
+void extract_row(Array<T> *pa, const Array2d<T> &b, int row) {
+  pa->resize(b.get_size()(1));
+  for (int i=0; i<b.get_size()(1); i++) {
+    (*pa)(i)=b(row,i);
+  }
+}
+
+template<class T>
+void set_row(Array2d<T> *pa, const Array<T> &b, int row) {
+  for (int i=0; i<b.get_size(); i++) {
+    (*pa)(row,i)=b(i);
+  }
+}
+
+template<class T>
+void extract_elements(Array<T> *pa, const Array<T> &b, const Array<int> &cols, int nb_cols=-1) {
+  if (nb_cols==-1) {nb_cols=cols.get_size();}
+  pa->resize(nb_cols);
+  for (int i=0; i<nb_cols; i++) {
+    if (cols(i)>=0) {
+      (*pa)(i)=b(cols(i));
+    }
+  }
+}
+
+template<class T>
+void extract_elements(Array<T> *pa,  const Array<T> &b, int first, int lastp1) {
+  pa->resize(lastp1-first);
+  int i=0;
+  for (int j=first; j<lastp1; j++) {
+    (*pa)(i)=b(j);
+    i++;
+  }
+}
+
+template<class T>
+void extract_elements(Array<T> *pa, int first_dest, const Array<T> &b, int first, int lastp1) {
+  int i=first_dest;
+  for (int j=first; j<lastp1; j++) {
+    (*pa)(i)=b(j);
+    i++;
+  }
+}
+
+#endif
diff --git a/src/arraylist.hh b/src/arraylist.hh
new file mode 100644
index 0000000..ac45001
--- /dev/null
+++ b/src/arraylist.hh
@@ -0,0 +1,319 @@
+#ifndef _ARRAYLIST_H_
+#define _ARRAYLIST_H_
+
+#include "array.h"
+#include "linklist.h"
+
+template<class T,class S>
+inline LinkedList<T>& operator <<(LinkedList<T>& list, const Array<S> &a) {
+  for (int i=0; i<a.get_size(); i++) {
+    list << new T(a(i));
+  }
+  return list;
+}
+
+template<class T,class S>
+void LinkedList_to_Array(Array<T> *a, const LinkedList<S> &l) {
+  if (a) {
+    int size=l.get_size();
+    a->resize(size);
+    LinkedListIterator<S> it(l);
+    for (int i=0; i<size; i++) {
+      (*a)(i)=(T)(*it);
+      it++;
+    }
+  }
+}
+
+template<class T,class S>
+void ArrayArray_to_Array2d(Array2d<T> *pmat, const Array<Array<S> > &a) {
+  if (a.get_size()==0) {
+    pmat->resize(0,0);
+  }
+  else {
+    int h=a(0).get_size();
+    pmat->resize(a.get_size(),h);
+    for (int i=0; i<a.get_size(); i++) {
+      for (int j=0; j<h; j++) {
+        (*pmat)(i,j)=(T)(a(i)(j));
+      }
+    }
+  }
+}
+
+template<class T,class S>
+void LinkedListArray_to_Array2d(Array2d<T> *a, const LinkedList<Array<S> > &l) {
+  if (a) {
+    LinkedListIterator<S> it(l);
+    iVector2d size(l.get_size(),it->get_size());
+    a->resize(size);
+    for (int i=0; i<size(0); i++) {
+      for (int j=0; j<size(1); j++) {
+	(*a)(i,j)=(T)((*it)(j));
+      }
+      it++;
+    }
+  }
+}
+
+template<class T, int D>
+void Array_to_FixedVector(FixedVector<T,D> *pv, const Array<T> &a) {
+  for (int i=0; i<D; i++) {
+    (*pv)(i)=a(i);
+  }
+}
+
+template<class T, int D>
+void FixedVector_to_Array(Array<T> *pa, const FixedVector<T,D> &v) {
+  pa->resize(D);
+  for (int i=0; i<D; i++) {
+    (*pa)(i)=v(i);
+  }
+}
+
+/*
+template<class T, int D>
+void ArrayArray_to_ArrayFixedVector(Array<FixedVector<T,D> > *paf, const Array<Array<T> > &aa) {
+  paf->resize(aa.get_size());
+  for (int i=0; i<aa.get_size(); i++) {
+    Array_to_FixedVector(&((*paf)(i)),aa(i));
+  }
+}
+
+template<class T, int D>
+void LinkedListFixedVector_to_LinkedListArray(LinkedList<Array<T> > *pla, const LinkedList<FixedVector<T,D> > &lf) {
+  LinkedListIterator<FixedVector<T,D> > it(lf);
+  for (;it; it++) {
+    Array<T> *pa=new Array<T>();
+    FixedVector_to_Array(pa,*it);
+    (*pla) << pa;
+  }
+}
+
+template<class T>
+void LinkedListFixedVector_to_LinkedListArray(LinkedList<Array<T> > *pla, const LinkedList<Vector3d<T> > &lf) {
+  LinkedListIterator<Vector3d<T> > it(lf);
+  for (;it; it++) {
+    Array<T> *pa=new Array<T>();
+    FixedVector_to_Array(pa,*it);
+    (*pla) << pa;
+  }
+}
+*/
+
+template<class T>
+class TrivEqual {
+ public:
+  int operator () (const T& a, const T& b) const {
+    return (a==b);
+  }
+};
+
+template<class T, class C>
+inline int add_unique(LinkedList<T> *l, T *pobject, const C &isequal) {
+  LinkedListIterator<T> i(*l);
+  for ( ; i; i++) {
+    if (isequal(*i,*pobject)) break;
+  }
+  if (!i) {
+    (*l) << pobject;
+    return 1;
+  }
+  else {
+    return 0;
+  }
+}
+
+template<class T, class C>
+inline int add_unique(LinkedList<T> *l, const T &object, const C &isequal) {
+  T *pobject=new T(object);
+  if (add_unique(l,pobject,isequal)) {
+    return 1;
+  }
+  else {
+    delete pobject;
+    return 0;
+  }
+}
+
+template<class T, class C>
+inline void add_sorted(LinkedList<T> *l, T *pobject, const C &less_equal) {
+  LinkedListIterator<T> i(*l);
+  for ( ; i; i++) {
+    if (!less_equal(*i,pobject)) break;
+  }
+  l->add(pobject,i);
+}
+
+template<class T, class C>
+inline void add_sorted(LinkedList<T> *l, const T &object, const C &comparator) {
+  add_unique_sorted(l,new T(object),comparator);
+}
+
+template<class T>
+class TrivLessThan {
+ public:
+  int operator () (const T& a, const T& b) const {
+    return (a<b);
+  }
+};
+
+template<class T, class C>
+inline void sort_array(Array<T> *pa, const C &comparator) {
+  for (int i=1; i<pa->get_size(); i++) {
+    for (int j=0; j<pa->get_size()-i; j++) {
+      if (comparator((*pa)(j+1),(*pa)(j))) {
+	swap(&((*pa)(j+1)),&((*pa)(j)));
+      }
+    }
+  }
+}
+
+template<class T>
+class MultiDimIterator {
+  T current;
+  T max;
+  T min;
+  int valid;
+ public:
+  MultiDimIterator(): current(), min(), max() {valid=0;}
+  ~MultiDimIterator() {}
+  MultiDimIterator(const T &_min, const T &_max): current(), min(), max() {
+    init(_min,_max);
+  }
+  MultiDimIterator(const T &_max): current(), min(), max() {
+    init(_max);
+  }
+  void init(const T &_min, const T &_max) {
+    min=_min;
+    max=_max;
+    valid=1;
+    current=_min;
+  }
+  void init(const T &_max) {
+    min=_max;
+    max=_max;
+    for (int i=0; i<min.get_size(); i++) {
+      min(i)=0;
+      max(i)=max(i)-1;
+    }
+    valid=1;
+    current=min;
+  }
+  operator const T& (void) {return current;}
+  //  operator void * () {return (void *)valid;}
+  operator void * () {return ((int *)NULL+valid);}
+  const T& operator++(int);
+  void bump_up(int level);  
+};
+
+template<class T>
+inline const T& MultiDimIterator<T>::operator++(int) {
+  int i=0;
+  while (i<max.get_size()) {
+    if (current(i)<max(i)) break;
+    current(i)=min(i);
+    i++;
+  }
+  if (i==max.get_size()) {
+    valid=0;
+  }
+  else {
+    current(i)++;
+  }
+  return current;
+}
+
+template<class T>
+inline void MultiDimIterator<T>::bump_up(int level) {
+  current(level)=min(level);
+  int i=level+1;
+  while (i<max.get_size() && current(i)>=max(i)) {
+    current(i)=min(i);
+    i++;
+  }
+  if (i==max.get_size()) {
+    valid=0;
+  }
+  else {
+    current(i)++;
+  }
+}
+
+class MultipletIterator {
+ public:
+  enum Style {all,nopermute,norepeat};
+ private:
+  Array<int> current;
+  int min;
+  int max;
+  int valid;
+  Style style;
+ public:
+  MultipletIterator(): current() {}
+  MultipletIterator(int dim, int _min, int _max, Style _style=all): current() {
+    init(dim,_min,_max,_style);
+  }
+  void init(int dim, int _min, int _max, Style _style=all) {
+    min=_min;
+    max=_max;
+    valid=1;
+    style=_style;
+    current.resize(dim);
+    for (int i=0; i<current.get_size(); i++) {
+      switch (style) {
+        case norepeat:
+          current(i)=min+i;
+          break;
+        default:
+          current(i)=min;
+          break;
+      }
+    }
+  }
+  operator const Array<int>& (void) {return current;}
+  operator int () {return valid;}
+  const Array<int>& operator++(int);
+};
+
+inline const Array<int>&  MultipletIterator::operator++(int) {
+  int i;
+  switch (style) {
+    case MultipletIterator::all:
+      i=0;
+      while (current(i)>=max && i<current.get_size()) {
+        current(i)=min;
+        i++;
+      }
+      if (i==current.get_size()) {valid=0;}
+      current(i)++;
+      break;
+    case MultipletIterator::nopermute:
+      i=0;
+      while (current(i)==max && i<current.get_size()) i++;
+      if (i==current.get_size()) {valid=0; return current;}
+      current(i)++;
+      { for (int j=i-1; j>=0; j--) {current(j)=current(i);} }
+      break;
+    case MultipletIterator::norepeat:
+      current(i)=min;
+      i=0;
+      while (current(i)==max && i<current.get_size()-1) i++;
+      current(i)++;
+      for (int j=i-1; j>=0; j--) {
+        current(j)=current(i)+(i-j);
+        if (current(j)>max) {valid=0; return current;}
+      }
+      break;
+  }
+  return current;
+}
+
+template<class T>
+void extract_columns(Array2d<T> *pa, const Array2d<T> &b, const LinkedList<int> &cols_list, int nb_cols) {
+  Array<int> cols;
+  LinkedList_to_Array(&cols,cols_list);
+  extract_columns(pa,b,cols,nb_cols);
+}
+
+#endif
diff --git a/src/bgsdqmc.c++ b/src/bgsdqmc.c++
new file mode 100644
index 0000000..6425ae8
--- /dev/null
+++ b/src/bgsdqmc.c++
@@ -0,0 +1,106 @@
+#include "normal.h"
+#include "array.h"
+#include <fstream.h>
+
+class FuncofVector {
+public:
+  virtual Real operator ()(const Array<Real> &) const {return 0;};
+};
+
+int find_in_sorted_array(Real w, const Array<Real> &cumw) {
+  int l=0;
+  int h=cumw.get_size()-1;
+  while (l<h) {
+    int t=(l+h)/2;
+    if (cumw(t)>w) {
+      h=t;
+    }
+    else {
+      l=t+1;
+    }
+  }
+  return l;
+}
+
+Real iterate_QMC(Array<Array<Real> > *pnew_walker, const Array<Array<Real> > &walker, const FuncofVector &pot, Real spread, Real mult) {
+  int n=walker.get_size();
+  int d=walker(0).get_size();
+  Array<Real> cumw(n);
+  Real neww=0.;
+  Real E=0.;
+  //  cerr << n << endl;
+  for (int i=0; i<n; i++) {
+    Real V=pot(walker(i));
+    neww+=max(1.-mult*V,0.);
+    E+=V;
+    cumw(i)=neww;
+    //    cerr << neww << endl;
+  }
+  E/=(Real)n;
+  pnew_walker->resize(n);
+  for (int i=0; i<n; i++) {
+    Real w=neww*uniform01();
+    (*pnew_walker)(i)=walker(find_in_sorted_array(w,cumw));
+  }
+  for (int i=0; i<n; i++) {
+    for (int j=0; j<d; j++) {
+      (*pnew_walker)(i)(j)=(*pnew_walker)(i)(j)+spread*normal01();
+    }
+  }
+  return E;
+}
+
+class MyPotential: public FuncofVector {
+public:
+  Real operator()(const Array<Real> &x) const {
+    Real V=(2.)*(0.5*ipow(x(0),3) -1.5*x(0)*ipow(x(1),2))+(6./16.)*ipow(ipow(x(0),2)+ipow(x(1),2),2);
+    Real r=0.;
+    for (int i=2; i<x.get_size(); i++) {r+=ipow(x(i),2);}
+    return V+ipow(r,2);
+    /*
+    return (ipow(x(0),2)-4.*ipow(x(1),2)+ipow(x(1),4)+ipow(x(0),2)*ipow(x(2),2));
+    return (ipow(x(0),2)-4.*ipow(x(1),2)+ipow(x(1),4));
+    Real V=0;
+    for (int i=0; i<x.get_size(); i++) {V+=0.5*ipow(x(i),2);}
+    return V;
+    return (0.5*ipow(x(0),2)+0.5*4*ipow(x(1),2)+0.5*ipow(x(2),2));
+    */
+  };
+};
+
+int main (int argc, char *argv[]) {
+  rndseed(0);
+  int dim=24;
+  Real hbar=1.;
+  Real mass=1.;
+  Real dt=0.03;
+  Real spread=sqrt(2.*hbar/(2.*mass)*dt);
+  Real mult=dt/hbar;
+  int nwalker=5000;
+  int tstep=2500;
+  Real wid0=1.;
+  Array<Array<Real> > *pwalker=new Array<Array<Real> >(nwalker);
+  Array<Array<Real> > *pnew_walker=new Array<Array<Real> >(nwalker);
+  for (int i=0; i<pwalker->get_size(); i++) {
+    (*pwalker)(i).resize(dim);
+    (*pnew_walker)(i).resize(dim);
+    for (int j=0; j<dim; j++) {
+      (*pwalker)(i)(j)=0.0+wid0*normal01();
+    }
+  }
+  MyPotential mypotential;
+  for (int t=0; t<tstep; t++) {
+    Real energy=iterate_QMC(pnew_walker, *pwalker,mypotential,spread,mult);
+    cout << energy << endl;
+    swap(&pwalker,&pnew_walker);
+  }
+  {
+    ofstream file("qmc.out");
+    for (int i=0; i<nwalker; i++) {
+      for (int j=0; j<dim; j++) {
+	file <<  (*pnew_walker)(i)(j) << " ";
+      }
+      file << endl;
+    }
+  }
+}
diff --git a/src/binstream.c++ b/src/binstream.c++
new file mode 100644
index 0000000..89dfbb5
--- /dev/null
+++ b/src/binstream.c++
@@ -0,0 +1,75 @@
+#include <iostream.h>
+#include <strstream.h>
+#include "misc.h"
+#include "vectmac.h"
+#include "array.h"
+
+#define MAKE_GENERIC_BIN_OSTREAM(T) ostream & bin_ostream(ostream &file, const T &x) { return file.write((char *)&x,sizeof(T)); }
+
+MAKE_GENERIC_BIN_OSTREAM(int)
+MAKE_GENERIC_BIN_OSTREAM(Real)
+
+template<class T, int D>
+ostream & bin_ostream(ostream &file, FixedVector<T,D> &x) {
+  for (int i=0; i<D; i++) {
+    bin_ostream(file, (T &)(x(i)));
+  }
+  return file;
+}
+
+template<class T>
+ostream & bin_ostream(ostream &file, const Array<T> &x) {
+  bin_ostream(file,x.get_size());
+  for (int i=0; i<x.get_size(); i++) {
+    bin_ostream(file, (T &)(x(i)));
+  }
+  return file;
+}
+
+#define MAKE_GENERIC_BIN_ISTREAM(T) istream & bin_istream(istream &file, T &x) {  return file.read((char *)&x,sizeof(T)); }
+
+MAKE_GENERIC_BIN_ISTREAM(int)
+MAKE_GENERIC_BIN_ISTREAM(Real)
+
+template<class T, int D>
+istream & bin_istream(istream &file, FixedVector<T,D> &x) {
+  for (int i=0; i<D; i++) {
+    bin_istream(file, (T &)(x(i)));
+  }
+  return file;
+}
+
+template<class T>
+istream & bin_istream(istream &file, Array<T> &x) {
+  int n;
+  bin_istream(file, n);
+  x.resize(n);
+  for (int i=0; i<n; i++) {
+    bin_istream(file, (T &)(x(i)));
+  }
+  return file;
+}
+
+int main(int argc, char *argv[]) {
+  Real x=0.1234;
+  rVector3d y(1.1,2.0,3.0);
+  Array<Array<Real> > z(2);
+  z(0).resize(3);
+  z(0)(0)=1.1; z(0)(1)=1.2; z(0)(2)=1.3;
+  z(1).resize(2);
+  z(1)(0)=2.1; z(1)(1)=2.2;
+  ostrstream line;
+  bin_ostream(line,x);
+  bin_ostream(line,y);
+  bin_ostream(line,z);
+  strstream buf;
+  buf.write(line.str(),line.tellp());
+  Real xx;
+  rVector3d yy;
+  Array<Array<Real> > zz;
+  bin_istream(buf,xx);
+  bin_istream(buf,yy);
+  bin_istream(buf,zz);
+  cout << x << " " << xx << endl << y << " " << " " << yy << endl << z << " " << zz << endl;
+  return 0;
+}
diff --git a/src/binstream.hh b/src/binstream.hh
new file mode 100644
index 0000000..37e5f20
--- /dev/null
+++ b/src/binstream.hh
@@ -0,0 +1,101 @@
+#ifndef __BINSTREAM_H__
+#define __BINSTREAM_H__
+
+#include <iostream.h>
+#include <strstream.h>
+#include "misc.h"
+#include "vectmac.h"
+#include "arraylist.h"
+
+#define MAKE_GENERIC_BIN_OSTREAM(T) inline ostream & bin_ostream(ostream &file, const T &x) { return file.write((char *)&x,sizeof(T)); }
+
+MAKE_GENERIC_BIN_OSTREAM(char)
+MAKE_GENERIC_BIN_OSTREAM(int)
+MAKE_GENERIC_BIN_OSTREAM(Real)
+
+template<class T, int D>
+inline ostream & bin_ostream(ostream &file, const FixedVector<T,D> &x) {
+  for (int i=0; i<D; i++) {
+    bin_ostream(file, (T &)(x(i)));
+  }
+  return file;
+}
+
+template<class T, int D>
+inline ostream & bin_ostream(ostream &file, const FixedMatrix<T,D> &x) {
+  for (int i=0; i<D; i++) {
+      for (int j=0; j<D; j++) {
+	  bin_ostream(file, (T &)(x(i,j)));
+      }
+  }
+  return file;
+}
+
+template<class T>
+inline ostream & bin_ostream(ostream &file, const Array<T> &x) {
+  bin_ostream(file,x.get_size());
+  for (int i=0; i<x.get_size(); i++) {
+    bin_ostream(file, (T &)(x(i)));
+  }
+  return file;
+}
+
+template<class T>
+inline ostream & bin_ostream(ostream &file, const LinkedList<T> &x) {
+  bin_ostream(file,x.get_size());
+  LinkedListIterator<T> i(x);
+  for (; i; i++) {
+    bin_ostream(file, (T &)(*i));
+  }
+  return file;
+}
+
+#define MAKE_GENERIC_BIN_ISTREAM(T) inline istream & bin_istream(istream &file, T &x) {  return file.read((char *)&x,sizeof(T)); }
+
+MAKE_GENERIC_BIN_ISTREAM(char)
+MAKE_GENERIC_BIN_ISTREAM(int)
+MAKE_GENERIC_BIN_ISTREAM(Real)
+
+template<class T, int D>
+inline istream & bin_istream(istream &file, FixedVector<T,D> &x) {
+  for (int i=0; i<D; i++) {
+    bin_istream(file, (T &)(x(i)));
+  }
+  return file;
+}
+
+template<class T, int D>
+inline istream & bin_istream(istream &file, FixedMatrix<T,D> &x) {
+  for (int i=0; i<D; i++) {
+      for (int j=0; j<D; j++) {
+	  bin_istream(file, (T &)(x(i,j)));
+      }
+  }
+  return file;
+}
+
+template<class T>
+inline istream & bin_istream(istream &file, Array<T> &x) {
+  int n;
+  bin_istream(file, n);
+  x.resize(n);
+  for (int i=0; i<n; i++) {
+    bin_istream(file, (T &)(x(i)));
+  }
+  return file;
+}
+
+template<class T>
+inline istream & bin_istream(istream &file, LinkedList<T> &x) {
+  x.delete_all();
+  int n;
+  bin_istream(file, n);
+  for (int i=0; i<n; i++) {
+    T *obj=new T;
+    bin_istream(file, (T &)(*obj));
+    x << obj;
+  }
+  return file;
+}
+
+#endif
diff --git a/src/calcbulk b/src/calcbulk
new file mode 100755
index 0000000..dc90ee6
--- /dev/null
+++ b/src/calcbulk
@@ -0,0 +1,43 @@
+#!/bin/csh
+if ( x$1 == "x-h" ) then
+  echo Calculates bulk modulus.
+  echo Syntax: calcbulk mins maxs ds runcommand
+  echo "where mins and maxs are the minimum and maximum strains (e.g. 0.00 0.01)"
+  echo "ds is the step size (e.g. 0.005)"
+  echo "runcommand is the command to run the ab initio code (e.g. runstruct_vasp)"
+  exit
+endif
+set mins=$1
+set maxs=$2
+set ds=$3
+set strains=`echo $mins $maxs $ds | awk '{for (s=$1; s<=$2+$3/2; s+=$3) {print s}}'`
+set runcommand="$argv[4-]"
+cp str.out str_relax.out
+echo -n > x.tmp
+echo -n > y.tmp
+foreach strain ( $strains )
+  if ( ! -e s_$strain/energy ) then
+    mkdir s_$strain
+    cellcvrt -sc=`calc 1+$strain` < str_relax.out > s_$strain/str.out
+    pushd s_$strain >& /dev/null
+    $runcommand
+    if ( -e error ) then
+	popd >& /dev/null
+	touch error
+	break
+    endif
+    popd >& /dev/null
+    cellcvrt -sc=`calc "1/(1+$strain)"` < s_$strain/str_relax.out > str_relax.out
+  endif
+  echo $strain >> x.tmp
+  cat s_$strain/energy >> y.tmp
+end
+if ( ! -e error ) then
+  lsfit -x=x.tmp -y=y.tmp -1 -pw=2 > eos.tmp
+  echo `cat eos.tmp` `cellcvrt -pv < str.out` |\
+    awk '{s=-$2/(2*$3); print s > "strain.out"; print (2./9.)*$3/($4*(1+s)^3) > "bulkmod"; print $1-($2^2)/(4*$3) > "energy"}'
+  set ropts=`paste y.tmp x.tmp | awk '{print $1+0,$2}' | sort -n | head -1 | awk '{print $2}'`
+  set opts=`cat strain.out`
+  cat s_$ropts/str_relax.out | cellcvrt -sc=`calc "(1+$opts)/(1+$ropts)"` > str_relax.out
+  cp s_$ropts/dos.out .
+endif
diff --git a/src/calccorr.c++ b/src/calccorr.c++
new file mode 100644
index 0000000..e78ea37
--- /dev/null
+++ b/src/calccorr.c++
@@ -0,0 +1,683 @@
+#include "calccorr.h"
+#include "clus_str.h"
+#include "lstsqr.h"
+#include "plugin.h"
+
+//#include "parse.h"
+
+void find_equivalent_clusters(Array<ArrayrVector3d> *pclusters, const Array<rVector3d> &cluster,
+                      const rMatrix3d &cell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans) {
+  rMatrix3d inv_cell=!cell;
+  LinkedList<ArrayrVector3d> list;
+  for (int op=0; op<point_op.get_size(); op++) {
+    Array<rVector3d> *ptransfo_cluster=new Array<rVector3d>(cluster.get_size());
+    apply_symmetry(ptransfo_cluster,point_op(op),trans(op),cluster);
+    LinkedListIterator<ArrayrVector3d> i(list);
+    for ( ; i; i++) {
+      if (equivalent_mod_cell(*i,*ptransfo_cluster,inv_cell)) break;
+    }
+    if (!i) {
+      list << ptransfo_cluster;
+    }
+    else {
+      delete ptransfo_cluster;
+    }
+  }
+  LinkedList_to_Array(pclusters,list);
+}
+
+int calc_multiplicity(const Array<rVector3d> &cluster,
+                              const rMatrix3d &cell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans) {
+  Array<ArrayrVector3d> equiv;
+  find_equivalent_clusters(&equiv, cluster,cell,point_op,trans);
+  return equiv.get_size();
+}
+
+Real calc_correlation(const Structure &str, const Array<ArrayrVector3d> &clusters, const rMatrix3d &cell) {
+  Real accum=0.;
+  int count=0;
+  rMatrix3d inv_strcell=!str.cell;
+  LatticePointInCellIterator t(cell,str.cell);
+  for ( ;t; t++) {
+    for (int c=0; c<clusters.get_size(); c++) {
+      Real sigma=1.;
+      for (int at=0; at<clusters(c).get_size(); at++) {
+	int spin=str.atom_type(which_atom(str.atom_pos,t+clusters(c)(at),inv_strcell));
+        sigma=sigma*(2*spin-1);
+      }
+      accum+=sigma;
+      count++;
+    }
+  }
+  return accum/(Real)count;
+}
+
+Real calc_correlation(const Structure &str, const Array<rVector3d> &cluster,
+                      const rMatrix3d &cell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans) {
+  Array<ArrayrVector3d> clusters;
+  find_equivalent_clusters(&clusters, cluster, cell, point_op, trans);
+  return calc_correlation(str,clusters,cell);
+}
+
+void find_clusters_overlapping_site(Array<ArrayrVector3d> *o_cluster, Array<Real> *o_eci,
+                  const rVector3d &site,
+                  const Structure &lattice, const SpaceGroup &space_group,
+                  const LinkedList<ArrayrVector3d> &cluster_list, const LinkedList<Real> &eci_list, int skipzeros) {
+  rMatrix3d inv_cell=!lattice.cell;
+  LinkedList<ArrayrVector3d> long_cluster_list;
+  LinkedList<Real> long_eci_list;
+  LinkedListIterator<ArrayrVector3d> c(cluster_list);
+  LinkedListIterator<Real> e(eci_list);
+  for ( ; c; c++,e++) {
+    if (c->get_size()>0) {
+      if (!(skipzeros && (*e)==0)) {
+	Array<ArrayrVector3d> clusters;
+	find_equivalent_clusters(&clusters, *c,space_group.cell,space_group.point_op,space_group.trans);
+	for (int ec=0; ec<clusters.get_size(); ec++) {
+	  for (int center_atom=0; center_atom<clusters(ec).get_size(); center_atom++) {
+	    rVector3d lat_shift=site-clusters(ec)(center_atom);
+	    if (is_int(inv_cell*lat_shift)) {
+	      ArrayrVector3d *to_add=new ArrayrVector3d(clusters(ec).get_size());
+	      int j=0;
+	      (*to_add)(j)=site;
+	      j++;
+	      for (int i=0; i<clusters(ec).get_size(); i++) {
+		if (i!=center_atom) {
+		  (*to_add)(j)=clusters(ec)(i)+lat_shift;
+		  j=j+1;
+		}
+	      }
+	      long_cluster_list << to_add;
+	      long_eci_list << new Real(*e);
+	    }
+	  }
+	}
+      }
+    }  
+  }
+  LinkedList_to_Array(o_cluster,long_cluster_list);
+  LinkedList_to_Array(o_eci,long_eci_list);
+}
+
+/*
+void calc_correlation(Array<Real> *correlation, int components, const Structure &str, const Array<ArrayrVector3d> &clusters, const rMatrix3d &cell) {
+  Real accum=0.;
+  int count=0;
+  LatticePointInCellIterator t(cell,str.cell);
+  for ( ;t; t++) {
+    for (int c=0; c<clusters.get_size(); c++) {
+      Real sigma=1.;
+      for (int at=0; at<clusters(c).get_size(); at++) {
+        sigma=sigma*str.atom_type(which_atom(t+clusters(c)(at),str.atom_pos));
+      }
+      accum+=sigma;
+      count++;
+    }
+  }
+  return accum/(Real)count;
+}
+*/
+
+Real find_empty_eci(const LinkedList<ArrayrVector3d> &cluster_list, const LinkedList<Real> &eci_list) {
+  Real E_ref=0.;
+  LinkedListIterator<ArrayrVector3d> ic(cluster_list);
+  LinkedListIterator<Real> ie(eci_list);
+  for (;ic; ic++, ie++) {
+    if (ic->get_size()==0) E_ref=*ie;
+  }
+  return E_ref;
+}
+
+void CorrFuncTable::init_from_site_type_list(const Array<Array<int> > &site_type_list) {
+  int c=0;
+  for (int i=0; i<site_type_list.get_size(); i++) {
+    c=MAX(c,site_type_list(i).get_size());
+  }
+  init(c);
+}
+
+void make_square_corr_matrix(Array2d<Real> *psm, const Array<Array<Real> > &rm) {
+  int comp=rm(0).get_size();
+  psm->resize(iVector2d(comp,comp));
+  for (int i=0; i<comp; i++) {
+    (*psm)(0,i)=1.;
+    for (int j=1; j<comp; j++) {
+      (*psm)(j,i)=rm(j-1)(i);
+    }
+  }
+}
+
+void TrigoCorrFuncTable::init(int comp) {
+  Array<Array<Array<Real> > > &table=*this;
+  table.resize(comp-1);
+  for (int m=2; m<=comp; m++) {
+    table(m-2).resize(m-1);
+    for (int t=0; t<m-1; t++) {
+      table(m-2)(t).resize(m);
+    }
+    for (int s=0; s<m; s++) {
+      for (int t=1; t<=(m/2); t++) {
+	table(m-2)(2*t-2)(s)=-cos(2*M_PI*s*t/m);
+      }
+      for (int t=1; t<=((m+1)/2-1); t++) {
+	table(m-2)(2*t-1)(s)=-sin(2*M_PI*s*t/m);
+      }
+    }
+  }
+}
+
+GenericPlugIn<CorrFuncTable> *GenericPlugIn<CorrFuncTable>::list=NULL;
+SpecificPlugIn<CorrFuncTable,TrigoCorrFuncTable> TrigoCorrFuncPlugIn("trigo");
+
+void find_equivalent_clusters(Array<MultiCluster> *pclusters, const MultiCluster &cluster,
+                      const rMatrix3d &cell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans) {
+  rMatrix3d inv_cell=!cell;
+  LinkedList<MultiCluster> list;
+  for (int op=0; op<point_op.get_size(); op++) {
+    MultiCluster *ptransfo_cluster=new MultiCluster(cluster.clus.get_size());
+    apply_symmetry(ptransfo_cluster,point_op(op),trans(op),cluster);
+    LinkedListIterator<MultiCluster> i(list);
+    for ( ; i; i++) {
+      if (equivalent_mod_cell(*i,*ptransfo_cluster,inv_cell)) break;
+    }
+    if (!i) {
+      list << ptransfo_cluster;
+    }
+    else {
+      delete ptransfo_cluster;
+    }
+  }
+  LinkedList_to_Array(pclusters,list);
+}
+
+int calc_multiplicity(const MultiCluster &cluster,
+                              const rMatrix3d &cell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans) {
+  Array<MultiCluster> equiv;
+  find_equivalent_clusters(&equiv, cluster,cell,point_op,trans);
+  return equiv.get_size();
+}
+
+Real calc_correlation(const Structure &str, const Array<MultiCluster> &clusters, const rMatrix3d &cell, const Array<Array<Array<Real> > > &corrfunc) {
+  Real accum=0.;
+  int count=0;
+  rMatrix3d inv_strcell=!str.cell;
+  LatticePointInCellIterator t(cell,str.cell);
+  for ( ;t; t++) {
+    for (int c=0; c<clusters.get_size(); c++) {
+      Real sigma=1.;
+      for (int at=0; at<clusters(c).clus.get_size(); at++) {
+	  Real spin=corrfunc(clusters(c).site_type(at))(clusters(c).func(at))(str.atom_type(which_atom(str.atom_pos,t+clusters(c).clus(at),inv_strcell)));
+        sigma=sigma*spin;
+      }
+      accum+=sigma;
+      count++;
+    }
+  }
+  return accum/(Real)count;
+}
+
+Real calc_correlation(const Structure &str, const MultiCluster &cluster,
+                      const rMatrix3d &cell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans, const Array<Array<Array<Real> > > &corrfunc) {
+  Array<MultiCluster> clusters;
+  find_equivalent_clusters(&clusters, cluster, cell, point_op, trans);
+  return calc_correlation(str,clusters,cell,corrfunc);
+}
+
+int neg_mod(int x, int m) {
+  if (x<0) {x+=(-x/m+1)*m;}
+  return (x % m);
+}
+
+Real calc_correlation_fast(Tensor<int> *ptab_str, const Structure &str, const Array<MultiCluster> &clusters, const Structure &lat,  const Array<Array<Array<Real> > > &corrfunc) {
+  rMatrix3d inv_cell=!lat.cell;
+  if (ptab_str->get_size().get_size()==0) {
+    Array<int> supcel(4);
+    rMatrix3d supscale=(!lat.cell)*str.cell;
+    for (int i=0; i<3; i++) {
+      for (int j=0; j<3; j++) {
+	if (i!=j) {
+	  if (!near_zero(supscale(i,j))) {ERRORQUIT("Fast algorithm needs a simple supercell");}
+	}
+	else {supcel(i)=iround(supscale(i,j));}
+      }
+    }
+    supcel(3)=lat.atom_pos.get_size();
+    ptab_str->resize(supcel);
+    for (int at=0; at<str.atom_pos.get_size(); at++) {
+      int atl=which_atom(lat.atom_pos, str.atom_pos(at),inv_cell);
+      if (atl==-1) {ERRORQUIT("Lattice/structure mismatch");}
+      iVector3d t=to_int(inv_cell*(str.atom_pos(at)-lat.atom_pos(atl)));
+      Array<int> cellat(4);
+      for (int i=0; i<3; i++) {cellat(i)=neg_mod(t(i),supcel(i));}
+      cellat(3)=atl;
+      (*ptab_str)(cellat)=str.atom_type(at);
+    }
+  }
+  Array<Array<Array<int> > > clus_int(clusters.get_size());
+  for (int c=0; c<clusters.get_size(); c++) {
+    clus_int(c).resize(clusters(c).clus.get_size());
+    for (int p=0; p<clusters(c).clus.get_size(); p++) {
+      int atl=which_atom(lat.atom_pos, clusters(c).clus(p),inv_cell);
+      if (atl==-1) {ERRORQUIT("Lattice/cluster mismatch");}
+      iVector3d t=to_int(inv_cell*(clusters(c).clus(p)-lat.atom_pos(atl)));
+      clus_int(c)(p).resize(4);
+      for (int i=0; i<3; i++) {clus_int(c)(p)(i)=t(i);}
+      clus_int(c)(p)(3)=atl;
+    }
+  }
+  Real accum=0.;
+  int count=0;
+  Array<int> supcel=ptab_str->get_size();
+  iVector3d supcelt(supcel(0),supcel(1),supcel(2));
+  MultiDimIterator<iVector3d> cell(supcelt);
+  for (; cell; cell++) {
+    for (int c=0; c<clusters.get_size(); c++) {
+      Real sigma=1.;
+      for (int at=0; at<clusters(c).clus.get_size(); at++) {
+	Array<int> cellat(4);
+	for (int i=0; i<3; i++) {cellat(i)=neg_mod(((iVector3d &)cell)(i)+clus_int(c)(at)(i),supcel(i));}
+	cellat(3)=clus_int(c)(at)(3);
+	Real spin=corrfunc(clusters(c).site_type(at))(clusters(c).func(at))((*ptab_str)(cellat));
+        sigma=sigma*spin;
+      }
+      accum+=sigma;
+      count++;
+    }
+  }
+  return accum/(Real)count;
+}
+
+void find_clusters_overlapping_site(Array<MultiCluster> *o_cluster, Array<int> *o_which,
+				    const rVector3d &site,
+				    const SpaceGroup &space_group,
+				    const LinkedList<MultiCluster> &cluster_list) {
+  rMatrix3d inv_cell=!space_group.cell;
+  LinkedList<MultiCluster> long_cluster_list;
+  LinkedList<int> long_which_list;
+  LinkedListIterator<MultiCluster> c(cluster_list);
+  int e=0;
+  for ( ; c; c++,e++) {
+    if (c->clus.get_size()>0) {
+      Array<MultiCluster> clusters;
+      find_equivalent_clusters(&clusters, *c,space_group.cell,space_group.point_op,space_group.trans);
+      for (int ec=0; ec<clusters.get_size(); ec++) {
+	for (int center_atom=0; center_atom<clusters(ec).clus.get_size(); center_atom++) {
+	  rVector3d lat_shift=site-clusters(ec).clus(center_atom);
+	  if (is_int(inv_cell*lat_shift)) {
+	    MultiCluster *to_add=new MultiCluster(clusters(ec).clus.get_size());
+	    int j=0;
+	    to_add->clus(j)=site;
+	    to_add->site_type(j)=clusters(ec).site_type(center_atom);
+	    to_add->func(j)=clusters(ec).func(center_atom);
+	    j++;
+	    for (int i=0; i<clusters(ec).clus.get_size(); i++) {
+	      if (i!=center_atom) {
+		to_add->clus(j)=clusters(ec).clus(i)+lat_shift;
+		to_add->site_type(j)=clusters(ec).site_type(i);
+		to_add->func(j)=clusters(ec).func(i);
+		j=j+1;
+	      }
+	    }
+	    long_cluster_list << to_add;
+	    long_which_list << new int(e);
+	  }
+	}
+      }
+    }  
+  }
+  LinkedList_to_Array(o_cluster,long_cluster_list);
+  LinkedList_to_Array(o_which,long_which_list);
+}
+
+void calc_corr_to_conc(Array2d<Real> *pmat, const Structure &lat, const Array<Array<int> > &site_type_list, const SpaceGroup &spacegroup, const Array<Array<Array<Real> > > &corrfunc, Array<Real> *p_pt_mult) {
+  int total_species=0;
+  for (int i=0; i<site_type_list.get_size(); i++) {
+    total_species=MAX(total_species,1+max(site_type_list(i)));
+  }
+  /*
+  Array<Real> max_conc_vector(total_species);
+  zero_array(&max_conc_vector);
+  for (int i=0; i<lat.atom_type.get_size(); i++) {
+    for (int j=0; j<site_type_list(lat.atom_type(i)).get_size(); j++) {
+      max_conc_vector(site_type_list(lat.atom_type(i))(j))+=1.;
+    }
+  }
+  */
+  Structure strnb;
+  strnb=lat;
+  for (int i=0; i<strnb.atom_type.get_size(); i++) {
+    strnb.atom_type(i)=site_type_list(strnb.atom_type(i)).get_size();
+  }
+  MultiClusterBank point(strnb,1,spacegroup);
+  rMatrix3d invcell=!(lat.cell);
+
+  LinkedListIterator<MultiCluster> c(point.get_cluster_list());
+  Array<int> nb_species(point.get_cluster_list().get_size());
+  Array<Array<int> > equiv_site(nb_species.get_size());
+  for (int i=0; i<nb_species.get_size(); i++, c++) {
+    nb_species(i)=site_type_list(lat.atom_type(which_atom(lat.atom_pos,c->clus(0),invcell))).get_size();
+    Array<MultiCluster> eq_clusters;
+    find_equivalent_clusters(&eq_clusters, *c, lat.cell, spacegroup.point_op,  spacegroup.trans);
+    equiv_site(i).resize(eq_clusters.get_size());
+    for (int j=0; j<eq_clusters.get_size(); j++) {
+      equiv_site(i)(j)=which_atom(lat.atom_pos,eq_clusters(j).clus(0),invcell);
+    }
+  }
+
+  MultiDimIterator<Array<int> > endpt(nb_species);
+  Array<Array<Real> > corr_basis;
+  LinkedList<Array<Real> > conc_basis_list;
+  Structure str;
+  str=lat;
+  zero_array(&(str.atom_type));
+  
+  if (p_pt_mult) {
+    p_pt_mult->resize(point.get_cluster_list().get_size());
+    LinkedListIterator<MultiCluster> c(point.get_cluster_list());
+    int i=0;
+    for (; c; c++, i++) {
+      (*p_pt_mult)(i)=calc_multiplicity(*c,spacegroup.cell,spacegroup.point_op,spacegroup.trans)/(Real)(lat.atom_type.get_size());
+    }
+  }
+
+  int nb_in_basis=0;
+  for ( ; endpt; endpt++) {
+    for (int i=0; i<nb_species.get_size(); i++) {
+      for (int j=0; j<equiv_site(i).get_size(); j++) {
+	str.atom_type(equiv_site(i)(j))=((Array<int> &)endpt)(i);
+      }
+    }
+    /*    cout << (Array<int> &)endpt << endl;
+    {
+      Array<AutoString> atom_label(5);
+      atom_label(0)=AutoString("A");
+      atom_label(1)=AutoString("B");
+      atom_label(2)=AutoString("C");
+      atom_label(3)=AutoString("D");
+      atom_label(4)=AutoString("E");
+      write_structure(str, lat, site_type_list, atom_label, lat.cell, cout);
+      cout << "end" << endl << endl;
+    }
+    */
+    LinkedList<Real> corr_list;
+    LinkedListIterator<MultiCluster> c(point.get_cluster_list());
+    corr_list << new Real(1.);
+    for ( ; c; c++) {
+      Real corr=calc_correlation(str,*c,spacegroup.cell,spacegroup.point_op,spacegroup.trans,corrfunc);
+      if (p_pt_mult) {corr*=calc_multiplicity(*c,spacegroup.cell,spacegroup.point_op,spacegroup.trans)/(Real)(lat.atom_type.get_size());}
+      corr_list << new Real(corr);
+    }
+    Array<Real> cur_corr;
+    LinkedList_to_Array(&cur_corr,corr_list);
+    if (build_basis(&corr_basis,&nb_in_basis,cur_corr)) {
+      Array<Real> conc_vector(total_species);
+      zero_array(&conc_vector);
+      for (int i=0; i<str.atom_type.get_size(); i++) {
+	conc_vector(site_type_list(lat.atom_type(i))(str.atom_type(i)))+=1.;
+      }
+      for (int i=0; i<conc_vector.get_size(); i++) {
+	conc_vector(i)/=(Real)(lat.atom_type.get_size());
+      }
+      conc_basis_list << new Array<Real>(conc_vector);
+    }
+  }
+
+  /*
+  MultiDimIterator<Array<int> > endpt(str.atom_type);
+  Array<Array<Real> > corr_basis;
+  LinkedList<Array<Real> > conc_basis_list;
+  
+  int nb_in_basis=0;
+  for ( ; endpt; endpt++) {
+
+    for (int i=0; i<str.atom_type.get_size(); i++) {
+      str.atom_type(i)=((Array<int> &)endpt)(lat.atom_type(i));
+    }
+
+    str.atom_type=(Array<int> &)endpt;
+    LinkedList<Real> corr_list;
+    LinkedListIterator<MultiCluster> c(point.get_cluster_list());
+    corr_list << new Real(1.);
+    for ( ; c; c++) {
+      Real corr=calc_correlation(str,*c,spacegroup.cell,spacegroup.point_op,spacegroup.trans,corrfunc);
+      if (usemultcorr) {corr*=calc_multiplicity(*c,spacegroup.cell,spacegroup.point_op,spacegroup.trans)/(Real)(lat.atom_type.get_size());}
+      corr_list << new Real(corr);
+    }
+    Array<Real> cur_corr;
+    LinkedList_to_Array(&cur_corr,corr_list);
+    if (build_basis(&corr_basis,&nb_in_basis,cur_corr)) {
+      Array<Real> conc_vector(total_species);
+      zero_array(&conc_vector);
+      for (int i=0; i<str.atom_type.get_size(); i++) {
+	conc_vector(site_type_list(lat.atom_type(i))(str.atom_type(i)))+=1.;
+      }
+      for (int i=0; i<conc_vector.get_size(); i++) {
+	conc_vector(i)/=(Real)(lat.atom_type.get_size());
+      }
+      conc_basis_list << new Array<Real>(conc_vector);
+    }
+  }
+  */
+
+  Array2d<Real> corrmat(nb_in_basis,nb_in_basis);
+  for (int i=0; i<nb_in_basis; i++) {
+    for (int j=0; j<nb_in_basis; j++) {
+      corrmat(i,j)=corr_basis(j)(i);
+    }
+  }
+  Array2d<Real> icorrmat;
+  invert_matrix(&icorrmat,corrmat);
+  LinkedListIterator<Array<Real> > ic(conc_basis_list);
+  Array2d<Real> concmat(ic->get_size(),nb_in_basis);
+  for (int i=0; i<nb_in_basis; i++, ic++) {
+    for (int j=0; j<ic->get_size(); j++) {
+      concmat(j,i)=(*ic)(j);
+    }
+  }
+  //  cerr << corrmat << endl;
+  //  cerr << concmat << endl;
+  product(pmat,concmat,icorrmat);
+}
+
+void extract_nonredundant(Array2d<Real> *pnored, Array2d<Real> *pnoredtored, Array<Real> *pconst, const Array2d<Real> &mat) {
+  int dim=mat.get_size()(1);
+  Array<Array<Real> > basis(dim);
+  int nb_in_basis=1;
+  basis(0).resize(dim);
+  zero_array(&basis(0));
+  basis(0)(0)=1.;
+  for (int i=0; i<mat.get_size()(0); i++) {
+    Array<Real> v;
+    extract_row(&v,mat,i);
+    v(0)=0.;
+    build_basis(&basis,&nb_in_basis,v);
+  }
+  pnored->resize(nb_in_basis-1,dim-1);
+  for (int i=0; i<nb_in_basis-1; i++) {
+    for (int j=0; j<dim-1; j++) {
+      (*pnored)(i,j)=basis(i+1)(j+1);
+    }
+  }
+  Array2d<Real> bignored(nb_in_basis,dim);
+  for (int i=0; i<nb_in_basis; i++) {
+    for (int j=0; j<dim; j++) {
+      bignored(i,j)=basis(i)(j);
+    }
+  }
+  Array2d<Real> bignoredt,mat_bignoredt,bignored_bignoredt,inv,bignoredtored;
+  transpose_matrix(&bignoredt,bignored);
+  product(&mat_bignoredt,mat,bignoredt);
+  product(&bignored_bignoredt,bignored,bignoredt);
+  invert_matrix(&inv,bignored_bignoredt);
+  product(&bignoredtored,mat_bignoredt,inv);
+  extract_column(pconst,bignoredtored,0);
+  Array<int> cols(bignoredtored.get_size()(1)-1);
+  for (int i=0; i<cols.get_size(); i++) {
+    cols(i)=i+1;
+  }
+  extract_columns(pnoredtored,bignoredtored,cols);
+/*
+  pnored->resize(dim-1,dim-1);
+  for (int i=0; i<dim-1; i++) {
+    for (int j=0; j<dim-1; j++) {
+      (*pnored)(i,j)=basis(i+1)(j+1);
+    }
+  }
+  Array2d<Real> inv,tmp;
+  ArrayArray_to_Array2d(&tmp,basis,0);
+  invert_matrix(&inv,tmp);
+  product(&tmp,mat,inv);
+  extract_column(pconst,tmp,0);
+  Array<int> cols(dim-1);
+  for (int i=0; i<cols.get_size(); i++) {
+    cols(i)=i+1;
+  }
+  extract_columns(pnoredtored,tmp,cols);
+*/
+}
+
+void calc_concentration(Array<Real> *pconc, const Array<int> &atom_type, int nbatomtype) {
+  Real dc=1./(Real)atom_type.get_size();
+  pconc->resize(nbatomtype);
+  zero_array(pconc);
+  for (int i=0; i<atom_type.get_size(); i++) {
+    (*pconc)(atom_type(i))+=dc;
+  }
+}
+
+int calc_concentration(Array<Real> *pconc, const Structure &lattice, const Array<Array<int> > &site_type_list, const Structure &str) {
+  int comp=0;
+  for (int i=0; i<site_type_list.get_size(); i++) {
+    comp=MAX(comp,max(site_type_list(i)));
+  }
+  comp++;
+  pconc->resize(comp);
+  zero_array(pconc);
+  rMatrix3d invcell=!lattice.cell;
+  Real tot=0.;
+  for (int i=0; i<str.atom_type.get_size(); i++) {
+    int s=which_atom(lattice.atom_pos,str.atom_pos(i),invcell);
+    if (s==-1) {return 0;}
+    (*pconc)(site_type_list(lattice.atom_type(s))(str.atom_type(i)))+=1.;
+    tot+=1.;
+  }
+  product(pconc,*pconc,1./tot);
+  return 1;
+}
+
+void calc_noredtored(Array2d<Real> *pmat, Array<Real> *pvec, const Structure &lat, const Array<Array<int> > &site_type_list) {
+  int total_species=0;
+  for (int i=0; i<site_type_list.get_size(); i++) {
+    total_species=MAX(total_species,1+max(site_type_list(i)));
+  }
+  Structure str;
+  str=lat;
+  Array<int> nb_species(site_type_list.get_size());
+  for (int i=0; i<site_type_list.get_size(); i++) {
+    nb_species(i)=site_type_list(i).get_size();
+  }
+  MultiDimIterator<Array<int> > endpt(nb_species);
+  Array<Array<Real> > conc_basis;
+  
+  int nb_in_basis=0;
+  Array<Real> ref(0);
+  for ( ; endpt; endpt++) {
+    for (int i=0; i<str.atom_type.get_size(); i++) {
+      str.atom_type(i)=((Array<int> &)endpt)(lat.atom_type(i));
+    }
+    Array<Real> cur_conc;
+    calc_concentration(&cur_conc,lat,site_type_list,str);
+    if (ref.get_size()==0) {
+      ref=cur_conc;
+    }
+    else {
+      diff(&cur_conc,cur_conc,ref);
+      build_basis(&conc_basis,&nb_in_basis,cur_conc);
+    }
+  }
+  *pvec=ref;
+  pmat->resize(ref.get_size(),nb_in_basis);
+  for (int i=0; i<ref.get_size(); i++) {
+    for (int j=0; j<nb_in_basis; j++) {
+      (*pmat)(i,j)=conc_basis(j)(i);
+    }
+  }
+}
+
+void calc_redtonored(Array2d<Real> *pmat, const Array2d<Real> &noredtored, const Array<Real> &noredtored_c, int keepconst) {
+  int dropconst=1-keepconst;
+  Array2d<Real> x(noredtored.get_size()(0),1+noredtored.get_size()(1));
+  for (int i=0; i<noredtored.get_size()(0); i++) {
+    x(i,0)=noredtored_c(i);
+    for (int j=0; j<noredtored.get_size()(1); j++) {
+      x(i,1+j)=noredtored(i,j);
+    }
+  }
+  Array2d<Real> xx,ixx;
+  inner_product(&xx,x,x);
+  invert_matrix(&ixx,xx);
+  Array2d<Real> mat;
+  product(&mat,x,ixx);
+  pmat->resize(mat.get_size()(1)-dropconst,mat.get_size()(0));
+  for (int i=0; i<pmat->get_size()(0); i++) {
+    for (int j=0; j<pmat->get_size()(1); j++) {
+      (*pmat)(i,j)=mat(j,dropconst+i);
+    }
+  }
+}
+
+void find_clusters_symmetry(SpaceGroup *psubgroup, const MultiCluster &cluster, const SpaceGroup &space_group) {
+  rMatrix3d inv_cell=!(space_group.cell);
+  LinkedList<rMatrix3d> point_list;
+  LinkedList<rVector3d> trans_list;
+  for (int op=0; op<space_group.point_op.get_size(); op++) {
+    MultiCluster transfo_cluster;
+    apply_symmetry(&transfo_cluster,space_group.point_op(op),space_group.trans(op),cluster);
+    if (equivalent_mod_cell(transfo_cluster,cluster,inv_cell)) {
+      rVector3d shift(0.,0.,0.);
+      for (int i=0; i<cluster.clus.get_size(); i++) {
+	shift+=(cluster.clus(i)-transfo_cluster.clus(i));
+      }
+      shift=shift/(Real)(cluster.clus.get_size());
+      point_list << new rMatrix3d(space_group.point_op(op));
+      trans_list << new rVector3d(space_group.trans(op)+shift);
+    }
+  }
+  psubgroup->cell=space_group.cell;
+  LinkedList_to_Array(&(psubgroup->point_op),point_list);
+  LinkedList_to_Array(&(psubgroup->trans),trans_list);
+}
+
+Real calc_correlation_atomcluster(const Array<rVector3d> &atom_pos, const Array<int> &atom_type, const Array<MultiCluster> &clusters, const rMatrix3d &cell, const Array<Array<Array<Real> > > &corrfunc, int *pmult) {
+  if (clusters(0).clus.get_size()==0) {
+    if (pmult) {*pmult=1;}
+    return 1.;
+  }
+  Real accum=0.;
+  int count=0;
+  rMatrix3d icell=!cell;
+
+  for (int c=0; c<clusters.get_size(); c++) {
+    for (int p=0; p<atom_pos.get_size(); p++) {
+      rVector3d shift=(atom_pos(p)-clusters(c).clus(0));
+      if (is_int(icell*shift)) {
+	Real sigma=1.;
+	int i;
+	for (i=0; i<clusters(c).clus.get_size(); i++) {
+	  int at=which_atom(atom_pos,clusters(c).clus(i)+shift);
+	  if (at==-1) {break;}
+	  Real spin=corrfunc(clusters(c).site_type(i))(clusters(c).func(i))(atom_type(at));
+	  sigma*=spin;
+	}
+	if (i==clusters(c).clus.get_size()) {
+	  //cerr << clusters(c).clus << endl;
+	  accum+=sigma;
+	  count++;
+	}
+      }
+    }
+  }
+  if (pmult) {*pmult=count;}
+  return accum;
+}
+
diff --git a/src/calccorr.hh b/src/calccorr.hh
new file mode 100644
index 0000000..59e4963
--- /dev/null
+++ b/src/calccorr.hh
@@ -0,0 +1,67 @@
+#ifndef _CALCCORR_H_
+#define _CALCCORR_H_
+
+#include "findsym.h"
+#include "gceutil.h"
+
+void find_equivalent_clusters(Array<ArrayrVector3d> *pclusters, const Array<rVector3d> &cluster,
+                              const rMatrix3d &cell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans);
+
+int calc_multiplicity(const Array<rVector3d> &cluster,
+                              const rMatrix3d &cell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans);
+
+Real calc_correlation(const Structure &str, const Array<ArrayrVector3d> &clusters, const rMatrix3d &cell);
+
+Real calc_correlation(const Structure &str, const Array<rVector3d> &cluster,
+                      const rMatrix3d &cell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans);
+
+void find_clusters_overlapping_site(Array<ArrayrVector3d> *o_cluster, Array<Real> *o_eci,
+				    const rVector3d &site,
+				    const Structure &lattice, const SpaceGroup &space_group,
+				    const LinkedList<ArrayrVector3d> &cluster_list, const LinkedList<Real> &eci_list, int skipzeros=0);
+
+
+Real find_empty_eci(const LinkedList<ArrayrVector3d> &c, const LinkedList<Real> &e);
+
+class CorrFuncTable: public Array<Array<Array<Real> > > {
+ public:
+  CorrFuncTable(): Array<Array<Array<Real> > >() {}
+  virtual void init(int comp) {}
+  void init_from_site_type_list(const Array<Array<int> > &site_type_list);
+};
+
+void make_square_corr_matrix(Array2d<Real> *psm, const Array<Array<Real> > &rm);
+
+class TrigoCorrFuncTable: public CorrFuncTable {
+ public:
+  TrigoCorrFuncTable(): CorrFuncTable() {}
+  void init(int comp);
+};
+
+void find_equivalent_clusters(Array<MultiCluster> *pclusters, const MultiCluster &cluster,
+                      const rMatrix3d &cell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans);
+int calc_multiplicity(const MultiCluster &cluster,
+		      const rMatrix3d &cell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans);
+Real calc_correlation(const Structure &str, const Array<MultiCluster> &clusters, const rMatrix3d &cell, const Array<Array<Array<Real> > > &corrfunc);
+Real calc_correlation(const Structure &str, const MultiCluster &cluster,
+                      const rMatrix3d &cell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans, const Array<Array<Array<Real> > > &corrfunc);
+Real calc_correlation_fast(Tensor<int> *ptab_str, const Structure &str, const Array<MultiCluster> &clusters, const Structure &lat,  const Array<Array<Array<Real> > > &corrfunc);
+
+void find_clusters_overlapping_site(Array<MultiCluster> *o_cluster, Array<int> *o_which,
+				    const rVector3d &site,
+				    const SpaceGroup &space_group,
+				    const LinkedList<MultiCluster> &cluster_list);
+
+void calc_corr_to_conc(Array2d<Real> *pmat, const Structure &lat, const Array<Array<int> > &site_type_list, const SpaceGroup &spacegroup, const Array<Array<Array<Real> > > &corrfunc, Array<Real> *p_pt_mult=NULL);
+void extract_nonredundant(Array2d<Real> *pnored, Array2d<Real> *pnoredtored, Array<Real> *pconst, const Array2d<Real> &mat);
+
+void calc_concentration(Array<Real> *pconc, const Array<int> &atom_type, int nbatomtype);
+int calc_concentration(Array<Real> *pconc, const Structure &lattice, const Array<Array<int> > &site_type_list, const Structure &str);
+void calc_noredtored(Array2d<Real> *pmat, Array<Real> *pvec, const Structure &lat, const Array<Array<int> > &site_type_list);
+void calc_redtonored(Array2d<Real> *pmat, const Array2d<Real> &noredtored, const Array<Real> &noredtored_c, int keepconst=0);
+
+void find_clusters_symmetry(SpaceGroup *psubgroup, const MultiCluster &cluster, const SpaceGroup &space_group);
+
+Real calc_correlation_atomcluster(const Array<rVector3d> &atom_pos, const Array<int> &atom_type, const Array<MultiCluster> &clusters, const rMatrix3d &cell, const Array<Array<Array<Real> > > &corrfunc, int *pmult=NULL);
+
+#endif
diff --git a/src/calcdE b/src/calcdE
new file mode 100755
index 0000000..fa0d6c2
--- /dev/null
+++ b/src/calcdE
@@ -0,0 +1,5 @@
+#!/bin/csh
+cellcvrt -c < str.out | tail -n +7 > strc.out
+cellcvrt -c < str_unpert.out | tail -n +7 > strc_unpert.out
+#paste strc.out strc_unpert.out force.out | awk '{print $1-$5,$2-$6,$3-$7,$9,$10,$11}'
+paste strc.out strc_unpert.out force.out | awk '{s+=($1-$5)*$9+($2-$6)*$10+($3-$7)*$11} END {print -s;}'
diff --git a/src/calcdisp.c++ b/src/calcdisp.c++
new file mode 100644
index 0000000..fe51210
--- /dev/null
+++ b/src/calcdisp.c++
@@ -0,0 +1,47 @@
+#include "getvalue.h"
+#include "parse.h"
+#include "phonlib.h"
+#include "version.h"
+#include <fstream.h>
+
+rVector3d cylindrize(const rVector3d &d, const rMatrix3d &cell) {
+    rVector3d half(0.5,0.5,0.5);
+    rVector3d wd=cell*(mod1((!cell)*d+half)-half);
+    return wd;
+}
+
+int main(int argc, char *argv[]) {
+  char *unrelfilename="str.out";
+  char *relfilename="str_relax.out";
+  int defval=0;
+  AskStruct options[]={
+    {"","CALCulate DISPlacements " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-u","Unrelaxed structure (default: str.out)",STRINGVAL,&unrelfilename},
+    {"-r","Relaxed structure (default: str_relax.out)",STRINGVAL,&relfilename},
+    {"-d","Use all defaults",BOOLVAL,&defval}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  Structure ustr,rstr;
+  Array<Arrayint> site_type_list;
+  Array<AutoString> atom_label;
+  rMatrix3d axes;
+  {
+    ifstream file(unrelfilename);
+    if (!file) ERRORQUIT("Unable to open unrelaxed file.");
+    parse_lattice_file(&ustr.cell, &ustr.atom_pos, &ustr.atom_type, &site_type_list, &atom_label, file, &axes);
+  }
+  {
+    ifstream file(relfilename);
+    if (!file) ERRORQUIT("Unable to open relaxed file.");
+    parse_lattice_file(&rstr.cell, &rstr.atom_pos, &rstr.atom_type, &site_type_list, &atom_label, file, &axes);
+  }
+  reorder_atoms(&rstr, ustr);
+  for (int i=0; i<ustr.atom_pos.get_size(); i++) {
+      rVector3d d=(rstr.atom_pos(i)-ustr.atom_pos(i));
+      d=cylindrize(d,ustr.cell);
+      cout << atom_label(site_type_list(ustr.atom_type(i))(0)) << " " << ustr.atom_pos(i) << " " << d << endl;
+  }
+}
diff --git a/src/calcelas.c++ b/src/calcelas.c++
new file mode 100644
index 0000000..8defc0c
--- /dev/null
+++ b/src/calcelas.c++
@@ -0,0 +1,225 @@
+#include <fstream.h>
+#include <sys/stat.h>
+#include "getvalue.h"
+#include "parse.h"
+#include "version.h"
+#include "findsym.h"
+#include "arraylist.h"
+#include "tensorsym.h"
+#include "lstsqr.h"
+
+//extern char *helpstring;
+char *helpstring="";
+
+void convert(rMatrix3d *mat, const rTensor &ten) {
+  Array<int> i(2);
+  for (i(0)=0; i(0)<3; i(0)++) {
+    for (i(1)=0; i(1)<3; i(1)++) {
+      (*mat)(i(0),i(1))=ten(i);
+    }
+  }
+}
+
+int main(int argc, char *argv[]) {
+  rMatrix3d Id;
+  Id.identity();
+  char *strfilename="str_relax.out";
+  Real max_strain=0.01;
+  int nb_strain=1;
+  int dohelp=0;
+  int sigdig=5;
+  int fit=0;
+  int dummy=0;
+  AskStruct options[]={
+    {"","CALCulate ELAStic constants " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-f","Fit elastic constant (instead of the default, generate perturbations)",BOOLVAL,&fit},
+    {"-s","Input file defining the relaxed structure (default: str_relax.out)",STRINGVAL,&strfilename},
+    {"-ms","Maximum strain magnitude imposed (default: 0.01)",REALVAL,&max_strain},
+    {"-ns","Number of strain values (default: 1)",INTVAL,&nb_strain},
+    {"-sig","Number of significant digits printed (default: 5)",INTVAL,&sigdig},
+    {"-z","Tolerance for finding symmetry operations (default: 1e-3)",REALVAL,&zero_tolerance},
+    {"-h","Display more help",BOOLVAL,&dohelp},
+    {"-d","Use all default values",BOOLVAL,&dummy}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+
+  Structure str;
+  Array<AutoString> atom_label;
+  rMatrix3d axes;
+  {
+    Array<Arrayint> site_type_list;
+    ifstream file(strfilename);
+    if (!file) ERRORQUIT("Unable to open relaxed structure file.");
+    parse_lattice_file(&str.cell, &str.atom_pos, &str.atom_type, &site_type_list, &atom_label, file, &axes);
+    if (fabs(det(str.cell))<zero_tolerance) ERRORQUIT("Lattice vectors are coplanar.");
+    wrap_inside_cell(&str.atom_pos,str.atom_pos,str.cell);
+    fix_atom_type(&str,site_type_list);
+  }
+
+  SpaceGroup spacegroup;
+  spacegroup.cell=str.cell;
+  find_spacegroup(&spacegroup.point_op,&spacegroup.trans,str.cell,str.atom_pos,str.atom_type);
+  
+  SpaceGroup pointgroup;
+  pointgroup_from_spacegroup(&pointgroup.point_op, spacegroup.point_op);
+
+  if (!fit) {
+    Array<Array<int> > symflip(1);
+    symflip(0).resize(2);  symflip(0)(0)=0;  symflip(0)(1)=1;
+    Array<rTensor> pert_strain_t;
+    find_symmetry_breaking_basis(&pert_strain_t, 2,pointgroup, symflip);
+    
+    for (int pert=0; pert<pert_strain_t.get_size(); pert++) {
+      for (int m=1; m>=-1; m-=2) {
+	rMatrix3d strain;
+	convert(&strain,pert_strain_t(pert));
+        strain=max_strain*((Real)m)*strain;
+	Structure sstr;
+	strain_str(&sstr,str,strain);
+	// check if negative pert equivalent;
+	if (m==-1) {
+          rMatrix3d ipluscell=!((Id-strain)*str.cell);
+	  int op=0;
+	  for ( ; op<pointgroup.point_op.get_size(); op++) {
+            if (is_int(ipluscell*pointgroup.point_op(op)*sstr.cell)) break;
+	  }
+	  if (op<pointgroup.point_op.get_size()) break;
+	}
+	
+	ostrstream pertname;
+	pertname << "p" << (m==-1 ? '-' : '+' ) << max_strain << "_" << pert << '\0';
+	cerr << " " << pertname.str() << endl;
+	mkdir(pertname.str(),S_IRWXU | S_IRWXG | S_IRWXO);
+	chdir_robust(pertname.str());
+	{
+	  ofstream unpertstrfile("str.out");
+	  unpertstrfile.setf(ios::fixed);
+	  unpertstrfile.precision(sigdig);
+	  write_structure(sstr, atom_label, (Id+strain)*axes, unpertstrfile);
+	  ofstream waitfile("wait");
+	}
+	{
+	  ofstream strainfile("strain.out");
+	  for (int i=0; i<3; i++) {
+	    for (int j=0; j<3; j++) {
+	      strainfile << strain(i,j) << " ";
+	    }
+	    strainfile << endl;
+	  }
+	}
+	chdir_robust("..");
+      }
+    }
+  }
+  else { // fit instead of generate pert;
+    cerr << "Reading..." << endl;
+    system("ls p[-+]*/str_relax.out 2> /dev/null | sed 's+/str_relax.out++g' > pertlist.out");
+    LinkedList<rMatrix3d> stress_list;
+    LinkedList<rMatrix3d> strain_list;
+    {
+      ifstream volfile("pertlist.out");
+      while (skip_delim(volfile)) {
+        AutoString volname;
+        get_string(&volname,volfile);
+	cerr << volname;
+        chdir_robust(volname);
+
+        Structure sstr;
+        ifstream file("str_relax.out");
+        parse_structure_file(&(sstr.cell), &(sstr.atom_pos), &(sstr.atom_type), atom_label, file);
+	if (file_exists("stress.out")) {
+	  rMatrix3d strain=sstr.cell*(!str.cell)-Id;
+	  strain_list << new rMatrix3d(strain);
+          ifstream stressfile("stress.out");
+	  rMatrix3d stress;
+	  for (int i=0; i<3; i++) {
+	    for (int j=0; j<3; j++) {
+	      stressfile >> stress(i,j);
+	    }
+	  }
+          stress_list << new  rMatrix3d(stress);
+	  cerr << endl;
+        }
+	else {
+	  cerr << " cannot read stress.out file" << endl;
+	}
+
+	chdir_robust("..");
+      }
+    }
+    unlink("pertlist.out");
+
+    Array<Array<int> > symflip(3);
+    symflip(0).resize(2);  symflip(0)(0)=0;  symflip(0)(1)=1;
+    symflip(1).resize(2);  symflip(1)(0)=2;  symflip(1)(1)=3;
+    symflip(2).resize(4);  symflip(2)(0)=0;  symflip(2)(1)=2;  symflip(2)(2)=1;  symflip(2)(3)=3;
+    Array<rTensor> elas_basis;
+    find_symmetric_basis(&elas_basis, 4,pointgroup, symflip);
+    
+    int block=9;
+    if (stress_list.get_size()==0) {ERRORQUIT("No stress data found in p[-+]*/stress.out");}
+    Array<Real> big_stress(stress_list.get_size()*block);
+    Array2d<Real> big_eqnmat(stress_list.get_size()*block,elas_basis.get_size());
+    zero_array(&big_stress);
+    zero_array(&big_eqnmat);
+    
+    Array<int> size33(2);
+    size33(0)=3; size33(1)=3;
+    Array<int> size3333(4);
+    size3333(0)=3; size3333(1)=3; size3333(2)=3; size3333(3)=3;
+    LinkedListIterator<rMatrix3d> istress(stress_list);
+    LinkedListIterator<rMatrix3d> istrain(strain_list);
+    for (int p=0; istress; p++,istress++,istrain++) {
+      MultiDimIterator<iVector2d> i(iVector2d(3,3));
+      iVector2d &ai=(iVector2d &)i;
+      for (; i; i++) {
+	big_stress(p*block+ai(0)+ai(1)*3)=(*istress)(ai(0),ai(1));
+      }
+      for (int b=0; b<elas_basis.get_size(); b++) {
+	MultiDimIterator<Array<int> > i(size3333);
+	Array<int> &ai=(Array<int> &)i;
+	for (; i; i++) {
+	  big_eqnmat(p*block+ai(0)+ai(1)*3,b)+=elas_basis(b)(ai)*(*istrain)(ai(2),ai(3));
+	}
+      }
+    }
+    Array<Real> beta;
+    calc_ols(&beta,big_eqnmat,big_stress);
+    	  
+    Array<Real> stress_hat;
+    product(&stress_hat,big_eqnmat,beta);
+	
+    {
+      ofstream logfile("calcelas.log");
+      logfile << "system of equations:";
+      logfile << big_eqnmat << endl;
+
+      logfile << "actual stress   predicted stress   difference" << endl;
+      for (int i=0; i<big_stress.get_size(); i++) {
+	logfile << big_stress(i) << " " << stress_hat(i) << " " << (big_stress(i)-stress_hat(i)) << endl;
+      }
+      logfile << "end" << endl;
+    }
+
+    rTensor elas(size3333);
+    elas.zero();
+    for (int b=0; b<elas_basis.get_size(); b++) {
+      MultiDimIterator<Array<int> > i(size3333);
+      for (; i; i++) {
+	elas(i)+=-elas_basis(b)(i)*beta(b);
+      }
+    }
+
+    MultiDimIterator<Array<int> > i(size3333);
+    for (; i; i++) {
+      cout << elas(i) << endl;
+    }
+  }
+}
diff --git a/src/calces.c++ b/src/calces.c++
new file mode 100644
index 0000000..0341431
--- /dev/null
+++ b/src/calces.c++
@@ -0,0 +1,122 @@
+#include "getvalue.h"
+#include "parse.h"
+#include "phonlib.h"
+#include "version.h"
+#include <fstream.h>
+
+Real calc_ewald(const Structure &str, const Array<Real> &charges, Real eta=-1.0, Real prec=1e-25) {
+    rMatrix3d rcell=2.*M_PI*!(~str.cell);
+    LatticePointIterator lat(str.cell,1);
+    Real rmin=norm((rVector3d)lat);
+    LatticePointIterator rlat(rcell,1);
+    Real kmin=norm((rVector3d)rlat);
+    Real omega=fabs(det(str.cell));
+    if (eta<0) {
+      eta=sqrt(0.5*(kmin/rmin)*sqrt(log(prec)/log((prec*omega)/(4*M_PI))));
+      //cerr << eta << endl;
+    }
+    Real E=0.;
+    for (int i=0; i<str.atom_pos.get_size(); i++) {
+	for (int j=0; j<=i; j++) {
+	    Real qq=charges(i)*charges(j);
+	    Real doublecount=(j==i ? 0.5 : 1.);
+	    rVector3d dr=str.atom_pos(i)-str.atom_pos(j);
+	    lat.init(str.cell,(j==i));
+	    Real maxr=sqrt(-log(prec))/eta+norm(dr);
+	    int nt=0;
+	    while (1) {
+		Real r=norm((rVector3d)lat+dr);
+		if (r>maxr) break;
+		E+=qq*doublecount*erfc(eta*r)/r;
+		lat++;
+		nt++;
+	    }
+	    //cerr << "nReal=" << nt << endl;
+	    rlat.init(rcell,1);
+	    Real maxk2=4.*sqr(eta)*(-log(omega*prec/(4.*M_PI)));
+	    nt=0;
+	    while (1) {
+		rVector3d k=(rVector3d)rlat;
+		Real k2=norm2(k);
+		if (k2>maxk2) break;
+		E+=qq*cos(k*dr)*doublecount*exp(-k2/(4.*sqr(eta)))*4.*M_PI/omega/k2;
+		rlat++;
+		nt++;
+	    }
+	    //cerr << "nReciprocal=" << nt << endl;
+	    E-=doublecount*qq*M_PI/sqr(eta)/omega;
+	    if (i==j) {
+		E-=qq*eta/sqrt(M_PI);
+	    }
+	}
+    }
+    return E*14.39964886; // Coulomb constant in eV*A/e^2;
+}
+
+int main(int argc, char *argv[]) {
+  char *unrelfilename="str.out";
+  char *chargefilename="charges.in";
+  Real eta=-1.0;
+  Real prec=1e-25;
+  int defval=0;
+  AskStruct options[]={
+    {"-s","structure file (default: str.out)",STRINGVAL,&unrelfilename},
+    {"-c","Charge file (default: charges.in)",STRINGVAL,&chargefilename},
+    {"-e","eta",REALVAL,&eta},
+    {"-p","prec",REALVAL,&prec},
+    {"-d","Use all defaults",BOOLVAL,&defval}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+
+  Array<AutoString> species_name;
+  Array<Real> species_charge;
+  {
+    ifstream chargefile(chargefilename);
+    if (!chargefile) ERRORQUIT("Unable to open charges.in file.");
+    LinkedList<AutoString> specieslist;
+    LinkedList<Real> chargelist;
+    while (! chargefile.eof()) {
+	AutoString specie;
+	Real charge;
+	skip_delim(chargefile," \t=\n");
+	get_string(&specie,chargefile," \t=");
+	skip_delim(chargefile," \t=");
+	if (chargefile.eof()) break;
+	chargefile >> charge;
+	specieslist << new AutoString(specie);
+	chargelist << new Real(charge);
+    }
+    LinkedList_to_Array(&species_name,specieslist);
+    LinkedList_to_Array(&species_charge,chargelist);
+  }
+  //cerr << species_name << endl;
+  //cerr << species_charge << endl;
+
+  ifstream file(unrelfilename);
+  if (!file) ERRORQUIT("Unable to open unrelaxed file.");
+
+  while (1) {
+    if (file.eof()) break;
+    Structure ustr;
+    Array<Arrayint> site_type_list;
+    Array<AutoString> atom_label;
+    rMatrix3d axes;
+    parse_lattice_file(&ustr.cell, &ustr.atom_pos, &ustr.atom_type, &site_type_list, &atom_label, file, &axes);
+    skip_to_next_structure(file);
+    Array<Real> charges(ustr.atom_pos.get_size());
+    for (int i=0; i<ustr.atom_pos.get_size(); i++) {
+      int j=index_in_array(species_name,atom_label(site_type_list(ustr.atom_type(i))(0)));
+      if (j==-1) {
+	cerr << "Unable to find specie" << atom_label(site_type_list(ustr.atom_type(i))(0)) << endl;
+	ERRORQUIT("Aborting");
+      }
+      charges(i)=species_charge(j);
+    }
+    //cerr << charges << endl;
+    Real E=calc_ewald(ustr,charges,eta,prec);
+    cout << E << endl;
+  }
+}
diff --git a/src/calchull.c++ b/src/calchull.c++
new file mode 100644
index 0000000..5f731ec
--- /dev/null
+++ b/src/calchull.c++
@@ -0,0 +1,60 @@
+#include <fstream.h>
+#include "chull.h"
+#include "version.h"
+#include "getvalue.h"
+#include "integer.h"
+#include "arraylist.h"
+
+int main(int argc, char *argv[]) {
+  char *xfilename="";
+  int dummy;
+  AskStruct options[]={
+    {"","CALculate Convex HULL " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-f","input file",STRINGVAL,&xfilename},
+    {"-z","Tolerance for detecting co-planar points (default: 1e-3)",REALVAL,&zero_tolerance},
+    {"-d","Use all default values",BOOLVAL,&dummy}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+
+  {
+    ostrstream cmd;
+    cmd << "echo `cat " << xfilename << " | wc -l` "
+	<< "`head -1 " << xfilename << " | wc -w` > tmp.tmp" << '\0';
+    system(cmd.str());
+  }
+  int nb_param,nb_eqn;
+  {
+    ifstream size("tmp.tmp");
+    size >> nb_eqn >> nb_param;
+  }
+  unlink("tmp.tmp");
+
+  Array<Array<Real> > x(nb_eqn);
+  ifstream xfile(xfilename);
+  if (!xfile) {ERRORQUIT("Unable to open input file");}
+  for (int eqn=0; eqn<nb_eqn; eqn++) {
+    x(eqn).resize(nb_param);
+    for (int param=0; param<nb_param; param++) {
+      xfile >> x(eqn)(param);
+    }
+  }
+
+  Array<Real> ground(nb_param);
+  zero_array(&ground);
+  ground(nb_param-1)=-1.;
+  LinkedList<PolytopeFace> hull;
+  calc_convex_hull(&hull, x, ground);
+  {
+    ofstream gs_connect("connect.out");
+    LinkedListIterator<PolytopeFace> i(hull);
+    for (; i; i++) {
+      for (int j=0; j<i->pts.get_size(); j++) {
+	gs_connect << i->pts(j) << " ";
+      }
+      gs_connect << endl;
+    }
+  }
+}
diff --git a/src/calcmf.c++ b/src/calcmf.c++
new file mode 100644
index 0000000..6ce3929
--- /dev/null
+++ b/src/calcmf.c++
@@ -0,0 +1,159 @@
+#include "calcmf.h"
+
+CalcMeanField::CalcMeanField(const Structure &_lat, const Array<Array<int> > &_site_type_list, const Structure &_str, 
+		const SpaceGroup &space_group, const LinkedList<MultiCluster> &cluster_list, 
+		const Array<Array<Array<Real> > > &_corrfunc): ref_prob(), clusters(), eci(), corrfunc(_corrfunc), which_is_empty(-1), empty_mult(1.), do_LTE(0) {
+  LinkedListIterator<MultiCluster> ic(cluster_list);
+  for ( int i=0; ic; ic++, i++ ) {
+    if (ic->clus.get_size()==0) {which_is_empty=i;}
+  }
+  empty_mult=(Real)_str.atom_pos.get_size()/(Real)_lat.atom_pos.get_size();
+  ref_prob.resize(_str.atom_pos.get_size());
+  clusters.resize(_str.atom_pos.get_size());
+  rMatrix3d istrcell=!_str.cell;
+  rMatrix3d ilatcell=!_lat.cell;
+  for (int i=0; i<ref_prob.get_size(); i++) {
+    ref_prob(i).resize(_site_type_list(_lat.atom_type(which_atom(_lat.atom_pos, _str.atom_pos(i), ilatcell))).get_size());
+    if (_str.atom_type(i)==-1) {
+      for (int t=0; t<ref_prob(i).get_size(); t++) {
+	ref_prob(i)(t)=1./(Real)(ref_prob(i).get_size());
+      }
+    } else {
+      zero_array(&(ref_prob(i)));
+      ref_prob(i)(_str.atom_type(i))=1.;
+    }
+  }
+  for (int i=0; i<ref_prob.get_size(); i++) {
+    Array<MultiCluster> o_cluster;
+    Array<int> o_which;
+    find_clusters_overlapping_site(&o_cluster, &o_which, _str.atom_pos(i), space_group, cluster_list);
+    clusters(i).resize(o_cluster.get_size());
+    for (int c=0; c<clusters(i).get_size(); c++) {
+      int nbs=o_cluster(c).clus.get_size();
+      clusters(i)(c).which_eci=o_which(c);
+      clusters(i)(c).site.resize(nbs);
+      clusters(i)(c).site_type.resize(nbs);
+      clusters(i)(c).func.resize(nbs);
+      for (int s=0; s<nbs; s++) {
+        clusters(i)(c).site(s)=which_atom(_str.atom_pos, o_cluster(c).clus(s), istrcell);
+        clusters(i)(c).site_type(s)=o_cluster(c).site_type(s);
+        clusters(i)(c).func(s)=o_cluster(c).func(s);
+      }
+    }  
+  }
+}
+
+Real CalcMeanField::calc_point_corr(const Array<Real> &siteprob, int site_type, int func) {
+  Real sigma=0.;
+  for (int t=0; t<siteprob.get_size(); t++) {
+    sigma+=corrfunc(site_type)(func)(t)*siteprob(t);
+  }
+  return sigma;
+}
+
+void CalcMeanField::set_T_mu(Real _T, const Array<Real> &_mu) {
+  Array<Real> ecimu(eci);
+  for (int i=0; i<_mu.get_size(); i++) {ecimu(1+i)-=_mu(i);}
+
+  Array<Array<Real> > prob;
+  prob=ref_prob;
+
+  Real F_old=MAXFLOAT;
+  Real F=0.;
+  Real F_tol=1e-6;
+  int step=0;
+  int maxstep=100;
+
+  while (fabs(F-F_old)>F_tol && step<maxstep) {
+    F_old=F;
+    Real E0=(which_is_empty==-1 ? 0. : eci(which_is_empty))*empty_mult;
+    for (int i=0; i<clusters.get_size(); i++) {
+      for (int c=0; c<clusters(i).get_size(); c++) {
+        Real rho=1.;
+        for (int s=0; s<clusters(i)(c).site.get_size(); s++) {
+          rho*=calc_point_corr(prob(clusters(i)(c).site(s)), clusters(i)(c).site_type(s), clusters(i)(c).func(s));
+        }
+        E0+=rho*ecimu(clusters(i)(c).which_eci)/((Real)clusters(i)(c).site.get_size());
+      }
+    }
+    Array<Array<Real> > dE(prob.get_size());
+    for (int i=0; i<prob.get_size(); i++) {
+      dE(i).resize(prob(i).get_size());
+      zero_array(&(dE(i)));
+      for (int ex=0; ex<prob(i).get_size(); ex++) {
+        Array<Real> dprobi(prob(i).get_size());
+        for (int t=0; t<dprobi.get_size(); t++) {
+          dprobi(t)=(t==ex ? 1. : 0.)-prob(i)(t);
+        }
+        for (int c=0; c<clusters(i).get_size(); c++) {
+          Real rho=calc_point_corr(dprobi, clusters(i)(c).site_type(0), clusters(i)(c).func(0));
+          for (int s=1; s<clusters(i)(c).site.get_size(); s++) {
+            rho*=calc_point_corr(prob(clusters(i)(c).site(s)), clusters(i)(c).site_type(s), clusters(i)(c).func(s));
+          }
+          dE(i)(ex)+=rho*ecimu(clusters(i)(c).which_eci);
+        }
+      }
+    }
+    F=E0;
+    if (_T==0) break;
+    for (int i=0; i<prob.get_size(); i++) {
+      Real pf=0.;
+      for (int ex=0; ex<dE(i).get_size(); ex++) {
+        Real p=exp(-(dE(i)(ex)/_T));
+        prob(i)(ex)=p;
+        pf+=p;
+      }
+      for (int ex=0; ex<dE(i).get_size(); ex++) {
+        prob(i)(ex)/=pf;
+      }
+      F+=-_T*log(pf);
+    }
+    if (do_LTE) break;
+    step++;
+  }
+  Real disord=0.;
+  for (int i=0; i<ref_prob.get_size(); i++) {
+    for (int t=0; t<ref_prob(i).get_size(); t++) {
+      if (ref_prob(i)(t)==1.) {disord+=1.-prob(i)(t);}
+    }
+  }
+  lro=1.-disord/(Real)(ref_prob.get_size());
+  phi=F/(Real)(ref_prob.get_size());
+}
+
+void calc_conc_from_phi(Array<Real> *pconc, GCThermoData *ptd, Real T, const Array<Real> &mu, Real dmu) {
+  Array<Real> nmu(mu.get_size());
+  pconc->resize(mu.get_size());
+  for (int i=0; i<mu.get_size(); i++) {
+    Real phi_p,phi_m;
+    nmu=mu;
+    nmu(i)=mu(i)+dmu;
+    phi_p=ptd->set_get_phi(T,nmu);
+    nmu(i)=mu(i)-dmu;
+    phi_m=ptd->set_get_phi(T,nmu);
+    (*pconc)(i)=-(phi_p-phi_m)/(2.*dmu);
+  }
+}
+
+Real calc_E_from_phi(GCThermoData *ptd, Real T, const Array<Real> &mu, Real dT) {
+  Real phi,phi_p,phi_m;
+  phi=ptd->set_get_phi(T,mu);
+  phi_p=ptd->set_get_phi(T+dT,mu);
+  phi_m=ptd->set_get_phi(T-dT,mu);
+  return (phi-T*(phi_p-phi_m)/(2.*dT));
+}
+
+Real calc_E_from_phi(CalcMeanField *ptd, const PolyInterpolatorBig<Array<Real> > &teci, Real T, const Array<Real> &mu, Real dT) {
+  Real phi,phi_p,phi_m;
+  Array<Real> eci;
+  teci.interpol(&eci,T);
+  ptd->set_eci(eci);
+  phi=ptd->set_get_phi(T,mu);
+  teci.interpol(&eci,T+dT);
+  ptd->set_eci(eci);
+  phi_p=ptd->set_get_phi(T+dT,mu);
+  teci.interpol(&eci,T-dT);
+  ptd->set_eci(eci);
+  phi_m=ptd->set_get_phi(T-dT,mu);
+  return (phi-T*(phi_p-phi_m)/(2.*dT));
+}
diff --git a/src/calcmf.hh b/src/calcmf.hh
new file mode 100644
index 0000000..cdca9ff
--- /dev/null
+++ b/src/calcmf.hh
@@ -0,0 +1,50 @@
+#include "calccorr.h"
+#include "linalg.h"
+
+class GCThermoData {
+ public:
+  virtual void set_T_mu(Real _T, const Array<Real> &_mu) {}
+  virtual Real get_phi(void) {return 0.;}
+  virtual Real set_get_phi(Real _T, const Array<Real> &_mu) {
+    set_T_mu(_T,_mu);
+    return get_phi();
+  }
+  virtual Real get_lro(void) {return 1.;}
+};
+
+
+class iMultiCluster {
+ public:
+  int which_eci;
+  Array<int> site;
+  Array<int> site_type;
+  Array<int> func;
+  iMultiCluster(void): site(), site_type(), func() {}
+};
+
+class CalcMeanField: public GCThermoData {
+  Array<Array<Real> > ref_prob;
+  Array<Array<iMultiCluster> > clusters;
+  const Array<Array<Array<Real> > > &corrfunc;
+  Array<Real> eci;
+  Real phi;
+  Real lro;
+  int which_is_empty;
+  Real empty_mult;
+  int do_LTE;
+  Real calc_point_corr(const Array<Real> &siteprob, int site_type, int func);
+ public:
+  CalcMeanField(const Structure &_lattice, const Array<Array<int> > &_site_type_list, const Structure &_str, 
+		const SpaceGroup &space_group, const LinkedList<MultiCluster> &cluster_list, 
+		const Array<Array<Array<Real> > > &_corrfunc);
+  void set_eci(const Array<Real> &_eci) {eci=_eci;}
+  void set_ref_prob(const Array<Array<Real> > &_ref_prob) {ref_prob=_ref_prob;}
+  void set_LTE(int _do_LTE) {do_LTE=_do_LTE;}
+  void set_T_mu(Real _T, const Array<Real> &_mu);
+  Real get_phi(void) {return phi;}
+  Real get_lro(void) {return lro;}
+};
+
+void calc_conc_from_phi(Array<Real> *pconc, GCThermoData *ptd, Real T, const Array<Real> &mu, Real dmu);
+Real calc_E_from_phi(GCThermoData *ptd, Real T, const Array<Real> &mu, Real dT);
+Real calc_E_from_phi(CalcMeanField *ptd, const PolyInterpolatorBig<Array<Real> > &teci, Real T, const Array<Real> &mu, Real dT);
diff --git a/src/cellcvrt.c++ b/src/cellcvrt.c++
new file mode 100644
index 0000000..0662887
--- /dev/null
+++ b/src/cellcvrt.c++
@@ -0,0 +1,507 @@
+#include <fstream.h>
+#include <ctype.h>
+#include "parse.h"
+#include "getvalue.h"
+#include "version.h"
+#include "stringo.h"
+#include "findsym.h"
+
+void find_all_atom_in_subcell(Array<rVector3d> *psub_atom_pos,
+				Array<int> *psub_atom_type,
+				const Array<rVector3d> &atom_pos,
+				const Array<int> &atom_type,
+				const rMatrix3d &cell, const rMatrix3d &subcell) {
+  int nb_atom_subcell=iround((Real)atom_pos.get_size()*fabs(det(subcell)/det(cell)));
+  rMatrix3d isubcell=(!subcell);
+  psub_atom_pos->resize(nb_atom_subcell);
+  psub_atom_type->resize(nb_atom_subcell);
+  int redun=atom_pos.get_size()/nb_atom_subcell;
+  Array<int> done(atom_pos.get_size());
+  zero_array(&done);
+  int j=0;
+  for (int i=0; i<nb_atom_subcell; i++) {
+    while (done(j)==1) {j++;}
+    (*psub_atom_pos)(i)=atom_pos(j);
+    (*psub_atom_type)(i)=atom_type(j);
+    for (int r=0; r<redun; r++) {
+      Real mind=MAXFLOAT;
+      int mins=0;
+      for (int s=0; s<atom_pos.get_size(); s++) {
+	if (done(s)!=1) {
+	  Real d=cylinder_norm(isubcell*(atom_pos(s)-atom_pos(j)));
+	  if (d<mind) {
+	    mind=d;
+	    mins=s;
+	  }
+	}
+      }
+      done(mins)=1;
+    }
+  }
+  wrap_inside_cell(psub_atom_pos,*psub_atom_pos,subcell);
+}
+
+/*
+void find_all_atom_in_subcell(Array<rVector3d> *psuper_atom_pos,
+				Array<int> *psuper_atom_type,
+				const Array<rVector3d> &atom_pos,
+				const Array<int> &atom_type,
+				const rMatrix3d &cell, const rMatrix3d &subcell) {
+  int nb_atom_subcell=iround(atom_pos.get_size()*fabs(det(subcell)/det(cell)));
+  rMatrix3d isubcell=(!subcell);
+  psuper_atom_pos->resize(nb_atom_subcell);
+  psuper_atom_type->resize(nb_atom_subcell);
+  LatticePointInCellIterator l(cell,subcell);
+  int index=0;
+  for ( ; l; l++) {
+    for (int s=0; s<atom_pos.get_size(); s++) {
+      int i=0;
+      for (; i<index; i++) {
+	if (equivalent_mod_cell(l+atom_pos(s),(*psuper_atom_pos)(i),isubcell)) break;
+      }
+      if (i==index) {
+	(*psuper_atom_pos)(index)=l+atom_pos(s);
+	(*psuper_atom_type)(index)=atom_type(s);
+	index++;
+      }
+    }
+  }
+  wrap_inside_cell(psuper_atom_pos,*psuper_atom_pos,subcell);
+}
+*/
+
+void read_axes_cell(rMatrix3d *pcell, istream &file) {
+  rMatrix3d axes;
+  read_cell(&axes,file);
+  for (int i=0; i<3; i++) {
+    rVector3d v;
+    file >> v;
+    pcell->set_column(i,axes*v);
+  }
+}
+
+void add_redundant_atom_in_cell(Array<rVector3d> *patom_pos,
+				Array<int> *patom_type,
+				const Array<rVector3d> &atom_pos,
+				const Array<int> &atom_type,
+				const rMatrix3d &cell) {
+  rMatrix3d icell=!cell;
+  Array<rVector3d> fatom_pos(atom_pos.get_size());
+  for (int s=0; s<atom_pos.get_size(); s++) {
+    fatom_pos(s)=mod1(icell*atom_pos(s));
+  }
+  LinkedList<rVector3d> atom_pos_list;
+  LinkedList<int> atom_type_list;
+  MultiDimIterator<iVector3d> l(iVector3d(-1,-1,-1),iVector3d(1,1,1));
+  for (; l; l++) {
+    for (int s=0; s<fatom_pos.get_size(); s++) {
+      rVector3d v=to_real(l)+fatom_pos(s);
+      if (in01included(v)) {
+	atom_pos_list << new rVector3d(cell*v);
+	atom_type_list << new int(atom_type(s));
+      }
+    }
+  }
+  LinkedList_to_Array(patom_pos,atom_pos_list);
+  LinkedList_to_Array(patom_type,atom_type_list);
+}
+
+rVector3d rnd_ball(void) {
+  rVector3d v;
+  do {
+    for (int i=0; i<3; i++) {v(i)=2.*uniform01()-1.;}
+  } while (norm2(v)>1.);
+  return v;
+}
+
+int main(int argc, char *argv[]) {
+  char *axesfilename="";
+  char *cellfilename="";
+  int simplesupercell=0;
+  int docart=0;
+  int dofrac=0;
+  int doconv=0;
+  int doabc=0;
+  int donoabc=0;
+  int readocc=0;
+  int sigdig=6;
+  int fixcell=0;
+  int find_t=0;
+  char *orig_setting="";
+  char *final_setting="";
+  int dorecip=0;
+  int nbskip=1;
+  int nbprint=MAXINT;
+  int printnb=0;
+  int printvol=0;
+  int dosym=0;
+  int dosymname=0;
+  int printbravaistype=0;
+  char *shift_str="";
+  rVector3d shift(0.,0.,0.);
+  int wrapinside=0;
+  int wrapinsideunshift=0;
+  char *spcgrpfile="";
+  char *strtokeep="";
+  int genspcgrp=0;
+  int remred=0;
+  int remredavg=0;
+  int addred=0;
+  Real scale=1.;
+  int seed=0;
+  Real jitteratom=0.;
+  Real jittercell=0.;
+  AskStruct options[]={
+    {"","cellcvrt " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"","Performs various conversions/changes on structure (or lattices).",TITLEVAL,NULL},
+    {"","Reads from stdin, writes to stdout.",TITLEVAL,NULL},
+    {"-c","Use cartesian coordinates",BOOLVAL,&docart},
+    {"-f","Use fractional coordinates",BOOLVAL,&dofrac},
+    {"-cc","Find conventional cell and use it as coordinate system",BOOLVAL,&doconv},
+    {"-abc","Use a b c alpha beta gamma format to specify axes",BOOLVAL,&doabc},
+    {"-noabc","Use cartesian format to specify the axes (the default)",BOOLVAL,&donoabc},
+    {"-ro","Read fractional Occupation",BOOLVAL,&readocc},
+    {"-u","User-specified coordinate system input file (optional)",STRINGVAL,&axesfilename},
+    {"-uss","User-specified supercell",STRINGVAL,&cellfilename},
+    {"-ss","Simple supercell (multiple of axes in all directions)",INTVAL,&simplesupercell},
+    {"-fc","Fix cell (to make it as symmetric as possible)",BOOLVAL,&fixcell},
+    {"-s","Look for smaller unit cell",BOOLVAL,&find_t},
+    {"-sh","Shift all atoms (default 0,0,0).",STRINGVAL,&shift_str},
+    {"-ja","Jitter all atoms positions by a random amount less than specified",REALVAL,&jitteratom},
+    {"-jc","Jitter all cell parameters by a random amount less than the fraction specified",REALVAL,&jittercell},
+    {"-sd","Seed for random number generation (default: use clock)",INTVAL,&seed},
+    {"-sg","Space group file",STRINGVAL,&spcgrpfile},
+    {"-gsg","Generate Space Group",BOOLVAL,&genspcgrp},
+    {"-wi","Wrap all atoms inside unit cell",BOOLVAL,&wrapinside},
+    {"-wiu","Wrap all atoms inside unit cell and undo shift",BOOLVAL,&wrapinsideunshift},
+    {"-rr","Remove redundant atoms",BOOLVAL,&remred},
+    {"-rra","Remove redundant atoms and average",BOOLVAL,&remredavg},
+    {"-ar","Add redundant atoms",BOOLVAL,&addred},
+    {"-osf","Original setting file (optional)",STRINGVAL,&orig_setting},
+    {"-fsf","Final setting file (optional)",STRINGVAL,&final_setting},
+    {"-r","Print reciprocal unit cell",BOOLVAL,&dorecip},
+    {"-fs","Index of first structure to process (default: 1)",INTVAL,&nbskip},
+    {"-ns","Number of structures to process",INTVAL,&nbprint},
+    {"-slf","Structure list file",STRINGVAL,&strtokeep},
+    {"-pn","Print the number of atoms in the structure only",BOOLVAL,&printnb},
+    {"-pv","Print volume of cell only",BOOLVAL,&printvol},
+    {"-sym","Print spacegroup",BOOLVAL,&dosym},
+    {"-ppg","Print point group name",BOOLVAL,&dosymname},
+    {"-pbv","Print Bravais Lattice name",BOOLVAL,&printbravaistype},
+    {"-sc","Scale factor (default: 1)",REALVAL,&scale},
+    {"-sig","Number of significant digits to print in output files",INTVAL,&sigdig},
+    {"-z","Tolerance for checking overlap (Default 1e-3)",REALVAL,&zero_tolerance},
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (docart+dofrac+doconv+(strlen(axesfilename)>0)>1) {
+    ERRORQUIT("Must specify no more than one of -c, -f, -cc or -u=filename.");
+  }
+  rMatrix3d transfo;
+  transfo.identity();
+  if (strlen(orig_setting)>0 || strlen(final_setting)>0) {
+    rMatrix3d orig;
+    orig.identity();
+    if (strlen(orig_setting)>0) {
+      ifstream origfile(orig_setting);
+      if (!origfile) {ERRORQUIT("Unable to open original setting file");}
+      read_axes_cell(&orig,origfile);
+    }
+    rMatrix3d final;
+    final.identity();
+    if (strlen(final_setting)>0) {
+      ifstream finalfile(final_setting);
+      if (!finalfile) {ERRORQUIT("Unable to open final setting file");}
+      read_axes_cell(&final,finalfile);
+    }
+    transfo=final*(!orig);
+  }
+
+  // read in structure list if any;
+  LinkedList<int> strlist;
+  if (strlen(strtokeep)>0) {
+    nbskip=1;
+    ifstream file(strtokeep);
+    if (!file) ERRORQUIT("Unable to open structure list file.");
+    while (1) {
+      int s=-1;
+      file >> s;
+      if (s==-1) break;
+      strlist << new int(s);
+    }
+  }
+  LinkedListIterator<int> istr(strlist);
+
+  // read in lattice (see parse.h);
+  Structure lat;
+  Array<Arrayint> site_type_list;
+  Array<AutoString> atom_label;
+  Array<Array<Real> > occ;
+  rMatrix3d axes;
+  for (int s=1; s<nbskip; s++) {
+    if (readocc) {
+      parse_rndstr_file(&lat.cell, &lat.atom_pos, &lat.atom_type, &occ, &site_type_list, &atom_label, cin, &axes);
+    }
+    else {
+      parse_lattice_file(&lat.cell, &lat.atom_pos, &lat.atom_type, &site_type_list, &atom_label, cin, &axes);
+    }
+    skip_to_next_structure(cin);
+  }
+  int printend=0;
+  for (int s=0; s<nbprint && nbprint!=0; s++) {
+    if (cin.eof()) break;
+
+    if (readocc) {
+      parse_rndstr_file(&lat.cell, &lat.atom_pos, &lat.atom_type, &occ, &site_type_list, &atom_label, cin, &axes);
+    }
+    else {
+      parse_lattice_file(&lat.cell, &lat.atom_pos, &lat.atom_type, &site_type_list, &atom_label, cin, &axes);
+    }
+    skip_to_next_structure(cin);
+
+    if (strlen(strtokeep)>0) {
+      if (!istr) break;
+      if ((s+1)!=*istr) continue;
+      istr++;
+    }
+
+    if (printend) {
+      cout << "end" << endl << endl;
+    }
+    else {
+      printend=1;
+    }
+    
+    rndseed(seed);
+    if (jitteratom>0.) {
+      for (int at=0; at<lat.atom_pos.get_size(); at++) {
+	lat.atom_pos(at)+=rnd_ball()*jitteratom;
+      }
+    }
+    if (jittercell>0.) {
+      for (int i=0; i<3; i++) {
+	rVector3d v=rnd_ball()*jittercell;
+	for (int j=0; j<3; j++) {
+	  transfo(j,i)+=v(j);
+	}
+      }
+    }
+    lat.cell=transfo*lat.cell;
+    axes=transfo*axes;
+    for (int i=0; i<lat.atom_pos.get_size(); i++) {
+      lat.atom_pos(i)=transfo*lat.atom_pos(i);
+    }
+    if (fixcell) {
+      lat.cell=find_symmetric_cell(lat.cell);
+    }
+    if (find_t) {
+      Structure tmp_lat;
+      tmp_lat.cell=lat.cell;
+      tmp_lat.atom_pos=lat.atom_pos;
+      tmp_lat.atom_type=lat.atom_type;
+      find_primitive_unit_cell(&(lat.cell),tmp_lat);
+      lat.cell=find_symmetric_cell(lat.cell);
+      find_all_atom_in_subcell(&lat.atom_pos,&lat.atom_type,tmp_lat.atom_pos,tmp_lat.atom_type,tmp_lat.cell,lat.cell);
+    }
+    if (strlen(cellfilename)>0 || simplesupercell>0) {
+      Structure supercell;
+      if (simplesupercell>0) {
+	supercell.cell.identity();
+      }
+      else {
+	ifstream cellfile(cellfilename);
+	if (!cellfile) ERRORQUIT("Unable to open cell file.");
+	read_cell(&supercell.cell,cellfile);
+      }
+      supercell.cell=(axes*supercell.cell)*(simplesupercell>1 ? (Real)simplesupercell : 1.);
+      if (!is_int((!lat.cell)*supercell.cell)) {
+	  ERRORQUIT("Supercell is incomensurate with unit cell");
+      }
+      find_all_atom_in_supercell(&supercell.atom_pos,&supercell.atom_type,lat.atom_pos,lat.atom_type,lat.cell,supercell.cell);
+      lat=supercell;
+    }
+    for (int at=0; at<lat.atom_pos.get_size(); at++) {
+      lat.atom_pos(at)=lat.atom_pos(at)*scale;
+    }
+    lat.cell=lat.cell*scale;
+    axes=axes*scale;
+
+    if (docart) {
+      axes.identity();
+    }
+    else if (dofrac) {
+      axes=lat.cell;
+    }
+    else if (doconv) {
+      AutoString bts;
+      print_bravais_type(&bts,find_bravais_type(&axes,find_reduced_cell(lat.cell)));
+    }
+    else if (strlen(axesfilename)>0) {
+      ifstream file(axesfilename);
+      if (!file) {
+	ERRORQUIT("Unable to open user-defined axes input file.");
+      }
+      read_cell(&axes,file);
+    }
+    if (strlen(shift_str)>0) {
+      istrstream s(shift_str);
+      for (int i=0; i<3; i++) {
+	skip_delim(s,",;:");
+	s >> shift(i);
+      }
+      shift=axes*shift;
+      for (int i=0; i<lat.atom_pos.get_size(); i++) {
+	lat.atom_pos(i)+=shift;
+      }
+    }
+    if (strlen(spcgrpfile)>0) {
+      ifstream file(spcgrpfile);
+      if (!file) ERRORQUIT("Unable to open space group file.");
+      int nop=0;
+      file >> nop;
+      SpaceGroup spacegroup;
+      spacegroup.point_op.resize(nop);
+      spacegroup.trans.resize(nop);
+      spacegroup.cell=lat.cell;
+      for (int op=0; op<nop; op++) {
+	rMatrix3d m;
+	file >> m;
+	spacegroup.point_op(op)=axes*(m*(!axes));
+	rVector3d v;
+	file >> v;
+	spacegroup.trans(op)=axes*v;
+      }
+      if (genspcgrp) {
+	generate_space_group(&spacegroup, spacegroup);
+
+	ofstream symfile("fullsym.out");
+	symfile.setf(ios::fixed);
+	symfile.precision(sigdig);
+	symfile << spacegroup.point_op.get_size() << endl;
+	for (int i=0; i<spacegroup.point_op.get_size(); i++) {
+	  symfile << ((!axes)*(spacegroup.point_op(i))*axes) << endl;
+	  symfile << ((!axes)*(spacegroup.trans(i))) << endl;
+	  symfile << endl;
+	}
+      }
+      Structure tmp;
+      tmp.cell=lat.cell;
+      tmp.atom_pos.resize(lat.atom_pos.get_size()*nop);
+      tmp.atom_type.resize(lat.atom_pos.get_size()*nop);
+      int at2=0;
+      for (int at=0; at<lat.atom_pos.get_size(); at++) {
+	for (int op=0; op<nop; op++) {
+	  tmp.atom_pos(at2)=spacegroup.point_op(op)*lat.atom_pos(at)+spacegroup.trans(op);
+	  tmp.atom_type(at2)=lat.atom_type(at);
+	  at2++;
+	}
+      }
+      lat=tmp;
+      if (!remredavg) remred=1;
+    }
+    if (remred) {
+      rMatrix3d icell=!(lat.cell); 
+      LinkedList<rVector3d> newpos;
+      LinkedList<int> newtype;
+      for (int i=0; i<lat.atom_pos.get_size(); i++) {
+	if (which_atom(lat.atom_pos,lat.atom_pos(i),icell)==i) {
+	  newpos << new rVector3d(lat.atom_pos(i));
+	  newtype << new int(lat.atom_type(i));
+	}
+      }
+      LinkedList_to_Array(&lat.atom_pos,newpos);
+      LinkedList_to_Array(&lat.atom_type,newtype);
+    }
+    if (remredavg) {
+      rMatrix3d icell=!(lat.cell); 
+      Array<rVector3d> avgpos(lat.atom_pos.get_size());
+      Array<Real> weight(lat.atom_pos.get_size());
+      zero_array(&weight);
+      for (int i=0; i<avgpos.get_size(); i++) {avgpos(i)=rVector3d(0.0,0.0,0.0);}
+      for (int i=0; i<lat.atom_pos.get_size(); i++) {
+	int at=which_atom(lat.atom_pos,lat.atom_pos(i),icell);
+	rVector3d d=icell*(lat.atom_pos(i)-lat.atom_pos(at));
+	rVector3d sh=lat.cell*to_real(to_int(d));
+	avgpos(at)+=lat.atom_pos(i)-sh;
+	weight(at)+=1.;
+      }
+      LinkedList<rVector3d> newpos;
+      LinkedList<int> newtype;
+      for (int i=0; i<lat.atom_pos.get_size(); i++) {
+	if (weight(i)>0) {
+	  newpos << new rVector3d(avgpos(i)/weight(i));
+	  newtype << new int(lat.atom_type(i));
+	}
+      }
+      LinkedList_to_Array(&lat.atom_pos,newpos);
+      LinkedList_to_Array(&lat.atom_type,newtype);
+    }
+    if (wrapinside || wrapinsideunshift) {
+      wrap_inside_cell(&lat.atom_pos,lat.atom_pos,lat.cell);
+    }
+    if (wrapinsideunshift) {
+      for (int i=0; i<lat.atom_pos.get_size(); i++) {
+	lat.atom_pos(i)-=shift;
+      }
+    }
+    if (addred) {
+      add_redundant_atom_in_cell(&lat.atom_pos,&lat.atom_type,lat.atom_pos,lat.atom_type,lat.cell);
+    }
+
+    cout.setf(ios::fixed);
+    cout.precision(sigdig);
+    if (printnb) {
+      cout << lat.atom_pos.get_size() << endl;
+    }
+    else if (printvol) {
+      cout << det(lat.cell) << endl;
+    }
+    else if (dorecip) {
+      rMatrix3d recip=!~lat.cell;
+      for (int i=0; i<3; i++) {
+	cout << recip.get_column(i) << endl;
+      }
+    }
+    else if (dosym || dosymname) {
+      SpaceGroup spacegroup;
+      spacegroup.cell=lat.cell;
+      find_spacegroup(&spacegroup.point_op,&spacegroup.trans,lat.cell,lat.atom_pos,lat.atom_type);
+      if (contains_pure_translations(spacegroup.point_op,spacegroup.trans)) {
+	cerr << "Warning: unit cell is not primitive." << endl;
+      }
+      if (dosymname) {
+	PointGroupType pg;
+	pg=find_point_group_type(spacegroup.point_op);
+	cout << point_group_name(pg) << endl;
+      }
+      else {
+	cout << spacegroup.point_op.get_size() << endl;
+	for (int i=0; i<spacegroup.point_op.get_size(); i++) {
+	  cout << ((!axes)*(spacegroup.point_op(i))*axes) << endl;
+	  cout << ((!axes)*(spacegroup.trans(i))) << endl;
+	  cout << endl;
+	}
+      }
+    }
+    else if (printbravaistype) {
+      AutoString bts;
+      rMatrix3d conv;
+      print_bravais_type(&bts,find_bravais_type(&conv,find_reduced_cell(lat.cell)));
+      cout << bts << endl;
+      cout << "Conventional cell in cartesian:" << endl;
+      for (int i=0; i<3; i++) {
+	cout << conv.get_column(i) << endl;
+      }
+      conv=(!axes)*conv;
+      cout << "Conventional cell in the given coordinate system:" << endl;
+      for (int i=0; i<3; i++) {
+	cout << conv.get_column(i) << endl;
+      }
+    }
+    else {
+      write_lattice(lat,site_type_list,atom_label,axes,cout,doabc);
+    }
+  }
+}
diff --git a/src/checkcell.c++ b/src/checkcell.c++
new file mode 100644
index 0000000..b586d6a
--- /dev/null
+++ b/src/checkcell.c++
@@ -0,0 +1,42 @@
+#include "parse.h"
+#include "getvalue.h"
+#include "version.h"
+
+int main(int argc, char *argv[]) {
+  int quiet=0;
+  int all_mat=0;
+  int dummy=0;
+  AskStruct options[]={
+    {"","check cell distortion " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-d","default",BOOLVAL,&dummy},
+    {"-q","be quiet",BOOLVAL,&quiet},
+    {"-p","print strain",BOOLVAL,&all_mat}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  rMatrix3d before,after;
+  if (!quiet) cout << "Enter original cell: (in cartesian, one lattice vector per line with coordinates separated by spaces)" << endl;
+  read_cell(&before,cin);
+  if (!quiet) cout << "Enter relaxed cell: (in cartesian, one lattice vector per line with coordinates seperated by spaces)" << endl;
+  read_cell(&after,cin);
+  rMatrix3d Id;
+  Id.identity();
+  if (all_mat) {
+    if (!quiet) cout << "Cell distortion" << endl;
+    cout << ((!before)*after-Id);
+  }
+  else {
+    before=before/pow(det(before),1./3.);
+    after=after/pow(det(after),1./3.);
+    rMatrix3d diff=(!before)*after;
+    rMatrix3d id;
+    id.identity();
+    diff=(diff+~diff)/2.0-id;
+    cout.setf(ios::fixed);
+    cout.precision(4);
+    if (!quiet) cout << "Distorsion measure:" << endl;
+    cout << norm(diff) << endl;
+  }
+}
diff --git a/src/checkrelax b/src/checkrelax
new file mode 100755
index 0000000..8f663e9
--- /dev/null
+++ b/src/checkrelax
@@ -0,0 +1,32 @@
+#!/bin/csh
+if ( x$1 == "x-h" ) then
+  cat <<EOF
+Prints the amount of relaxation each structure in */str_relax.out has
+undergone, relative to */str.out (or */str_sup.out if it exists)
+Typically, values above 0.1 are considered too much for the
+cluster expansion to be applicable and the offending structures
+should be disabled using the command:
+ touch structure_number/error
+where structure_number is the appropriate directory name.
+The option -1 checks relaxations for one structure only in the current directory.
+
+This command measures the magnitude of the strain that need to be applied
+to the unit cell of str.cell to get the unit cell of str_relax.out,
+neglecting (i) isotropic scaling and (ii) rigid rotation.
+The numbers reported are the sqrt of the sum of each element of the strain tensor squared.
+EOF
+  exit
+endif
+if ( x$1 == "x-1" ) then
+    set reffile="str_sup.out"
+    if ( ! -e $reffile ) then
+	set reffile="str.out"
+    endif
+   ( cat $reffile | cellcvrt -f | head -3 ; cat str_relax.out | cellcvrt -f | head -3 ) | checkcell -q
+else
+  echo -n "" >! tmpcheckrelax.out
+  foreachfile str_relax.out echo \`pwd\` \`checkrelax -1\`  >>! tmpcheckrelax.out
+  cat tmpcheckrelax.out | sed 's+.*/++g' | awk '{print $2,$1}' | sort -n
+  rm -f tmpcheckrelax.out
+endif
+
diff --git a/src/chull.c++ b/src/chull.c++
new file mode 100644
index 0000000..25e75f8
--- /dev/null
+++ b/src/chull.c++
@@ -0,0 +1,561 @@
+#include "chull.h"
+#include "lstsqr.h"
+#include "getvalue.h"
+
+class EdgeFlag {
+public:
+  int done;
+  Array<int> edge;
+  EdgeFlag(void): done(0),edge(0) {}
+  //EdgeFlag(const EdgeFlag& e): done(e.done),edge(e.edge) {}
+  EdgeFlag(int d, const Array<int>& e): done(d),edge(e) {}
+};
+
+void recurse_convex_hull(LinkedList<PolytopeFace> *hull, LinkedList<EdgeFlag> *edges, const Array<Array<Real> > &x, Array<int> edge, Array<Real> fwrd, Array<Real> up, const Array<Real> &ground) {
+  int dim=x(0).get_size();
+
+  // cerr << "RECURSE" << endl;
+  // cerr << up << endl;
+  // cerr << fwrd << endl;
+  // cerr << edge << endl;
+  //    LinkedListIterator<EdgeFlag> ii(*edges);
+  //    for (; ii; ii++) {
+      // cerr << ii->done << endl;
+      // cerr << ii->edge << endl;
+  //    }
+
+  // look for the point that requires the least tilting to be touched by the plane perpendicular to "up";
+  Array<Real> midedge(x(edge(0)).get_size());
+  zero_array(&midedge);
+  for (int j=0; j<edge.get_size(); j++) {
+    sum(&midedge,midedge,x(edge(j)));
+  }
+  product(&midedge,midedge,1./(Real)(edge.get_size()));
+  Real best_theta=-M_PI;
+  Real best_dist=0.;
+  int best_i=-1;
+  for (int i=0; i<x.get_size(); i++) {
+    Array<Real> dx;
+    diff(&dx,x(i),midedge);
+    Real f=inner_product(fwrd,dx);
+    Real u=inner_product(up,dx);
+    Real theta=atan2(f,-u);
+    Real distp=sqrt(u*u+f*f);
+    Real dist=sqrt(inner_product(dx,dx));
+    //    cerr << i << " " << theta << " " << dist << endl;
+    if (distp > zero_tolerance && (theta>best_theta+zero_tolerance || (fabs(theta-best_theta)<zero_tolerance && dist>best_dist))) {
+      best_theta=theta;
+      best_dist=dist;
+      best_i=i;
+    }
+  }
+  //  cerr << best_i << endl;
+  if (best_i==-1) return;
+  // the initial edge and this new point make up a new face;
+  PolytopeFace *pface=new PolytopeFace();
+  pface->pts.resize(dim);
+  for (int j=0; j<dim-1; j++) {
+    pface->pts(j)=edge(j);
+  }
+  pface->pts(dim-1)=best_i;
+  //  cerr << pface->pts << endl;
+
+  // which way is up on this new face;
+  Array2d<Real> eqs(dim,dim);
+  Array<Real> rhs(dim);
+  one_array(&rhs);
+  for (int j=0; j<dim; j++) {
+    //    cerr << x(pface->pts(j)) << endl;
+    for (int k=0; k<dim; k++) {
+      eqs(j,k)=x(pface->pts(j))(k);
+    }
+  }
+  solve_linsys(&(pface->up),eqs,rhs);
+  normalize(&(pface->up));
+
+  //cerr << pface->up << endl << ground << endl << inner_product(pface->up,ground) << endl;
+
+  if (max_norm(ground)>zero_tolerance && inner_product(pface->up,ground)<zero_tolerance) {return;}
+
+  //cerr << "ok" << endl;
+
+  (*hull) << pface;
+
+  // create edges;
+  Array<Array<int> > newedge(dim);
+  for (int d=0; d<dim; d++) {
+    newedge(d).resize(dim-1);
+    int l=0;
+    for (int k=0; k<dim; k++) {
+      if (k!=d) {
+	newedge(d)(l)=pface->pts(k);
+	l++;
+      }
+    }
+    sort_array(&(newedge(d)));
+    // check for overlapping plane;
+    LinkedListIterator<EdgeFlag> i(*edges);
+    for ( ; i; i++) {
+      if (i->edge == newedge(d)) break;
+    }
+    if (i) {
+      if (i->done==2) {return;}
+    }
+  }
+
+  // now we keep track of the new edges created so not to do them again later;
+  for (int d=0; d<dim; d++) {
+    LinkedListIterator<EdgeFlag> i(*edges);
+    for ( ; i; i++) {
+      if (i->edge == newedge(d)) break;
+    }
+    if (i) {
+      i->done++;
+    }
+    else {
+      (*edges) << new EdgeFlag(1,newedge(d));
+    }
+  }
+
+  // now recurse for each new edges;
+  for (int d=0; d<dim; d++) {
+    int newpt=pface->pts(d);
+    LinkedListIterator<EdgeFlag> i(*edges);
+    for ( ; i; i++) {
+      if (i->edge == newedge(d)) break;
+    }
+    if (i->done<=1) {
+      // creates the new forward vector for the current new edge;
+      Array2d<Real> proj_onto(dim,dim-2);
+      for (int j=0; j<dim-2; j++) {
+	for (int k=0; k<dim; k++) {
+	  proj_onto(k,j)=x(newedge(d)(j+1))(k)-x(newedge(d)(j))(k);
+	}
+      }
+      Array<Real> dx;
+      diff(&dx,x(newedge(d)(0)),x(newpt));
+      Array<Real> newfwrd;
+      predict_ols(&newfwrd,proj_onto,dx);
+      // cerr << proj_onto << endl;
+      diff(&newfwrd,dx,newfwrd);
+      product(&newfwrd,newfwrd,1./sqrt(inner_product(newfwrd,newfwrd)));
+      //      cerr << "newfwrd " << newfwrd << endl;
+      // now lookup for the face that touches this new edge;
+      recurse_convex_hull(hull,edges,x, newedge(d), newfwrd, pface->up, ground);
+    }
+  }
+}
+
+void de_mean(Array<Array<Real> > *px, const Array<Array<Real> > &org_x) {
+  int dim=org_x(0).get_size();
+  Array<Real> meanx(dim);
+  zero_array(&meanx);
+  for (int i=0; i<org_x.get_size(); i++) {
+    sum(&meanx,meanx,org_x(i));
+  }
+  product(&meanx,meanx,1./(Real)org_x.get_size());
+  px->resize(org_x.get_size());
+  for (int i=0; i<org_x.get_size(); i++) {
+    diff(&((*px)(i)),org_x(i),meanx);
+  }
+}
+
+void calc_convex_hull(LinkedList<PolytopeFace> *hull, const Array<Array<Real> > &org_x, const Array<Real> &ground) {
+  int dim=org_x(0).get_size();
+  // calculate mean of x and substract it out, so that origin is in convex hull;
+  if (org_x.get_size()==0) return;
+  Array<Array<Real> > x;
+  de_mean(&x,org_x);
+
+  // find arbitrary starting point, the i one with largest x(i) * ground;
+  Array<Real> tmpground(ground);
+  if (max_norm(ground) < zero_tolerance) {tmpground(0)=1.;}
+  int ixmax;
+  Real xmax=-MAXFLOAT;
+  for (int i=0; i<x.get_size(); i++) {
+    Real p=inner_product(x(i),tmpground);
+    if (p>xmax) {
+      ixmax=i;
+      xmax=p;
+    }
+  }
+
+  // find starting edge by tilting starting plane until it touches dim-1 points;
+  Array<Real> fwrd;
+  Array<int> edge(dim-1);
+  edge(0)=ixmax;
+  Array2d<Real> proj_onto;
+  for (int d=1; d<dim; d++) {
+    int ibest=-1;
+    Real best_theta=M_PI;
+    for (int i=0; i<x.get_size(); i++) {
+      Array<Real> dx,pdx;
+      diff(&dx,x(i),x(ixmax));
+      if (d>1) {
+        predict_ols(&pdx,proj_onto,dx);
+	diff(&dx,dx,pdx);
+      }
+      Real ldx=norm(dx);
+      Real dx0=inner_product(dx,tmpground)/sqrt(inner_product(tmpground,tmpground));
+      Array<Real> tmpv;
+      product(&tmpv,tmpground,dx0);
+      diff(&tmpv,dx,tmpv);
+      Real dx1=norm(tmpv);
+      if (ldx>zero_tolerance) {
+	Real theta=fabs(atan2(dx1,dx0));
+	if (theta<best_theta) {
+	  ibest=i;
+	  best_theta=theta;
+	  //cerr << theta << endl;
+	  if (d==dim-1) {
+	    fwrd=dx;
+	  }
+	}
+      }
+    }
+    if (ibest==-1) return;
+    //cerr << x(ibest) << endl;
+    if (d<dim-1) {
+      edge(d)=ibest;
+      proj_onto.resize(iVector2d(dim,d));
+      for (int j=1; j<=d; j++) {
+        for (int k=0; k<dim; k++) {
+          proj_onto(k,j-1)=x(edge(j))(k)-x(ixmax)(k);
+        }
+      }
+    }
+  }
+  //cerr << "end" << edge << endl;
+  sort_array(&edge);
+  Array<Real> up(tmpground);
+  if (dim>2) {
+    Array<Real> pup;
+    predict_ols(&pup,proj_onto,up);
+    diff(&up,up,pup);
+    normalize(&up);
+    normalize(&fwrd);
+  }
+  LinkedList<EdgeFlag> edges;
+  recurse_convex_hull(hull, &edges, x, edge, fwrd, up, ground);
+  LinkedListIterator<PolytopeFace> i(*hull);
+  for (; i; i++) {
+    i->c=inner_product(i->up,org_x(i->pts(0)));
+  }
+  /*
+  if (inner_product(ground,ground)>sqr(zero_tolerance)) {
+    LinkedListIterator<PolytopeFace> i(*hull);
+    while (i) {
+      if (inner_product(ground,i->up)>zero_tolerance) {
+	i++;
+      }
+      else {
+	delete hull->detach(i);
+      }
+    }
+  }
+  */
+}
+
+void calc_convex_hull_degenerate(LinkedList<PolytopeFace> *hull, const Array<Array<Real> > &org_x, const Array<Real> &ground) {
+  if (org_x.get_size()==0) return;
+  Array<Array<Real> > demean_x;
+  de_mean(&demean_x,org_x);
+  int dmax=demean_x(0).get_size();
+  Array<Array<Real> > basis;
+  int d=0;
+  build_basis(&basis,&d,ground);
+  for (int i=0; i<demean_x.get_size(); i++) {
+    if (d==dmax) break;
+    Array<Real> xe(demean_x(i));
+    xe(dmax-1)=0.;
+    build_basis(&basis,&d,xe);
+  }
+  Array2d<Real> bb(d,d),ibb;
+  for (int i=0; i<d; i++) {
+    for (int j=0; j<d; j++) {
+      bb(i,j)=inner_product(basis(i),basis(j));
+    }
+  }
+  invert_matrix(&ibb,bb);
+  Array2d<Real> b(d,dmax);
+  for (int i=0; i<d; i++) {
+    for (int j=0; j<dmax; j++) {
+      b(i,j)=basis(i)(j);
+    }
+  }
+  Array2d<Real> proj(d,dmax);
+  product(&proj,ibb,b);
+  Array<Array<Real> > x(demean_x.get_size());
+  for (int i=0; i<x.get_size(); i++) {
+    product(&(x(i)),proj,demean_x(i));
+  }
+  Array<Real> tground;
+  product(&tground,proj,ground);
+  calc_convex_hull(hull, x, tground);
+  update_normals(hull, org_x);
+}
+
+void update_normals(LinkedList<PolytopeFace> *hull, const Array<Array<Real> > &org_x) {
+  int dim=org_x(0).get_size();
+  Array<Array<Real> > x;
+  de_mean(&x,org_x);
+  LinkedListIterator<PolytopeFace> i(*hull);
+  for (; i; i++) {
+    Array2d<Real> eqs(i->pts.get_size(),dim);
+    Array<Real> rhs(i->pts.get_size());
+    one_array(&rhs);
+    for (int j=0; j<i->pts.get_size(); j++) {
+      for (int k=0; k<dim; k++) {
+	eqs(j,k)=x(i->pts(j))(k);
+      }
+    }
+#ifdef DEGE_GS
+    Array2d<Real> ieqs;
+    invert_matrix_wide(&ieqs,eqs);
+    product(&(i->up),ieqs,rhs);
+#else
+    solve_linsys(&(i->up),eqs,rhs);
+#endif
+    normalize(&(i->up));
+    i->c=inner_product(i->up,org_x(i->pts(0)));
+  }
+}
+
+int flag_outside_hull(Array<int> *poutside, LinkedList<PolytopeFace> *hull, const Array<Array<Real> > &x, int flag_plane_too) {
+  int oneoutside=0;
+  poutside->resize(x.get_size());
+  zero_array(poutside);
+  LinkedListIterator<PolytopeFace> i(*hull);
+  for (; i; i++) {
+    int badplane=0;
+    for (int j=0; j<x.get_size(); j++) {
+      if (inner_product(i->up,x(j))>i->c+zero_tolerance) {
+	(*poutside)(j)=1;
+	oneoutside=1;
+	badplane=1;
+      }
+    }
+    if (flag_plane_too && badplane) {
+      for (int j=0; j<i->pts.get_size(); j++) {
+	(*poutside)(i->pts(j))=1;
+      }
+    }
+  }
+  return oneoutside;
+}
+
+void clip_hull(LinkedList<PolytopeFace> *hull, const Array<Array<Real> > &x, const LinkedList<LinearInequality> &ineq) {
+  LinkedListIterator<PolytopeFace> i(*hull);
+  while (i) {
+    int donotcut=0;
+    for (int k=0; k<i->pts.get_size(); k++) {
+      int cutit=0;
+      LinkedListIterator<LinearInequality> j(ineq);
+      for (; j; j++) {
+	if (inner_product(x(i->pts(k)),j->v)>j->c+zero_tolerance) {
+	  cutit=1;
+	  break;
+	}
+      }
+      if (!cutit) {
+	donotcut=1;
+	break;
+      }
+    }
+    if (donotcut) {
+      i++;
+    }
+    else {
+      delete hull->detach(i);
+    }
+  }
+}
+
+void calc_formation(Array<Real> *pfe, Array<Real> *ppure, const Array<Array<Real> > &x, const Array<Real> &e) {
+  if (ppure->get_size()==0) {
+    LinkedList<Array<Real> > pts;
+    LinkedList<Real> es;
+    for (int i=0; i<x.get_size(); i++) {
+      LinkedListIterator<Array<Real> > insertp(pts);
+      LinkedListIterator<Real> inserte(es);
+      Real l2=inner_product(x(i),x(i));
+      while (insertp) {
+	Real lcurp=inner_product(*insertp,*insertp);
+	if (l2>lcurp) break;
+	if (fabs(l2-lcurp)<zero_tolerance && e(i)<(*inserte)) break;
+	insertp++;
+	inserte++;
+      }
+      pts.add(new Array<Real>(x(i)),insertp);
+      es.add(new Real(e(i)),inserte);
+    }
+    
+    Array<Array<Real> > basis;
+    int nb_in_basis=0;
+    {
+      LinkedListIterator<Array<Real> > ip(pts);
+      LinkedListIterator<Real> ie(es);
+      while (ip) {
+	if (!build_basis(&basis,&nb_in_basis,*ip)) {
+	  delete pts.detach(ip);
+	  delete es.detach(ie);
+	}
+	else {
+	  ip++;
+	  ie++;
+	}
+      }
+    }
+    if (nb_in_basis==0) {
+      *pfe=e;
+      return;
+    }
+    int dim=basis(0).get_size();
+    Array2d<Real> X(nb_in_basis,dim);
+    LinkedListIterator<Array<Real> > ip(pts);
+    for (int j=0; j<nb_in_basis; j++, ip++) {
+      for (int k=0; k<dim; k++) {
+	X(j,k)=(*ip)(k);
+      }
+    }
+    // cerr << X << endl;
+    Array<Real> r;
+    LinkedList_to_Array(&r,es);
+    // cerr << r << endl;
+    Array2d<Real> inv,M;
+    outer_product(&inv,X,X);
+    invert_matrix(&inv,inv);
+    inner_product(&M,X,inv);
+    product(ppure,M,r);
+  }
+  pfe->resize(e.get_size());
+  for (int i=0; i<e.get_size(); i++) {
+    (*pfe)(i)=e(i)-inner_product(*ppure,x(i));
+  }
+}
+
+int is_point_in_hull(const Array<Real> &x, const LinkedList<LinearInequality> &ineq_list) {
+  LinkedListIterator<LinearInequality> i(ineq_list);
+  for (; i; i++) {
+    Real a=0.;
+    for (int j=0; j<x.get_size(); j++) {
+      a+=x(j)*(i->v(j));
+    }
+    if (a > i->c+zero_tolerance) break;
+  }
+  return (!i);
+}
+
+void read_inequalities(LinkedList<LinearInequality> *ineq_list, const Array<AutoString> &label, istream &s) {
+  skip_delim(s," \t\n");
+  while (!s.eof()) {
+    LinearInequality ineq(label.get_size());
+    char dir;
+    zero_array(&(ineq.v));
+    while (1) {
+      skip_delim(s," \t+");
+      Real a=MAXFLOAT;
+      s >> a;
+      if (a==MAXFLOAT || !s) {
+	ERRORQUIT("Error parsing inequality");
+      }
+      skip_delim(s,"* \t\n");
+      AutoString w;
+      get_string(&w,s,"\t\n +-<>");
+      if (!is_in_array(label,w)) {
+        cerr << "unknown atom label " << w << endl;
+        ERRORQUIT("Aborting.");
+      }
+      ineq.v(index_in_array(label,w))+=a;
+      skip_delim(s," \t\n");
+      dir=s.get();
+      if (strchr("<>",dir)) {break;}
+      if (s.eof()) {ERRORQUIT("Unexpected end of file in read_inequalities");}
+      s.putback(dir);
+    }
+    skip_delim(s,"=");
+    s >> ineq.c;
+    if (dir=='>') {
+      product(&(ineq.v),ineq.v,-1.);
+      ineq.c=-ineq.c;
+    }
+    (*ineq_list) << new LinearInequality(ineq);
+    skip_delim(s,", \t\n");
+  }
+}
+
+void read_equalities(LinkedList<LinearInequality> *ineq_list, const Array<AutoString> &label, istream &s) {
+  skip_delim(s," \t\n");
+  while (!s.eof()) {
+    LinearInequality ineq(label.get_size());
+    char dir;
+    zero_array(&(ineq.v));
+    while (1) {
+      skip_delim(s," \t+");
+      Real a=MAXFLOAT;
+      s >> a;
+      if (a==MAXFLOAT || !s) {
+	ERRORQUIT("Error parsing equality");
+      }
+      skip_delim(s,"* \t\n");
+      AutoString w;
+      get_string(&w,s,"\t\n +-=");
+      if (!is_in_array(label,w)) {
+        cerr << "unknown atom label " << w << endl;
+        ERRORQUIT("Aborting.");
+      }
+      ineq.v(index_in_array(label,w))+=a;
+      skip_delim(s," \t\n");
+      dir=s.get();
+      if (dir=='=') {break;}
+      if (s.eof()) {ERRORQUIT("Unexpected end of file in read_equalities");}
+      s.putback(dir);
+    }
+    skip_delim(s,"=");
+    s >> ineq.c;
+    (*ineq_list) << new LinearInequality(ineq);
+    skip_delim(s,", \t\n");
+  }
+}
+
+void ineq_list_to_Array(Array2d<Real> *a, Array<Real> *c, const LinkedList<LinearInequality> &l) {
+  LinkedListIterator<LinearInequality> it(l);
+  iVector2d size(l.get_size(),it->v.get_size());
+  if (a) {
+    a->resize(size);
+    for (int i=0; i<size(0); i++) {
+      for (int j=0; j<size(1); j++) {
+	(*a)(i,j)=(it->v(j));
+      }
+      it++;
+    }
+  }
+  it.init(l);
+  if (c) {
+    c->resize(size(0));
+    for (int i=0; i<size(0); i++) {
+      (*c)(i)=it->c;
+    }
+  }
+}
+
+void calc_convex_hull_p1(LinkedList<PolytopeFace> *hull, const Array<Array<Real> > &x, const Array<Real> &e) {
+  Array<Array<Real> > allx;
+  paste_col_vector(&allx,x,e);
+  Array<Real> ground(allx(0).get_size());
+  zero_array(&ground);
+  ground(ground.get_size()-1)=-1.;
+  calc_convex_hull(hull,allx,ground);
+}
+
+void update_normals_p1(LinkedList<PolytopeFace> *hull, const Array<Array<Real> > &x, const Array<Real> &e) {
+  Array<Array<Real> > allx;
+  paste_col_vector(&allx,x,e);
+  update_normals(hull,allx);
+}
+
+int flag_outside_hull_p1(Array<int> *poutside, LinkedList<PolytopeFace> *hull, const Array<Array<Real> > &x, const Array<Real> &e, int flag_plane_too) {
+  Array<Array<Real> > allx;
+  paste_col_vector(&allx,x,e);
+  return flag_outside_hull(poutside,hull,allx,flag_plane_too);
+}
diff --git a/src/chull.hh b/src/chull.hh
new file mode 100644
index 0000000..c9ee400
--- /dev/null
+++ b/src/chull.hh
@@ -0,0 +1,91 @@
+#ifndef __CHULL_H__
+#define __CHULL_H__
+
+#include <iostream.h>
+#include "arraylist.h"
+#include "stringo.h"
+
+class PolytopeFace {
+public:
+  Array<int> pts;
+  Array<Real> up;
+  Real c;
+};
+
+class LinearInequality {
+  public:
+   Array<Real> v;
+   Real c;
+  LinearInequality(int size=0): v(size) {c=0;}
+  LinearInequality(const LinearInequality &a): v(a.v) {c=a.c;}
+  LinearInequality(const Array<Real> &_v, Real _c): v(_v) {c=_c;}
+};
+
+void de_mean(Array<Array<Real> > *px, const Array<Array<Real> > &org_x);
+
+void calc_convex_hull(LinkedList<PolytopeFace> *hull, const Array<Array<Real> > &org_x, const Array<Real> &ground);
+
+void calc_convex_hull_degenerate(LinkedList<PolytopeFace> *hull, const Array<Array<Real> > &org_x, const Array<Real> &ground);
+
+void update_normals(LinkedList<PolytopeFace> *hull, const Array<Array<Real> > &org_x);
+
+int flag_outside_hull(Array<int> *poutside, LinkedList<PolytopeFace> *hull, const Array<Array<Real> > &x, int flag_plane_too);
+
+int is_point_in_hull(const Array<Real> &x, const LinkedList<LinearInequality> &ineq_list);
+
+void clip_hull(LinkedList<PolytopeFace> *hull, const Array<Array<Real> > &x, const LinkedList<LinearInequality> &ineq);
+
+void calc_formation(Array<Real> *pfe, Array<Real> *ppure, const Array<Array<Real> > &x, const Array<Real> &e);
+
+void read_inequalities(LinkedList<LinearInequality> *ineq_list, const Array<AutoString> &label, istream &s);
+void read_equalities(LinkedList<LinearInequality> *ineq_list, const Array<AutoString> &label, istream &s);
+void ineq_list_to_Array(Array2d<Real> *a, Array<Real> *c, const LinkedList<LinearInequality> &l);
+
+// dim n+1 versions;
+
+void calc_convex_hull_p1(LinkedList<PolytopeFace> *hull, const Array<Array<Real> > &x, const Array<Real> &e);
+
+void update_normals_p1(LinkedList<PolytopeFace> *hull, const Array<Array<Real> > &x, const Array<Real> &e);
+
+int flag_outside_hull_p1(Array<int> *poutside, LinkedList<PolytopeFace> *hull, const Array<Array<Real> > &x, const Array<Real> &e, int flag_plane_too);
+
+template<class T>
+void paste_row_vector(Array<Array<T> > *pout, const Array<Array<T> > &x, const Array<Array<T> > &y) {
+  int total_dim=x(0).get_size()+y(0).get_size();
+  pout->resize(x.get_size(),total_dim);
+  for (int i=0; i<pout->getsize(); i++) {
+    int j=0;
+    for (int k=0; k<x(i).get_size(); k++) {
+      (*pout)(i)(j)=x(i)(k);
+      j++;
+    }
+    for (int k=0; k<y(i).get_size(); k++) {
+      (*pout)(i)(j)=y(i)(k);
+      j++;
+    }
+  }
+}
+
+template<class T>
+void paste_col_vector(Array<Array<T> > *pout, const Array<Array<T> > &x, const Array<T> &y) {
+  if (pout->get_size()>0) {
+    if ((*pout)(0).get_size()==x(0).get_size()) {
+      int j=x(0).get_size()-1;
+      for (int i=0; i<pout->get_size(); i++) {
+	(*pout)(i)(j)=y(i);
+      }
+      return;
+    }
+  }
+  pout->resize(x.get_size());
+  for (int i=0; i<pout->get_size(); i++) {
+    (*pout)(i).resize(x(0).get_size()+1);
+    int j=0;
+    for (j=0; j<x(i).get_size(); j++) {
+      (*pout)(i)(j)=x(i)(j);
+    }
+    (*pout)(i)(j)=y(i);
+  }
+}
+
+#endif
diff --git a/src/clus_str.c++ b/src/clus_str.c++
new file mode 100644
index 0000000..ee39dc7
--- /dev/null
+++ b/src/clus_str.c++
@@ -0,0 +1,119 @@
+#include "clus_str.h"
+#include "arraylist.h"
+
+ClusterBank::ClusterBank(const rMatrix3d &cell,
+              const Array<rVector3d> &atom_pos,
+              int ntuple,
+              const SpaceGroup &_equivalent_by_symmetry):
+  cluster_list(), current_cluster(),
+  current_index(0), previous_length(0.), multiplet(cell,atom_pos,ntuple),
+  equivalent_by_symmetry(_equivalent_by_symmetry) {
+    if (ntuple>1) {
+      cluster_list << new Cluster(multiplet);
+    }
+    else {
+       for (int at=0; at<atom_pos.get_size(); at++) {
+         Cluster point(1);
+         point(0)=atom_pos(at);
+         add_unique(&cluster_list,point,equivalent_by_symmetry);
+       }
+    }
+    current_cluster.init(cluster_list);
+}
+
+ClusterBank::ClusterBank(const ClusterBank &clusterbank,int ntuple):
+  cluster_list(), current_cluster(),
+  current_index(0),
+  previous_length(0.),
+  multiplet(clusterbank.multiplet,ntuple),
+  equivalent_by_symmetry(clusterbank.equivalent_by_symmetry) {
+    cluster_list << new Cluster(multiplet);
+    current_cluster.init(cluster_list);
+}
+
+void ClusterBank::reset(void) {
+  current_index=0;
+  current_cluster.init(cluster_list);
+}
+
+void ClusterBank::operator++(int) {
+  previous_length=get_length_quick(*current_cluster);
+  LinkedListIterator<Cluster> save=current_cluster;
+  current_cluster++;
+  current_index++;
+  if (!current_cluster && save->get_size()>1) {
+    do {multiplet++;} while (!add_unique(&cluster_list,Cluster(multiplet),equivalent_by_symmetry));
+    current_cluster=save;
+    current_cluster++;
+  }
+}
+
+MultiClusterBank::MultiClusterBank(const Structure &_lat,
+				   int ntuple,
+				   const SpaceGroup &_equivalent_by_symmetry):
+  lat(_lat), cluster_bank(_lat.cell,_lat.atom_pos,ntuple,_equivalent_by_symmetry),
+    cluster_list(), current_cluster(),
+    current_index(0), previous_length(0.), 
+    equivalent_by_symmetry(_equivalent_by_symmetry) {
+  if (ntuple>1) {
+    make_new_clusters();
+  }
+  else {
+    for (int at=0; at<lat.atom_pos.get_size(); at++) {
+      MultiCluster point(1);
+      point.clus(0)=lat.atom_pos(at);
+      point.site_type(0)=(lat.atom_type(at)-2);
+      for (int t=0; t<lat.atom_type(at)-1; t++) {
+	point.func(0)=t;
+	add_unique(&cluster_list,point,equivalent_by_symmetry);
+      }
+    }
+  }
+  current_cluster.init(cluster_list);
+}
+
+MultiClusterBank::MultiClusterBank(const MultiClusterBank &bank, int ntuple):
+  lat(bank.lat), cluster_bank(bank.lat.cell,bank.lat.atom_pos,ntuple,bank.equivalent_by_symmetry),
+    cluster_list(), current_cluster(),
+    current_index(0), previous_length(0.), 
+    equivalent_by_symmetry(bank.equivalent_by_symmetry) {
+  make_new_clusters();
+  current_cluster.init(cluster_list);
+}
+
+void MultiClusterBank::reset(void) {
+  current_index=0;
+  current_cluster.init(cluster_list);
+}
+
+void MultiClusterBank::make_new_clusters(void) {
+  MultiCluster new_clus;
+  new_clus.clus=cluster_bank;
+  new_clus.site_type.resize(new_clus.clus.get_size());
+  new_clus.func.resize(new_clus.clus.get_size());
+  Array<int> minconfig(new_clus.clus.get_size());
+  zero_array(&minconfig);
+  rMatrix3d inv_cell=!(lat.cell);
+  for (int at=0; at<new_clus.clus.get_size(); at++) {
+    new_clus.site_type(at)=lat.atom_type(which_atom(lat.atom_pos,new_clus.clus(at),inv_cell))-2;
+  }
+  LinkedList<MultiCluster> new_clus_list;
+  MultiDimIterator<Array<int> > config(minconfig,new_clus.site_type);
+  for (; config; config++) {
+    new_clus.func=config;
+    add_unique(&new_clus_list,new_clus,equivalent_by_symmetry);
+  }
+  transfer_list(&cluster_list,&new_clus_list);
+}
+
+void MultiClusterBank::operator++(int) {
+  previous_length=get_length_quick(current_cluster->clus);
+  current_cluster++;
+  current_index++;
+  if (!current_cluster && previous_length!=0) {
+    cluster_bank++;
+    make_new_clusters();
+  }
+}
+
+
diff --git a/src/clus_str.hh b/src/clus_str.hh
new file mode 100644
index 0000000..ac566b1
--- /dev/null
+++ b/src/clus_str.hh
@@ -0,0 +1,584 @@
+#ifndef _CLUS_STR_H_
+#define _CLUS_STR_H_
+
+#include "calccorr.h"
+#include "stringo.h"
+#include "lattype.h"
+//#include <fstream.h>
+#include "mpiinterf.h"
+
+extern Real complexity_exp;
+
+typedef Array<rVector3d> Cluster;
+typedef Array<Cluster> ArrayCluster;
+typedef Array<int> Arrayint;
+
+inline Real get_length_quick(const Array<rVector3d> &c) {
+  if (c.get_size()==0) return 0;
+  return norm(c(c.get_size()-1)-c(0));
+}
+
+class ClusterBank {
+  LinkedList<Cluster> cluster_list;
+  LinkedListIterator<Cluster> current_cluster;
+  int current_index;
+  Real previous_length;
+  AtomMultipletIterator multiplet;
+  const SpaceGroup &equivalent_by_symmetry;
+ public:
+  ClusterBank(const rMatrix3d &cell,
+              const Array<rVector3d> &atom_pos,
+              int ntuple,
+              const SpaceGroup &_equivalent_by_symmetry);
+  ClusterBank(const ClusterBank &clusterbank,int ntuple);
+  void reset(void);
+  void operator++(int);
+  int get_current_index(void) {
+    return current_index;
+  }
+  Real get_previous_length(void) {
+    return previous_length;
+  }
+  Real get_current_length(void) {
+    return get_length_quick(*current_cluster);
+  }
+  operator Cluster& (void) {
+    return *current_cluster;
+  }
+  LinkedList<Cluster>& get_cluster_list(void) {
+    return cluster_list;
+  }
+};
+
+class MultiClusterBank {
+  Structure lat;
+  ClusterBank cluster_bank;
+  LinkedList<MultiCluster> cluster_list;
+  LinkedListIterator<MultiCluster> current_cluster;
+  int current_index;
+  Real previous_length;
+  const SpaceGroup &equivalent_by_symmetry;
+
+  void make_new_clusters(void);
+ public:
+  MultiClusterBank(const Structure &_lat,
+              int ntuple,
+              const SpaceGroup &_equivalent_by_symmetry);
+  MultiClusterBank(const MultiClusterBank &clusterbank,int ntuple);
+  void reset(void);
+  void operator++(int);
+  int get_current_index(void) {
+    return current_index;
+  }
+  Real get_previous_length(void) {
+    return previous_length;
+  }
+  Real get_current_length(void) {
+    return get_length_quick(current_cluster->clus);
+  }
+  operator MultiCluster& (void) {
+    return *current_cluster;
+  }
+  MultiCluster* operator -> () {
+    return current_cluster;
+  }
+  LinkedList<MultiCluster>& get_cluster_list(void) {
+    return cluster_list;
+  }
+};
+
+
+// The best algorithm is invoked by not specifying any -D... in the makefile;
+// If you want to use MPI, use -DSLOWENUMALGO ;
+// For debugging, you can use the slowest algorithm with -DSLOWENUMALGO -DOLD_STR_ALGO ;
+
+#ifndef SLOWENUMALGO
+// This is the best algorithm;
+template<class T>
+class StructureBank {
+  int current_index;
+  const SpaceGroup &equivalent_by_symmetry;
+  Structure basic_structure;
+  int current_volume;
+  LinkedList<T> structure_list;
+  LinkedListIterator<T> current_structure;
+  int do2D;
+
+  MultiDimIterator<Arrayint> curnew_config;
+  Array<rMatrix3d> supercells;
+  int curnew_supercell;
+  LinkedListIterator<T> beginning_of_cell;
+  Structure blank_superstructure;
+  SpaceGroup subgroup;
+  int useradded;
+
+  void init(void) {
+    current_volume=0;
+    current_index=0;
+    curnew_supercell=0;
+    useradded=0;
+
+    // special case to put pure structures first;
+    LinkedListIterator<T> insert_at(structure_list);
+    blank_superstructure.cell=find_symmetric_cell(basic_structure.cell);
+    find_all_atom_in_supercell(&blank_superstructure.atom_pos,
+                               &blank_superstructure.atom_type,basic_structure.atom_pos,
+                               basic_structure.atom_type,
+                               basic_structure.cell, blank_superstructure.cell);
+    Array<int> savetype=blank_superstructure.atom_type;
+    for (int t=0; t<max(savetype); t++) {
+      for (int s=0; s<blank_superstructure.atom_type.get_size(); s++) {
+	blank_superstructure.atom_type(s)=MIN(t,savetype(s)-1);
+      }
+      LinkedListIterator<T> i(structure_list);
+      for ( ; i ; i++) {
+	if (equivalent_by_symmetry(*i,blank_superstructure)) break;
+      }
+      if (!i) {
+	structure_list.add(new T(blank_superstructure),insert_at);
+	insert_at++;
+      }
+    }
+    reset();
+  }
+  int find_new_structure(void);
+ public:
+  StructureBank(const Structure &_basic_structure, const SpaceGroup &_equivalent_by_symmetry, int _do2D=0):
+    structure_list(), current_structure(),
+    equivalent_by_symmetry(_equivalent_by_symmetry),
+    basic_structure(_basic_structure), do2D(_do2D), supercells(), curnew_config(), beginning_of_cell(), subgroup() {init();}
+  StructureBank(const Structure &_basic_structure,
+		const Array<Arrayint> &site_type_list,
+		const SpaceGroup &_equivalent_by_symmetry, int _do2D=0):
+    structure_list(), current_structure(),
+    equivalent_by_symmetry(_equivalent_by_symmetry),
+    basic_structure(_basic_structure), do2D(_do2D), supercells(), curnew_config(), beginning_of_cell(), subgroup() {
+      for (int i=0; i<basic_structure.atom_type.get_size(); i++) {
+        basic_structure.atom_type(i)=site_type_list(basic_structure.atom_type(i)).get_size();
+      }
+      init();
+  }
+  void set_2D_mode(int _do2D) {
+    do2D=_do2D;
+  }
+  void reset(void) {
+    current_index=0;
+    current_structure.init(structure_list);
+  }
+  T& get_current_structure(void) {
+    find_new_structure();
+    return *current_structure;
+  }
+  operator T& (void) {
+    find_new_structure();
+    return *current_structure;
+  }
+  void operator++(int) {
+    //    if (find_new_structure()) curnew_config++;
+    find_new_structure();
+    current_structure++;
+    current_index++;
+  }
+  LinkedList<T>& get_structure_list(void) {
+    return structure_list;
+  }
+  int get_current_index(void) {
+    return current_index;
+  }
+  int get_max_volume(void) {
+    return current_volume;
+  }
+  /*
+  int end_of_this_volume(void) { // caution: this routine only works if add_structure is not called.
+    if (supercells.get_size()==0) {return 0;}
+    if (curnew_config) {return 0;} else {return 1;}
+  }
+  */
+  int find_new_structures(int new_volume) {
+    while (1) {
+      if (current_volume>new_volume) break;
+      (*this)++;
+    }
+  } 
+  int add_structure(const Structure &str, T **pp_str=NULL) {
+    LinkedListIterator<T> i(structure_list);
+    for ( ; i ; i++) {
+      if (equivalent_by_symmetry(*i,str)) break;
+    }
+    if (!i) {
+      LinkedListIterator<T> insert_at(structure_list);
+      while (insert_at && insert_at->atom_pos.get_size() < str.atom_pos.get_size()+1) insert_at++;
+      T *p_str=new T(str);
+      structure_list.add(p_str,insert_at);
+      useradded=1;
+      if (pp_str) *pp_str=p_str;
+      return 1;
+    }
+    else {
+      if (pp_str) *pp_str=i;
+      return 0;
+    }
+  }
+};
+
+#define ENUMFLIPTRICK
+
+template<class T>
+int StructureBank<T>::find_new_structure(void) {
+  while (1) {
+    if (!curnew_config) {
+      curnew_supercell++;
+      if (curnew_supercell>=supercells.get_size()) {
+	current_volume=current_volume+1;
+	//cerr << "volume= " << current_volume << endl;
+	Array<rMatrix3d> pointgroup;
+	pointgroup_from_spacegroup(&pointgroup,equivalent_by_symmetry.point_op);
+	if (do2D) {
+	  find_supercells_2D(&supercells, current_volume, current_volume, basic_structure.cell, pointgroup);
+	}
+	else {
+	  find_supercells(&supercells, current_volume, current_volume, basic_structure.cell, pointgroup);
+	}
+	curnew_supercell=0;
+	int target_nbatom=basic_structure.atom_pos.get_size()*current_volume;
+	beginning_of_cell.init(structure_list);
+	//cerr << "begincell [\n";
+	while (1) {
+	  if (!beginning_of_cell) break;
+	  if (beginning_of_cell->atom_pos.get_size()>=target_nbatom) break;
+	  beginning_of_cell++;
+	}
+	//cerr << "begincell ]\n";
+      }
+      if (!useradded && current_volume>1) {beginning_of_cell=current_structure;}
+      //cerr << "findsymcell [\n";
+      supercells(curnew_supercell)=find_symmetric_cell(supercells(curnew_supercell));
+      //cerr << "findsymcell ]\n";
+      blank_superstructure.cell=supercells(curnew_supercell);
+      find_all_atom_in_supercell(&blank_superstructure.atom_pos,
+				 &blank_superstructure.atom_type,basic_structure.atom_pos,
+				 basic_structure.atom_type,
+				 basic_structure.cell, blank_superstructure.cell);
+      curnew_config.init(blank_superstructure.atom_type);
+      subfactorgroup_from_supercell_and_spacegroup(&subgroup.point_op,&subgroup.trans, blank_superstructure.cell,equivalent_by_symmetry.point_op,equivalent_by_symmetry.trans);
+      //      cerr << "point = " << subgroup.point_op << endl;
+      //      cerr << "trans = " << subgroup.trans << endl;
+
+    }
+
+    int need_to_gen=0;
+    if (!current_structure) {
+      need_to_gen=1;
+    }
+    else if (current_structure->atom_pos.get_size()/basic_structure.atom_pos.get_size() > MAX(1,current_volume)) {
+      need_to_gen=1;
+    }
+    if (!need_to_gen) return 0;
+
+    for (int s=0; s<((Arrayint)curnew_config).get_size(); s++) {
+      blank_superstructure.atom_type(s)=((Arrayint)curnew_config)(s);
+    }
+    curnew_config++;
+#ifdef ENUMFLIPTRICK
+    if (!contains_pure_translations(blank_superstructure,basic_structure.cell)) {
+      if (!equiv_to_lexico_successor(blank_superstructure,basic_structure.cell,subgroup.point_op,subgroup.trans)) {
+	if (!useradded && current_volume>1) {
+	  structure_list.add(new T(blank_superstructure),current_structure);
+	  break; // exit routine;
+	}
+	else {
+	  LinkedListIterator<T> i=beginning_of_cell;
+	  for ( ; i ; i++) {
+	    if (equivalent_by_symmetry(*i,blank_superstructure)) break;
+	  }
+	  if (!i) {
+	    structure_list.add(new T(blank_superstructure),current_structure);
+	    break; // exit routine;
+	  }
+	}
+      }
+    }
+#else
+    if (!contains_pure_translations_or_lexico_successor(blank_superstructure,basic_structure.cell)) {
+      LinkedListIterator<T> i=beginning_of_cell;
+      for ( ; i ; i++) {
+	if (equivalent_by_symmetry(*i,blank_superstructure)) break;
+      }
+      if (!i) {
+	structure_list.add(new T(blank_superstructure),current_structure);
+	break; // exit routine;
+      }
+    }
+#endif
+    //    curnew_config++;
+  }
+  return 0;
+}
+#else
+template<class T>
+class StructureBank {
+  int current_index;
+  const SpaceGroup &equivalent_by_symmetry;
+  Structure basic_structure;
+  int current_volume;
+  LinkedList<T> structure_list;
+  LinkedListIterator<T> current_structure;
+  int do2D;
+  void init(void) {
+    current_volume=0;
+    current_index=0;
+
+    // special case to put pure structures first;
+    LinkedListIterator<T> insert_at(structure_list);
+    Structure blank_superstructure;
+    blank_superstructure.cell=find_symmetric_cell(basic_structure.cell);
+    find_all_atom_in_supercell(&blank_superstructure.atom_pos,
+                               &blank_superstructure.atom_type,basic_structure.atom_pos,
+                               basic_structure.atom_type,
+                               basic_structure.cell, blank_superstructure.cell);
+    Array<int> savetype=blank_superstructure.atom_type;
+    for (int t=0; t<max(savetype); t++) {
+      for (int s=0; s<blank_superstructure.atom_type.get_size(); s++) {
+	blank_superstructure.atom_type(s)=MIN(t,savetype(s)-1);
+      }
+      LinkedListIterator<T> i(structure_list);
+      for ( ; i ; i++) {
+	if (equivalent_by_symmetry(*i,blank_superstructure)) break;
+      }
+      if (!i) {
+	structure_list.add(new T(blank_superstructure),insert_at);
+	insert_at++;
+      }
+    }
+    // find_new_structures(current_volume+1);
+    reset();
+  }
+ public:
+  StructureBank(const Structure &_basic_structure, const SpaceGroup &_equivalent_by_symmetry, int _do2D=0):
+    structure_list(), current_structure(),
+    equivalent_by_symmetry(_equivalent_by_symmetry),
+    basic_structure(_basic_structure), do2D(_do2D) {init();}
+  StructureBank(const Structure &_basic_structure,
+		const Array<Arrayint> &site_type_list,
+		const SpaceGroup &_equivalent_by_symmetry, int _do2D=0):
+    structure_list(), current_structure(),
+    equivalent_by_symmetry(_equivalent_by_symmetry),
+    basic_structure(_basic_structure), do2D(_do2D) {
+      for (int i=0; i<basic_structure.atom_type.get_size(); i++) {
+        basic_structure.atom_type(i)=site_type_list(basic_structure.atom_type(i)).get_size();
+      }
+      init();
+  }
+  void set_2D_mode(int _do2D) {
+    do2D=_do2D;
+  }
+  void reset(void) {
+    current_index=0;
+    current_structure.init(structure_list);
+  }
+  void operator++(int) {
+    current_structure++;
+    current_index++;
+    if (!current_structure) {
+      while (!current_structure) find_new_structures(current_volume+1);
+    }
+    else if (current_structure->atom_pos.get_size()/basic_structure.atom_pos.get_size() > MAX(1,current_volume)) {
+      find_new_structures(current_volume+1);
+    }
+  }
+  operator T& (void) {
+    return *current_structure;
+  }
+  T& get_current_structure(void) {
+    return *current_structure;
+  }
+  LinkedList<T>& get_structure_list(void) {
+    return structure_list;
+  }
+  int get_current_index(void) {
+    return current_index;
+  }
+  int get_max_volume(void) {
+    return current_volume;
+  }
+  int end_of_this_volume(void) {
+    if (current_volume==0) {
+      find_new_structures(current_volume+1);
+    }
+    LinkedListIterator<T> tmp_structure=current_structure;
+    tmp_structure++;
+    if (!tmp_structure) return 1;
+    if (tmp_structure->atom_pos.get_size()/basic_structure.atom_pos.get_size() > current_volume) return 1;
+    return 0;
+  }
+  void find_new_structures(int new_max_volume);
+  int add_structure(const Structure &str, T **pp_str=NULL) {
+    LinkedListIterator<T> i(structure_list);
+    for ( ; i ; i++) {
+      if (equivalent_by_symmetry(*i,str)) break;
+    }
+    if (!i) {
+      LinkedListIterator<T> insert_at(structure_list);
+      while (insert_at && insert_at->atom_pos.get_size() < str.atom_pos.get_size()+1) insert_at++;
+      T *p_str=new T(str);
+      structure_list.add(p_str,insert_at);
+      if (pp_str) *pp_str=p_str;
+      return 1;
+    }
+    else {
+      if (pp_str) *pp_str=i;
+      return 0;
+    }
+  }
+};
+
+//#define OLD_STR_ALGO
+#ifdef OLD_STR_ALGO
+template<class T>
+void StructureBank<T>::find_new_structures(int new_max_volume) {
+  LinkedListIterator<T> insert_at(structure_list);
+  int nb_atom=(current_volume+1)*basic_structure.atom_pos.get_size();
+  while (insert_at && insert_at->atom_pos.get_size() <= nb_atom) insert_at++;
+
+  Array<rMatrix3d> pointgroup;
+  pointgroup_from_spacegroup(&pointgroup,equivalent_by_symmetry.point_op);
+  Array<rMatrix3d> supercell;
+  if (do2D) {
+    find_supercells_2D(&supercell, current_volume+1, new_max_volume, basic_structure.cell, pointgroup);
+  }
+  else {
+    find_supercells(&supercell, current_volume+1, new_max_volume, basic_structure.cell, pointgroup);
+  }
+  current_volume=MAX(current_volume,new_max_volume);
+  for (int c=0; c<supercell.get_size(); c++) {
+    Structure blank_superstructure;
+    blank_superstructure.cell=find_symmetric_cell(supercell(c));
+    find_all_atom_in_supercell(&blank_superstructure.atom_pos,
+			       &blank_superstructure.atom_type,basic_structure.atom_pos,
+			       basic_structure.atom_type,
+			       basic_structure.cell, blank_superstructure.cell);
+    MultiDimIterator<Arrayint> config(blank_superstructure.atom_type);
+    for (; config; config++) {
+      for (int s=0; s<((Arrayint)config).get_size(); s++) {
+        blank_superstructure.atom_type(s)=((Arrayint)config)(s);
+      }
+      LinkedListIterator<T> i(structure_list);
+      for ( ; i ; i++) {
+	if (equivalent_by_symmetry(*i,blank_superstructure)) break;
+      }
+      if (!i) {
+	structure_list.add(new T(blank_superstructure),insert_at);
+	insert_at++;
+      }
+    }
+  }
+/*
+  {
+    ofstream file("strdebug.out");
+    LinkedListIterator<T> ii(structure_list);
+    for (; ii; ii++) {
+      file << ii->cell << endl;
+      file << ii->atom_pos << endl;
+      file << ii->atom_type << endl;
+      file << "end" << endl << endl;
+    }
+  }
+*/
+}
+#else
+template<class T>
+void StructureBank<T>::find_new_structures(int new_max_volume) {
+  Array<rMatrix3d> pointgroup;
+  pointgroup_from_spacegroup(&pointgroup,equivalent_by_symmetry.point_op);
+  Array<rMatrix3d> supercell;
+  if (do2D) {
+    find_supercells_2D(&supercell, current_volume+1, new_max_volume, basic_structure.cell, pointgroup);
+  }
+  else {
+    find_supercells(&supercell, current_volume+1, new_max_volume, basic_structure.cell, pointgroup);
+  }
+  current_volume=MAX(current_volume,new_max_volume);
+  LinkedListIterator<T> insert_at(structure_list);
+  int nb_atom=current_volume*basic_structure.atom_pos.get_size();
+  while (insert_at && insert_at->atom_pos.get_size() < nb_atom) insert_at++;
+
+  Array<LinkedList<T> > partial_str_list(supercell.get_size());
+  {
+      MPISynchronizer<LinkedList<T> > sync;
+      for (int c=0; c<supercell.get_size(); c++) {
+	  if (sync.is_my_job()) {
+//cerr << "Process " << MyMPIobj.id << " is doing cell " << c << endl;
+	      supercell(c)=find_symmetric_cell(supercell(c));
+	      Structure blank_superstructure;
+	      blank_superstructure.cell=supercell(c);
+	      find_all_atom_in_supercell(&blank_superstructure.atom_pos,
+					 &blank_superstructure.atom_type,basic_structure.atom_pos,
+					 basic_structure.atom_type,
+					 basic_structure.cell, blank_superstructure.cell);
+	      MultiDimIterator<Arrayint> config(blank_superstructure.atom_type);
+	      for (; config; config++) {
+		  for (int s=0; s<((Arrayint)config).get_size(); s++) {
+		      blank_superstructure.atom_type(s)=((Arrayint)config)(s);
+		  }
+		  if (!contains_pure_translations_or_lexico_successor(blank_superstructure,basic_structure.cell)) {
+		      LinkedListIterator<T> i(partial_str_list(c));
+		      for ( ; i ; i++) {
+			  if (equivalent_by_symmetry(*i,blank_superstructure)) break;
+		      }
+		      if (!i) {
+			  partial_str_list(c) << new T(blank_superstructure);
+		      }
+		  }
+	      }
+	  
+	      LinkedListIterator<T> i(partial_str_list(c));
+	      while (i) {
+		LinkedListIterator<T> j(insert_at);
+		int found=0;
+		while (j) {
+		  if (j->atom_pos.get_size()!=i->atom_pos.get_size()) break;
+		  if (equivalent_by_symmetry(*i,*j)) {
+		    found=1;
+		    break;
+		  }
+		  j++;
+		}
+		if (found) {
+		  delete partial_str_list(c).detach(i);
+		}
+		else {
+		  i++;
+		}
+	      }
+
+	  }
+	  sync.sync(&(partial_str_list(c)));
+      }
+  }
+  
+  while (insert_at && insert_at->atom_pos.get_size() == nb_atom) insert_at++;
+  for (int c=0; c<supercell.get_size(); c++) {
+    LinkedListIterator<T> i(partial_str_list(c));
+    for ( ; i; insert_at++) {
+      structure_list.add(partial_str_list(c).detach(i),insert_at);
+    }
+  }
+/*
+  {
+    ofstream file("strdebug.out");
+    LinkedListIterator<T> ii(structure_list);
+    for (; ii; ii++) {
+      file << ii->cell << endl;
+      file << ii->atom_pos << endl;
+      file << ii->atom_type << endl;
+      file << "end" << endl << endl;
+    }
+  }
+*/
+}
+#endif
+
+#endif
+
+
+#endif
diff --git a/src/clus_str_fast.c++ b/src/clus_str_fast.c++
new file mode 100644
index 0000000..ee39dc7
--- /dev/null
+++ b/src/clus_str_fast.c++
@@ -0,0 +1,119 @@
+#include "clus_str.h"
+#include "arraylist.h"
+
+ClusterBank::ClusterBank(const rMatrix3d &cell,
+              const Array<rVector3d> &atom_pos,
+              int ntuple,
+              const SpaceGroup &_equivalent_by_symmetry):
+  cluster_list(), current_cluster(),
+  current_index(0), previous_length(0.), multiplet(cell,atom_pos,ntuple),
+  equivalent_by_symmetry(_equivalent_by_symmetry) {
+    if (ntuple>1) {
+      cluster_list << new Cluster(multiplet);
+    }
+    else {
+       for (int at=0; at<atom_pos.get_size(); at++) {
+         Cluster point(1);
+         point(0)=atom_pos(at);
+         add_unique(&cluster_list,point,equivalent_by_symmetry);
+       }
+    }
+    current_cluster.init(cluster_list);
+}
+
+ClusterBank::ClusterBank(const ClusterBank &clusterbank,int ntuple):
+  cluster_list(), current_cluster(),
+  current_index(0),
+  previous_length(0.),
+  multiplet(clusterbank.multiplet,ntuple),
+  equivalent_by_symmetry(clusterbank.equivalent_by_symmetry) {
+    cluster_list << new Cluster(multiplet);
+    current_cluster.init(cluster_list);
+}
+
+void ClusterBank::reset(void) {
+  current_index=0;
+  current_cluster.init(cluster_list);
+}
+
+void ClusterBank::operator++(int) {
+  previous_length=get_length_quick(*current_cluster);
+  LinkedListIterator<Cluster> save=current_cluster;
+  current_cluster++;
+  current_index++;
+  if (!current_cluster && save->get_size()>1) {
+    do {multiplet++;} while (!add_unique(&cluster_list,Cluster(multiplet),equivalent_by_symmetry));
+    current_cluster=save;
+    current_cluster++;
+  }
+}
+
+MultiClusterBank::MultiClusterBank(const Structure &_lat,
+				   int ntuple,
+				   const SpaceGroup &_equivalent_by_symmetry):
+  lat(_lat), cluster_bank(_lat.cell,_lat.atom_pos,ntuple,_equivalent_by_symmetry),
+    cluster_list(), current_cluster(),
+    current_index(0), previous_length(0.), 
+    equivalent_by_symmetry(_equivalent_by_symmetry) {
+  if (ntuple>1) {
+    make_new_clusters();
+  }
+  else {
+    for (int at=0; at<lat.atom_pos.get_size(); at++) {
+      MultiCluster point(1);
+      point.clus(0)=lat.atom_pos(at);
+      point.site_type(0)=(lat.atom_type(at)-2);
+      for (int t=0; t<lat.atom_type(at)-1; t++) {
+	point.func(0)=t;
+	add_unique(&cluster_list,point,equivalent_by_symmetry);
+      }
+    }
+  }
+  current_cluster.init(cluster_list);
+}
+
+MultiClusterBank::MultiClusterBank(const MultiClusterBank &bank, int ntuple):
+  lat(bank.lat), cluster_bank(bank.lat.cell,bank.lat.atom_pos,ntuple,bank.equivalent_by_symmetry),
+    cluster_list(), current_cluster(),
+    current_index(0), previous_length(0.), 
+    equivalent_by_symmetry(bank.equivalent_by_symmetry) {
+  make_new_clusters();
+  current_cluster.init(cluster_list);
+}
+
+void MultiClusterBank::reset(void) {
+  current_index=0;
+  current_cluster.init(cluster_list);
+}
+
+void MultiClusterBank::make_new_clusters(void) {
+  MultiCluster new_clus;
+  new_clus.clus=cluster_bank;
+  new_clus.site_type.resize(new_clus.clus.get_size());
+  new_clus.func.resize(new_clus.clus.get_size());
+  Array<int> minconfig(new_clus.clus.get_size());
+  zero_array(&minconfig);
+  rMatrix3d inv_cell=!(lat.cell);
+  for (int at=0; at<new_clus.clus.get_size(); at++) {
+    new_clus.site_type(at)=lat.atom_type(which_atom(lat.atom_pos,new_clus.clus(at),inv_cell))-2;
+  }
+  LinkedList<MultiCluster> new_clus_list;
+  MultiDimIterator<Array<int> > config(minconfig,new_clus.site_type);
+  for (; config; config++) {
+    new_clus.func=config;
+    add_unique(&new_clus_list,new_clus,equivalent_by_symmetry);
+  }
+  transfer_list(&cluster_list,&new_clus_list);
+}
+
+void MultiClusterBank::operator++(int) {
+  previous_length=get_length_quick(current_cluster->clus);
+  current_cluster++;
+  current_index++;
+  if (!current_cluster && previous_length!=0) {
+    cluster_bank++;
+    make_new_clusters();
+  }
+}
+
+
diff --git a/src/clus_str_fast.hh b/src/clus_str_fast.hh
new file mode 100644
index 0000000..115248a
--- /dev/null
+++ b/src/clus_str_fast.hh
@@ -0,0 +1,268 @@
+#ifndef _CLUS_STR_H_
+#define _CLUS_STR_H_
+
+#include "calccorr.h"
+#include "stringo.h"
+#include "lattype.h"
+//#include <fstream.h>
+#include "mpiinterf.h"
+
+extern Real complexity_exp;
+
+typedef Array<rVector3d> Cluster;
+typedef Array<Cluster> ArrayCluster;
+typedef Array<int> Arrayint;
+
+inline Real get_length_quick(const Array<rVector3d> &c) {
+  if (c.get_size()==0) return 0;
+  return norm(c(c.get_size()-1)-c(0));
+}
+
+class ClusterBank {
+  LinkedList<Cluster> cluster_list;
+  LinkedListIterator<Cluster> current_cluster;
+  int current_index;
+  Real previous_length;
+  AtomMultipletIterator multiplet;
+  const SpaceGroup &equivalent_by_symmetry;
+ public:
+  ClusterBank(const rMatrix3d &cell,
+              const Array<rVector3d> &atom_pos,
+              int ntuple,
+              const SpaceGroup &_equivalent_by_symmetry);
+  ClusterBank(const ClusterBank &clusterbank,int ntuple);
+  void reset(void);
+  void operator++(int);
+  int get_current_index(void) {
+    return current_index;
+  }
+  Real get_previous_length(void) {
+    return previous_length;
+  }
+  Real get_current_length(void) {
+    return get_length_quick(*current_cluster);
+  }
+  operator Cluster& (void) {
+    return *current_cluster;
+  }
+  LinkedList<Cluster>& get_cluster_list(void) {
+    return cluster_list;
+  }
+};
+
+class MultiClusterBank {
+  Structure lat;
+  ClusterBank cluster_bank;
+  LinkedList<MultiCluster> cluster_list;
+  LinkedListIterator<MultiCluster> current_cluster;
+  int current_index;
+  Real previous_length;
+  const SpaceGroup &equivalent_by_symmetry;
+
+  void make_new_clusters(void);
+ public:
+  MultiClusterBank(const Structure &_lat,
+              int ntuple,
+              const SpaceGroup &_equivalent_by_symmetry);
+  MultiClusterBank(const MultiClusterBank &clusterbank,int ntuple);
+  void reset(void);
+  void operator++(int);
+  int get_current_index(void) {
+    return current_index;
+  }
+  Real get_previous_length(void) {
+    return previous_length;
+  }
+  Real get_current_length(void) {
+    return get_length_quick(current_cluster->clus);
+  }
+  operator MultiCluster& (void) {
+    return *current_cluster;
+  }
+  MultiCluster* operator -> () {
+    return current_cluster;
+  }
+  LinkedList<MultiCluster>& get_cluster_list(void) {
+    return cluster_list;
+  }
+};
+
+template<class T>
+class StructureBank {
+  int current_index;
+  const SpaceGroup &equivalent_by_symmetry;
+  Structure basic_structure;
+  int current_volume;
+  LinkedList<T> structure_list;
+  LinkedListIterator<T> current_structure;
+  int do2D;
+
+  MultiDimIterator<Arrayint> curnew_config;
+  Array<rMatrix3d> supercells;
+  int curnew_supercell;
+  LinkedListIterator<T> beginning_of_cell;
+
+  void init(void) {
+    current_volume=0;
+    current_index=0;
+    curnew_supercell=0;
+
+    // special case to put pure structures first;
+    LinkedListIterator<T> insert_at(structure_list);
+    Structure blank_superstructure;
+    blank_superstructure.cell=find_symmetric_cell(basic_structure.cell);
+    find_all_atom_in_supercell(&blank_superstructure.atom_pos,
+                               &blank_superstructure.atom_type,basic_structure.atom_pos,
+                               basic_structure.atom_type,
+                               basic_structure.cell, blank_superstructure.cell);
+    Array<int> savetype=blank_superstructure.atom_type;
+    for (int t=0; t<max(savetype); t++) {
+      for (int s=0; s<blank_superstructure.atom_type.get_size(); s++) {
+	blank_superstructure.atom_type(s)=MIN(t,savetype(s)-1);
+      }
+      LinkedListIterator<T> i(structure_list);
+      for ( ; i ; i++) {
+	if (equivalent_by_symmetry(*i,blank_superstructure)) break;
+      }
+      if (!i) {
+	structure_list.add(new T(blank_superstructure),insert_at);
+	insert_at++;
+      }
+    }
+    reset();
+  }
+  int find_new_structure(void);
+ public:
+  StructureBank(const Structure &_basic_structure, const SpaceGroup &_equivalent_by_symmetry, int _do2D=0):
+    structure_list(), current_structure(),
+    equivalent_by_symmetry(_equivalent_by_symmetry),
+    basic_structure(_basic_structure), do2D(_do2D), supercells(), curnew_config(), beginning_of_cell() {init();}
+  StructureBank(const Structure &_basic_structure,
+		const Array<Arrayint> &site_type_list,
+		const SpaceGroup &_equivalent_by_symmetry, int _do2D=0):
+    structure_list(), current_structure(),
+    equivalent_by_symmetry(_equivalent_by_symmetry),
+    basic_structure(_basic_structure), do2D(_do2D), supercells(), curnew_config(), beginning_of_cell() {
+      for (int i=0; i<basic_structure.atom_type.get_size(); i++) {
+        basic_structure.atom_type(i)=site_type_list(basic_structure.atom_type(i)).get_size();
+      }
+      init();
+  }
+  void set_2D_mode(int _do2D) {
+    do2D=_do2D;
+  }
+  void reset(void) {
+    current_index=0;
+    current_structure.init(structure_list);
+  }
+  T& get_current_structure(void) {
+    find_new_structure();
+    return *current_structure;
+  }
+  operator T& (void) {
+    find_new_structure();
+    return *current_structure;
+  }
+  void operator++(int) {
+    if (find_new_structure()) curend_config++;
+    current_structure++;
+    current_index++;
+  }
+  LinkedList<T>& get_structure_list(void) {
+    return structure_list;
+  }
+  int get_current_index(void) {
+    return current_index;
+  }
+  int get_max_volume(void) {
+    return current_volume;
+  }
+  int end_of_this_volume(void) { // caution: this routine only works if add_structure is not called.
+    if (supercells.get_size()==0) {return 0;}
+    if (curnew_config) {return 0;} else {return 1;}
+  }
+  int find_new_structures(int new_volume) {
+    while (1) {
+      if (end_of_this_volume()) {
+	if (current_volume==new_volume) break;
+      }
+      (*this)++;
+    }
+  } 
+  int add_structure(const Structure &str, T **pp_str=NULL) {
+    LinkedListIterator<T> i(structure_list);
+    for ( ; i ; i++) {
+      if (equivalent_by_symmetry(*i,str)) break;
+    }
+    if (!i) {
+      LinkedListIterator<T> insert_at(structure_list);
+      while (insert_at && insert_at->atom_pos.get_size() < str.atom_pos.get_size()+1) insert_at++;
+      T *p_str=new T(str);
+      structure_list.add(p_str,insert_at);
+      if (pp_str) *pp_str=p_str;
+      return 1;
+    }
+    else {
+      if (pp_str) *pp_str=i;
+      return 0;
+    }
+  }
+};
+
+template<class T>
+int StructureBank<T>::find_new_structure(void) {
+  int need_to_gen=0;
+  if (!current_structure) {
+    need_to_gen=1;
+  }
+  else if (current_structure->atom_pos.get_size()/basic_structure.atom_pos.get_size() > MAX(1,current_volume)) {
+    need_to_gen=1;
+  }
+  if (!need_to_gen) return 0;
+
+  while (1) {
+    if (curnew_config) {
+      for (int s=0; s<((Arrayint)curnew_config).get_size(); s++) {
+	blank_superstructure.atom_type(s)=((Arrayint)curnew_config)(s);
+      }
+      if (!contains_pure_translations_or_lexico_successor(blank_superstructure,basic_structure.cell)) {
+	LinkedListIterator<T> i=beginning_of_cell;
+	for ( ; i ; i++) {
+	  if (equivalent_by_symmetry(*i,blank_superstructure)) break;
+	}
+	if (!i) {
+	  structure_list.add(current_structure,new T(blank_superstructure));
+	  break; // exit routine;
+	}
+      }
+    }
+    else {
+      curnew_supercell++;
+      if (curnew_supercell>=supercells.get_size()) {
+	current_volume=current_volume+1;
+	Array<rMatrix3d> pointgroup;
+	pointgroup_from_spacegroup(&pointgroup,equivalent_by_symmetry.point_op);
+	if (do2D) {
+	  find_supercells_2D(&supercells, current_volume, current_volume, basic_structure.cell, pointgroup);
+	}
+	else {
+	  find_supercells(&supercells, current_volume, current_volume, basic_structure.cell, pointgroup);
+	}
+	curnew_supercell=0;
+      }
+      beginning_of_cell=current_structure;
+      supercells(curnew_supercell)=find_symmetric_cell(supercells(curnew_supercell));
+      Structure blank_superstructure;
+      blank_superstructure.cell=supercells(curnew_supercell);
+      find_all_atom_in_supercell(&blank_superstructure.atom_pos,
+				 &blank_superstructure.atom_type,basic_structure.atom_pos,
+				 basic_structure.atom_type,
+				 basic_structure.cell, blank_superstructure.cell);
+      curnew_config.init(blank_superstructure.atom_type);
+    }
+    curnew_config++;
+  }
+  return 1;
+}
+
+#endif
diff --git a/src/clus_str_org.c++ b/src/clus_str_org.c++
new file mode 100644
index 0000000..ee39dc7
--- /dev/null
+++ b/src/clus_str_org.c++
@@ -0,0 +1,119 @@
+#include "clus_str.h"
+#include "arraylist.h"
+
+ClusterBank::ClusterBank(const rMatrix3d &cell,
+              const Array<rVector3d> &atom_pos,
+              int ntuple,
+              const SpaceGroup &_equivalent_by_symmetry):
+  cluster_list(), current_cluster(),
+  current_index(0), previous_length(0.), multiplet(cell,atom_pos,ntuple),
+  equivalent_by_symmetry(_equivalent_by_symmetry) {
+    if (ntuple>1) {
+      cluster_list << new Cluster(multiplet);
+    }
+    else {
+       for (int at=0; at<atom_pos.get_size(); at++) {
+         Cluster point(1);
+         point(0)=atom_pos(at);
+         add_unique(&cluster_list,point,equivalent_by_symmetry);
+       }
+    }
+    current_cluster.init(cluster_list);
+}
+
+ClusterBank::ClusterBank(const ClusterBank &clusterbank,int ntuple):
+  cluster_list(), current_cluster(),
+  current_index(0),
+  previous_length(0.),
+  multiplet(clusterbank.multiplet,ntuple),
+  equivalent_by_symmetry(clusterbank.equivalent_by_symmetry) {
+    cluster_list << new Cluster(multiplet);
+    current_cluster.init(cluster_list);
+}
+
+void ClusterBank::reset(void) {
+  current_index=0;
+  current_cluster.init(cluster_list);
+}
+
+void ClusterBank::operator++(int) {
+  previous_length=get_length_quick(*current_cluster);
+  LinkedListIterator<Cluster> save=current_cluster;
+  current_cluster++;
+  current_index++;
+  if (!current_cluster && save->get_size()>1) {
+    do {multiplet++;} while (!add_unique(&cluster_list,Cluster(multiplet),equivalent_by_symmetry));
+    current_cluster=save;
+    current_cluster++;
+  }
+}
+
+MultiClusterBank::MultiClusterBank(const Structure &_lat,
+				   int ntuple,
+				   const SpaceGroup &_equivalent_by_symmetry):
+  lat(_lat), cluster_bank(_lat.cell,_lat.atom_pos,ntuple,_equivalent_by_symmetry),
+    cluster_list(), current_cluster(),
+    current_index(0), previous_length(0.), 
+    equivalent_by_symmetry(_equivalent_by_symmetry) {
+  if (ntuple>1) {
+    make_new_clusters();
+  }
+  else {
+    for (int at=0; at<lat.atom_pos.get_size(); at++) {
+      MultiCluster point(1);
+      point.clus(0)=lat.atom_pos(at);
+      point.site_type(0)=(lat.atom_type(at)-2);
+      for (int t=0; t<lat.atom_type(at)-1; t++) {
+	point.func(0)=t;
+	add_unique(&cluster_list,point,equivalent_by_symmetry);
+      }
+    }
+  }
+  current_cluster.init(cluster_list);
+}
+
+MultiClusterBank::MultiClusterBank(const MultiClusterBank &bank, int ntuple):
+  lat(bank.lat), cluster_bank(bank.lat.cell,bank.lat.atom_pos,ntuple,bank.equivalent_by_symmetry),
+    cluster_list(), current_cluster(),
+    current_index(0), previous_length(0.), 
+    equivalent_by_symmetry(bank.equivalent_by_symmetry) {
+  make_new_clusters();
+  current_cluster.init(cluster_list);
+}
+
+void MultiClusterBank::reset(void) {
+  current_index=0;
+  current_cluster.init(cluster_list);
+}
+
+void MultiClusterBank::make_new_clusters(void) {
+  MultiCluster new_clus;
+  new_clus.clus=cluster_bank;
+  new_clus.site_type.resize(new_clus.clus.get_size());
+  new_clus.func.resize(new_clus.clus.get_size());
+  Array<int> minconfig(new_clus.clus.get_size());
+  zero_array(&minconfig);
+  rMatrix3d inv_cell=!(lat.cell);
+  for (int at=0; at<new_clus.clus.get_size(); at++) {
+    new_clus.site_type(at)=lat.atom_type(which_atom(lat.atom_pos,new_clus.clus(at),inv_cell))-2;
+  }
+  LinkedList<MultiCluster> new_clus_list;
+  MultiDimIterator<Array<int> > config(minconfig,new_clus.site_type);
+  for (; config; config++) {
+    new_clus.func=config;
+    add_unique(&new_clus_list,new_clus,equivalent_by_symmetry);
+  }
+  transfer_list(&cluster_list,&new_clus_list);
+}
+
+void MultiClusterBank::operator++(int) {
+  previous_length=get_length_quick(current_cluster->clus);
+  current_cluster++;
+  current_index++;
+  if (!current_cluster && previous_length!=0) {
+    cluster_bank++;
+    make_new_clusters();
+  }
+}
+
+
diff --git a/src/clus_str_org.hh b/src/clus_str_org.hh
new file mode 100644
index 0000000..d6c364b
--- /dev/null
+++ b/src/clus_str_org.hh
@@ -0,0 +1,353 @@
+#ifndef _CLUS_STR_H_
+#define _CLUS_STR_H_
+
+#include "calccorr.h"
+#include "stringo.h"
+#include "lattype.h"
+//#include <fstream.h>
+#include "mpiinterf.h"
+
+extern Real complexity_exp;
+
+typedef Array<rVector3d> Cluster;
+typedef Array<Cluster> ArrayCluster;
+typedef Array<int> Arrayint;
+
+inline Real get_length_quick(const Array<rVector3d> &c) {
+  if (c.get_size()==0) return 0;
+  return norm(c(c.get_size()-1)-c(0));
+}
+
+class ClusterBank {
+  LinkedList<Cluster> cluster_list;
+  LinkedListIterator<Cluster> current_cluster;
+  int current_index;
+  Real previous_length;
+  AtomMultipletIterator multiplet;
+  const SpaceGroup &equivalent_by_symmetry;
+ public:
+  ClusterBank(const rMatrix3d &cell,
+              const Array<rVector3d> &atom_pos,
+              int ntuple,
+              const SpaceGroup &_equivalent_by_symmetry);
+  ClusterBank(const ClusterBank &clusterbank,int ntuple);
+  void reset(void);
+  void operator++(int);
+  int get_current_index(void) {
+    return current_index;
+  }
+  Real get_previous_length(void) {
+    return previous_length;
+  }
+  Real get_current_length(void) {
+    return get_length_quick(*current_cluster);
+  }
+  operator Cluster& (void) {
+    return *current_cluster;
+  }
+  LinkedList<Cluster>& get_cluster_list(void) {
+    return cluster_list;
+  }
+};
+
+class MultiClusterBank {
+  Structure lat;
+  ClusterBank cluster_bank;
+  LinkedList<MultiCluster> cluster_list;
+  LinkedListIterator<MultiCluster> current_cluster;
+  int current_index;
+  Real previous_length;
+  const SpaceGroup &equivalent_by_symmetry;
+
+  void make_new_clusters(void);
+ public:
+  MultiClusterBank(const Structure &_lat,
+              int ntuple,
+              const SpaceGroup &_equivalent_by_symmetry);
+  MultiClusterBank(const MultiClusterBank &clusterbank,int ntuple);
+  void reset(void);
+  void operator++(int);
+  int get_current_index(void) {
+    return current_index;
+  }
+  Real get_previous_length(void) {
+    return previous_length;
+  }
+  Real get_current_length(void) {
+    return get_length_quick(current_cluster->clus);
+  }
+  operator MultiCluster& (void) {
+    return *current_cluster;
+  }
+  MultiCluster* operator -> () {
+    return current_cluster;
+  }
+  LinkedList<MultiCluster>& get_cluster_list(void) {
+    return cluster_list;
+  }
+};
+
+template<class T>
+class StructureBank {
+  int current_index;
+  const SpaceGroup &equivalent_by_symmetry;
+  Structure basic_structure;
+  int current_volume;
+  LinkedList<T> structure_list;
+  LinkedListIterator<T> current_structure;
+  int do2D;
+  void init(void) {
+    current_volume=0;
+    current_index=0;
+
+    // special case to put pure structures first;
+    LinkedListIterator<T> insert_at(structure_list);
+    Structure blank_superstructure;
+    blank_superstructure.cell=find_symmetric_cell(basic_structure.cell);
+    find_all_atom_in_supercell(&blank_superstructure.atom_pos,
+                               &blank_superstructure.atom_type,basic_structure.atom_pos,
+                               basic_structure.atom_type,
+                               basic_structure.cell, blank_superstructure.cell);
+    Array<int> savetype=blank_superstructure.atom_type;
+    for (int t=0; t<max(savetype); t++) {
+      for (int s=0; s<blank_superstructure.atom_type.get_size(); s++) {
+	blank_superstructure.atom_type(s)=MIN(t,savetype(s)-1);
+      }
+      LinkedListIterator<T> i(structure_list);
+      for ( ; i ; i++) {
+	if (equivalent_by_symmetry(*i,blank_superstructure)) break;
+      }
+      if (!i) {
+	structure_list.add(new T(blank_superstructure),insert_at);
+	insert_at++;
+      }
+    }
+    // find_new_structures(current_volume+1);
+    reset();
+  }
+ public:
+  StructureBank(const Structure &_basic_structure, const SpaceGroup &_equivalent_by_symmetry, int _do2D=0):
+    structure_list(), current_structure(),
+    equivalent_by_symmetry(_equivalent_by_symmetry),
+    basic_structure(_basic_structure), do2D(_do2D) {init();}
+  StructureBank(const Structure &_basic_structure,
+		const Array<Arrayint> &site_type_list,
+		const SpaceGroup &_equivalent_by_symmetry, int _do2D=0):
+    structure_list(), current_structure(),
+    equivalent_by_symmetry(_equivalent_by_symmetry),
+    basic_structure(_basic_structure), do2D(_do2D) {
+      for (int i=0; i<basic_structure.atom_type.get_size(); i++) {
+        basic_structure.atom_type(i)=site_type_list(basic_structure.atom_type(i)).get_size();
+      }
+      init();
+  }
+  void set_2D_mode(int _do2D) {
+    do2D=_do2D;
+  }
+  void reset(void) {
+    current_index=0;
+    current_structure.init(structure_list);
+  }
+  void operator++(int) {
+    current_structure++;
+    current_index++;
+    if (!current_structure) {
+      while (!current_structure) find_new_structures(current_volume+1);
+    }
+    else if (current_structure->atom_pos.get_size()/basic_structure.atom_pos.get_size() > MAX(1,current_volume)) {
+      find_new_structures(current_volume+1);
+    }
+  }
+  operator T& (void) {
+    return *current_structure;
+  }
+  T& get_current_structure(void) {
+    return *current_structure;
+  }
+  LinkedList<T>& get_structure_list(void) {
+    return structure_list;
+  }
+  int get_current_index(void) {
+    return current_index;
+  }
+  int get_max_volume(void) {
+    return current_volume;
+  }
+  int end_of_this_volume(void) {
+    if (current_volume==0) {
+      find_new_structures(current_volume+1);
+    }
+    LinkedListIterator<T> tmp_structure=current_structure;
+    tmp_structure++;
+    if (!tmp_structure) return 1;
+    if (tmp_structure->atom_pos.get_size()/basic_structure.atom_pos.get_size() > current_volume) return 1;
+    return 0;
+  }
+  void find_new_structures(int new_max_volume);
+  int add_structure(const Structure &str, T **pp_str=NULL) {
+    LinkedListIterator<T> i(structure_list);
+    for ( ; i ; i++) {
+      if (equivalent_by_symmetry(*i,str)) break;
+    }
+    if (!i) {
+      LinkedListIterator<T> insert_at(structure_list);
+      while (insert_at && insert_at->atom_pos.get_size() < str.atom_pos.get_size()+1) insert_at++;
+      T *p_str=new T(str);
+      structure_list.add(p_str,insert_at);
+      if (pp_str) *pp_str=p_str;
+      return 1;
+    }
+    else {
+      if (pp_str) *pp_str=i;
+      return 0;
+    }
+  }
+};
+
+//#define OLD_STR_ALGO
+#ifdef OLD_STR_ALGO
+template<class T>
+void StructureBank<T>::find_new_structures(int new_max_volume) {
+  LinkedListIterator<T> insert_at(structure_list);
+  int nb_atom=(current_volume+1)*basic_structure.atom_pos.get_size();
+  while (insert_at && insert_at->atom_pos.get_size() <= nb_atom) insert_at++;
+
+  Array<rMatrix3d> pointgroup;
+  pointgroup_from_spacegroup(&pointgroup,equivalent_by_symmetry.point_op);
+  Array<rMatrix3d> supercell;
+  if (do2D) {
+    find_supercells_2D(&supercell, current_volume+1, new_max_volume, basic_structure.cell, pointgroup);
+  }
+  else {
+    find_supercells(&supercell, current_volume+1, new_max_volume, basic_structure.cell, pointgroup);
+  }
+  current_volume=MAX(current_volume,new_max_volume);
+  for (int c=0; c<supercell.get_size(); c++) {
+    Structure blank_superstructure;
+    blank_superstructure.cell=find_symmetric_cell(supercell(c));
+    find_all_atom_in_supercell(&blank_superstructure.atom_pos,
+			       &blank_superstructure.atom_type,basic_structure.atom_pos,
+			       basic_structure.atom_type,
+			       basic_structure.cell, blank_superstructure.cell);
+    MultiDimIterator<Arrayint> config(blank_superstructure.atom_type);
+    for (; config; config++) {
+      for (int s=0; s<((Arrayint)config).get_size(); s++) {
+        blank_superstructure.atom_type(s)=((Arrayint)config)(s);
+      }
+      LinkedListIterator<T> i(structure_list);
+      for ( ; i ; i++) {
+	if (equivalent_by_symmetry(*i,blank_superstructure)) break;
+      }
+      if (!i) {
+	structure_list.add(new T(blank_superstructure),insert_at);
+	insert_at++;
+      }
+    }
+  }
+/*
+  {
+    ofstream file("strdebug.out");
+    LinkedListIterator<T> ii(structure_list);
+    for (; ii; ii++) {
+      file << ii->cell << endl;
+      file << ii->atom_pos << endl;
+      file << ii->atom_type << endl;
+      file << "end" << endl << endl;
+    }
+  }
+*/
+}
+#else
+template<class T>
+void StructureBank<T>::find_new_structures(int new_max_volume) {
+  Array<rMatrix3d> pointgroup;
+  pointgroup_from_spacegroup(&pointgroup,equivalent_by_symmetry.point_op);
+  Array<rMatrix3d> supercell;
+  if (do2D) {
+    find_supercells_2D(&supercell, current_volume+1, new_max_volume, basic_structure.cell, pointgroup);
+  }
+  else {
+    find_supercells(&supercell, current_volume+1, new_max_volume, basic_structure.cell, pointgroup);
+  }
+  current_volume=MAX(current_volume,new_max_volume);
+  LinkedListIterator<T> insert_at(structure_list);
+  int nb_atom=current_volume*basic_structure.atom_pos.get_size();
+  while (insert_at && insert_at->atom_pos.get_size() < nb_atom) insert_at++;
+
+  Array<LinkedList<T> > partial_str_list(supercell.get_size());
+  {
+      MPISynchronizer<LinkedList<T> > sync;
+      for (int c=0; c<supercell.get_size(); c++) {
+	  if (sync.is_my_job()) {
+//cerr << "Process " << MyMPIobj.id << " is doing cell " << c << endl;
+	      supercell(c)=find_symmetric_cell(supercell(c));
+	      Structure blank_superstructure;
+	      blank_superstructure.cell=supercell(c);
+	      find_all_atom_in_supercell(&blank_superstructure.atom_pos,
+					 &blank_superstructure.atom_type,basic_structure.atom_pos,
+					 basic_structure.atom_type,
+					 basic_structure.cell, blank_superstructure.cell);
+	      MultiDimIterator<Arrayint> config(blank_superstructure.atom_type);
+	      for (; config; config++) {
+		  for (int s=0; s<((Arrayint)config).get_size(); s++) {
+		      blank_superstructure.atom_type(s)=((Arrayint)config)(s);
+		  }
+		  if (!contains_pure_translations_or_lexico_successor(blank_superstructure,basic_structure.cell)) {
+		      LinkedListIterator<T> i(partial_str_list(c));
+		      for ( ; i ; i++) {
+			  if (equivalent_by_symmetry(*i,blank_superstructure)) break;
+		      }
+		      if (!i) {
+			  partial_str_list(c) << new T(blank_superstructure);
+		      }
+		  }
+	      }
+	  
+	      LinkedListIterator<T> i(partial_str_list(c));
+	      while (i) {
+		LinkedListIterator<T> j(insert_at);
+		int found=0;
+		while (j) {
+		  if (j->atom_pos.get_size()!=i->atom_pos.get_size()) break;
+		  if (equivalent_by_symmetry(*i,*j)) {
+		    found=1;
+		    break;
+		  }
+		  j++;
+		}
+		if (found) {
+		  delete partial_str_list(c).detach(i);
+		}
+		else {
+		  i++;
+		}
+	      }
+
+	  }
+	  sync.sync(&(partial_str_list(c)));
+      }
+  }
+  
+  while (insert_at && insert_at->atom_pos.get_size() == nb_atom) insert_at++;
+  for (int c=0; c<supercell.get_size(); c++) {
+    LinkedListIterator<T> i(partial_str_list(c));
+    for ( ; i; insert_at++) {
+      structure_list.add(partial_str_list(c).detach(i),insert_at);
+    }
+  }
+/*
+  {
+    ofstream file("strdebug.out");
+    LinkedListIterator<T> ii(structure_list);
+    for (; ii; ii++) {
+      file << ii->cell << endl;
+      file << ii->atom_pos << endl;
+      file << ii->atom_type << endl;
+      file << "end" << endl << endl;
+    }
+  }
+*/
+}
+#endif
+
+#endif
diff --git a/src/clusover.c++ b/src/clusover.c++
new file mode 100644
index 0000000..43da1e4
--- /dev/null
+++ b/src/clusover.c++
@@ -0,0 +1,239 @@
+#include "vectmac.h"
+#include "arraylist.h"
+#include "integer.h"
+#include "linalg.h"
+#include <fstream.h>
+
+class AtomCluster {
+public:
+  AtomCluster(void): atom_pos(0), atom_type(0) {}
+  Array<rVector3d> atom_pos;
+  Array<int> atom_type;
+};
+
+int which_atom(const Array<rVector3d> &atom_pos, const rVector3d &pos, Real cutoff=MAXFLOAT, Real *pdist=NULL) {
+  int besti=-1;
+  Real bestd=MAXFLOAT;
+  for (int i=0; i<atom_pos.get_size(); i++) {
+    Real d=norm(atom_pos(i)-pos);
+    if (d<bestd) {
+      besti=i;
+      bestd=d;
+    }
+  }
+  if (bestd>cutoff) {besti=-1;}
+  if (pdist) {*pdist=bestd;}
+  return besti;
+}
+
+void enum_triplets(LinkedList<Array<rVector3d> > *trip_list, LinkedList<Array<Real> > *dist_list, const Array<rVector3d> &atom_pos, Real cutoff=MAXFLOAT) {
+  iVector3d i;
+  for (i(0)=0; i(0)<atom_pos.get_size(); i(0)++) {
+    for (i(1)=0; i(1)<i(0); i(1)++) {
+      for (i(2)=0; i(2)<i(1); i(2)++) {
+	Array<Real> dist(3);
+	int j;
+	for (j=0; j<3; j++) {
+	  dist(j)=norm(atom_pos(i((j+1)%3))-atom_pos(i(j)));
+	  if (dist(j)>cutoff) break;
+	}
+	rVector3d v1=atom_pos(i(1))-atom_pos(i(0));
+	v1.normalize();
+	rVector3d v2=atom_pos(i(2))-atom_pos(i(0));
+	v2.normalize();
+	if (j==3 && norm(v1^v2)>zero_tolerance) {
+	  int rot=index_max(dist);
+	  int flip=(dist((rot+1)%3)>dist((rot+2)%3) ? 1 : -1);
+	  Array<rVector3d> *ptrip=new Array<rVector3d>(3);
+	  Array<Real> *pdist=new Array<Real>(3);
+	  for (int k=0; k<3; k++) {
+	    (*ptrip)(k)=atom_pos(i( (3+rot+flip*k)%3 ));
+	    (*pdist)(k)=dist( (3+rot+flip*k)%3 );
+	  }
+	  (*dist_list) << pdist;
+	  (*trip_list) << ptrip;
+	}
+      }
+    }
+  }
+}
+
+
+
+void find_overlapping_clusters(LinkedList<Array<rVector3d> > *cluslist, const Array<rVector3d> &seed, const Array<rVector3d> &clus, Real cutoff) {
+  LinkedList<Array<int> > sitelist;
+  LinkedList<Array<rVector3d> > tripclus;
+  LinkedList<Array<Real> > distclus;
+  enum_triplets(&tripclus,&distclus, clus);
+  Real maxdistclus=0.;
+  LinkedListIterator<Array<Real> > i(distclus);
+  for (; i; i++) {
+    Real m=max(*i);
+    maxdistclus=MAX(maxdistclus,m);
+  }
+  LinkedList<Array<rVector3d> > tripseed;
+  LinkedList<Array<Real> > distseed;
+  enum_triplets(&tripseed,&distseed, seed, maxdistclus);
+
+  LinkedListIterator<Array<rVector3d> > iseed(tripseed);
+  LinkedListIterator<Array<Real> > dseed(distseed);
+  for (; iseed; iseed++, dseed++) {
+    LinkedListIterator<Array<rVector3d> > iclus(tripclus);
+    LinkedListIterator<Array<Real> > dclus(distclus);
+    for (; iclus; iclus++, dclus++) {
+      for (int flip=-1; flip<=1; flip+=2) {
+	for (int rot=0; rot<3; rot++) {
+	  int side=0;
+	  for (; side<3; side++) {
+	    if (fabs((*dseed)(side)-(*dclus)((3+flip*side+rot)%3))>cutoff*2) break;
+	  }
+	  if (side==3) {
+	    rMatrix3d matseed;
+	    rVector3d v1=(*iseed)(1)-(*iseed)(0);
+	    v1.normalize();
+	    rVector3d v2=(*iseed)(2)-(*iseed)(0);
+	    v2.normalize();
+	    rVector3d v3=v1^v2;
+	    v3.normalize();
+	    matseed.set_column(0,v1);
+	    matseed.set_column(1,v2);
+	    matseed.set_column(2,v3);
+	    rMatrix3d matclus;
+	    v1=(*iclus)((3+flip*1+rot)%3)-(*iclus)((3+flip*0+rot)%3);
+	    v1.normalize();
+	    v2=(*iclus)((3+flip*2+rot)%3)-(*iclus)((3+flip*0+rot)%3);
+	    v2.normalize();
+	    for (int mirror=-1; mirror<=1; mirror+=2) {
+	      rVector3d v3=mirror*v1^v2;
+	      v3.normalize();
+	      matclus.set_column(0,v1);
+	      matclus.set_column(1,v2);
+	      matclus.set_column(2,v3);
+	      rMatrix3d m=matseed*(!matclus);
+	      rMatrix3d mmt=m*(~m);
+	      rMatrix3d invstrain;
+	      pow(&invstrain,mmt,-0.5);
+	      rMatrix3d matrot=invstrain*m;
+	      rVector3d cmassseed=((*iseed)(0)+(*iseed)(1)+(*iseed)(2))/3;
+	      rVector3d cmassclus=((*iclus)(0)+(*iclus)(1)+(*iclus)(2))/3;
+	      rVector3d trans=cmassseed-matrot*cmassclus;
+	      Array<rVector3d> newclus(clus.get_size());
+	      Array<int> newsite(clus.get_size());
+	      int i;
+	      for (i=0; i<clus.get_size(); i++) {
+		rVector3d pos=matrot*clus(i)+trans;
+		newclus(i)=pos;
+		newsite(i)=which_atom(seed,pos,cutoff);
+		int ii;
+		for (ii=0; ii<i; ii++) {
+		  if (newsite(i)==newsite(ii)) break;
+		}
+		if (ii!=i) break;
+	      }
+	      if (i==clus.get_size()) {
+		LinkedListIterator<Array<int> > jsite(sitelist);
+		for (; jsite; jsite++) {
+		  if (newsite==(*jsite)) break;
+		}
+		if (!jsite) {
+		  (*cluslist) << new Array<rVector3d>(newclus);
+		  sitelist << new Array<int>(newsite);
+		}
+	      }
+	    }
+	  }
+	}
+      }
+    }
+  }
+}
+
+void find_periodicity(Array<rVector3d> *p_period,const AtomCluster &clus, Real cutoff) {
+  int invoidcutoff=clus.atom_pos.get_size()
+????;
+  for (int i=0; i<clus.atom_pos.get_size(); i++) {
+    for (int j=0; j<i; j++) {
+      rVector v=clus.atom_pos(j)-clus.atom_pos(i);
+      Array<int> newsite(clus.atom_pos.get_size());
+      int invoid=0;
+      int k;
+      for (k=0; k<clus.atom_pos.get_size(); k++) {
+	int l=which_atom(clus.atom_pos,clus.atom_pos(k)+v,cutoff);
+	if (l==-1) {
+	  invoid++;
+	}
+	else {
+	  if (clus.atom_type(k)!=clus.atom_type(l)) break;
+	  int kk;
+	  for (kk=0; kk<k; ii++) {
+	    if (l==newsite(kk)) break;
+	  }
+	  newsite(k)=l;
+	  if (kk!=k) break;
+	}
+      }
+      if (k==clus.atom_pos.get_size()) {
+	if (invoid<invoidcutoff) {
+	  period_list << new rVector3d(v);
+	}
+      }
+    }
+  }
+}
+
+void read_clus(Array<rVector3d> *pclus, istream &file) {
+  LinkedList<rVector3d> clus_list;
+  while (!file.eof()) {
+    rVector3d v(MAXFLOAT,MAXFLOAT,MAXFLOAT);
+    file >> v;
+    if (v(2)==MAXFLOAT) break;
+    clus_list << new rVector3d(v);
+  }
+  LinkedList_to_Array(pclus,clus_list);
+}
+
+int main(void) {
+  Real cutoff=0.2;
+  Array<rVector3d> seed;
+  ifstream seedfile("seed.in");
+  read_clus(&seed,seedfile);
+  Array<rVector3d> clusorg;
+  ifstream clusfile("clus.in");
+  read_clus(&clusorg,clusfile);
+  LinkedList<Array<rVector3d> > cluslist;
+  find_overlapping_clusters(&cluslist, seed,clusorg,cutoff);
+  LinkedListIterator<Array<rVector3d> > i(cluslist);
+  cout.setf(ios::fixed);
+  cout.precision(3);
+  int cnt=0;
+  cout << cluslist.get_size() << endl;
+  for ( ;i ;i++) {
+    Array<rVector3d> &clus=(*i);
+    int overlap=0;
+    for (int j=0; j<clus.get_size(); j++) {
+      if (which_atom(seed,clus(j),cutoff)!=-1) {overlap++;}
+    }
+    cout << overlap << endl;
+    if (overlap<clus.get_size()) {
+      ofstream file("clus.xyz");
+      file << (seed.get_size()+clus.get_size()-overlap) << endl;
+      file << "Title" << endl;
+      for (int j=0; j<seed.get_size(); j++) {
+	if (which_atom(clus,seed(j),cutoff)==-1) {
+	  file << "S " << seed(j) << endl;
+	}
+	else {
+	  file << "O " << seed(j) << endl;
+	}
+      }
+      for (int j=0; j<clus.get_size(); j++) {
+	if (which_atom(seed,clus(j),cutoff)==-1) {
+	  file << "C " << clus(j) << endl;
+	}
+      }
+      system("rasmol -xyz clus.xyz");
+      cnt++;
+      if (cnt==5) break;
+    }
+  }
+}
diff --git a/src/clusterexpand b/src/clusterexpand
new file mode 100755
index 0000000..f5f481e
--- /dev/null
+++ b/src/clusterexpand
@@ -0,0 +1,99 @@
+#!/bin/csh
+if ( $#argv == 0 || "xx$1" == "xx-h" ) then
+  echo Syntax: clusterexpand '[-e]' '[-pa]' '[-s "1,0,1, ..."]' filename
+  echo Cluster expands the quantity stored in '*/filename'
+  echo Uses the clusters in clusters.out
+  echo Outputs to filename.eci filename.ecimult
+  echo ecimult contains the eci multiplied by multiplicity
+  echo the option -e causes the structures flagged with an error file to be ignored
+  echo the option -pa indicates that the quantity is per atom already
+  echo "   so that the code must NOT divide it by the number of atoms"
+  echo the option -s lets you select which cluster to include '(1)' or exclude '(0)'
+  echo the option -g selects a generalized "(tensor)" cluster expansion
+  echo the -cv option prints the cv score.
+  exit 1
+endif
+
+set skiperror=""
+while ( $#argv != 0 )
+  set theopt=`echo $1 | sed 's/=.*//g'`
+  switch ($theopt)
+    case "-e":
+	set skiperror="-e"
+    breaksw
+    case "-pa":
+        set nodivideperatom
+    breaksw
+    case "-cv":
+        set printcv
+    breaksw
+    case "-g":
+        set usegce
+    breaksw
+    case "-s":
+	if ( "x$1" == "x$theopt" ) then
+	    set selectcol="-s=$2"
+	    shift
+	else
+	    set selectcol="$1"
+	endif
+    breaksw
+    default:
+        break
+  endsw
+  shift
+end
+
+if ( "x$2" != "x" ) then
+  echo Syntax error at: $2
+  exit 1
+endif
+
+echo -n "" >! allstr.out
+echo -n "" >! allstrname.out
+echo -n "" >! all${1}.tmp
+echo -n "" >! allnbatom.out
+foreachfile $skiperror $1 pwd >! allstrname.out
+if ( `cat allstrname.out | wc -l` == 0 ) then
+  echo No files called $1 found in subdirectories.
+  exit 1
+endif
+foreachfile $skiperror $1 'cat str.out; echo end; echo ""' >! allstr.out
+if ($?usegce) then
+  foreachfile $skiperror $1 "blanktonl < $1" | grep -v '^ *$' >! all${1}.tmp
+  set nbrep=`wc -w */$1 | head -1 | awk '{print $1}'`
+else
+  foreachfile $skiperror $1 "nltoblank < $1 ; echo ''" >! all${1}.tmp
+  set nbrep=1
+endif
+
+foreachfile $skiperror $1 'cat str.out | cellcvrt -pn' | awk '{for (i=1; i<='$nbrep'; i++) {print $1} }' >! allnbatom.out
+
+if ( $?nodivideperatom ) then
+  cp -f all${1}.tmp all${1}.out
+else
+  paste allnbatom.out all${1}.tmp | awk '{n=split($0,a); for (i=2; i<=n; i++) {printf a[i]/a[1] " ";} print "";}' >! all${1}.out
+endif
+rm -f all${1}.tmp
+
+if ($?usegce) then
+  gce -c -s=allstr.out >! allcorr.out
+else
+  corrdump -c -s=allstr.out >! allcorr.out
+endif
+if ( $?selectcol ) then
+  lsfit "$selectcol" -colin -x=allcorr.out -y=all${1}.out >! ${1}.ecimult
+  if ( $?printcv ) then
+    echo Crossvalidation score:
+    lsfit "$selectcol" -colin -x=allcorr.out -y=all${1}.out -cv
+  endif
+else
+  lsfit -colin -x=allcorr.out -y=all${1}.out >! ${1}.ecimult
+  if ( $?printcv ) then
+    echo Crossvalidation score:
+    lsfit -colin -x=allcorr.out -y=all${1}.out -cv
+  endif
+endif
+cat lat.in | cellcvrt -f | tail -n +7 | wc -l >! nbinlat.out
+getclus | awk 'BEGIN {getline < "nbinlat.out"; l=$1} {print $3/l}' >! clusmult.out
+awk 'BEGIN {while (getline < "clusmult.out") {c++; m[c]=$1;} maxc=c; c=0;} {if ($1 != "") {c++; print $1/m[c]} else {c=0; print ""}}' ${1}.ecimult >! ${1}.eci
diff --git a/src/clusterpredict b/src/clusterpredict
new file mode 100755
index 0000000..607a196
--- /dev/null
+++ b/src/clusterpredict
@@ -0,0 +1,35 @@
+#!/bin/csh
+if ( $#argv == 0 || x$1 == "x-h" ) then
+  cat - <<EOF
+Syntax: clusterpredict [-pa] file
+see clusterexpand for more info.
+This command is to be run from within a specific structure directory containing a str.out file.
+EOF
+exit 1
+endif
+
+if ( x$1 == "x-pa" ) then
+  set peratom
+  shift
+endif
+
+foreach file ( ../clusters.out ../$1.ecimult ../lat.in )
+if ( ! -e $file ) then
+  echo Cannot find $file file
+  exit 1
+endif
+
+cp -f ../clusters.out .
+corrdump -c -s=str.out -l=../lat.in | blanktonl > tmpcorr.tmp
+#paste tmpcorr.tmp ../$1.ecimult | awk 'BEGIN {s=0.;} {s+=$1*$2;} END {print s;}' > pred.tmp
+awk 'BEGIN {c=0; while (getline < "tmpcorr.tmp") {if ($1!="") {c++; corr[c]=$1;}}; i=0; s=0; } \
+{if ($1!="") {\
+  i++; s+=corr[i]*$1;\
+  if (i==c) {print s; s=0; i=0;}\
+}}' ../$1.ecimult > pred.tmp
+if ( $?peratom ) then
+  cp -f pred.tmp $1
+else
+  awk '{print '`cat str.out | cellcvrt -pn`'*$1}' pred.tmp >! $1
+endif
+rm -f clusters.out tmpcorr.tmp pred.tmp
diff --git a/src/cmpstr.c++ b/src/cmpstr.c++
new file mode 100644
index 0000000..d32c694
--- /dev/null
+++ b/src/cmpstr.c++
@@ -0,0 +1,174 @@
+#include <fstream.h>
+#include "parse.h"
+#include "getvalue.h"
+#include "version.h"
+#include "xtalutil.h"
+
+char *helpstring="Insert more help here";
+
+int equivalent_mod_cell(const rVector3d &a, const rVector3d &b, const rMatrix3d &inv_cell, Real tol) {
+  rVector3d frac_a=inv_cell*a;
+  rVector3d frac_b=inv_cell*b;
+  rVector3d delta=frac_a-frac_b;
+  for (int i=0; i<3; i++) {
+    delta(i)=cylinder_norm(delta(i));
+  }
+  return (norm(delta)<tol ? 1 : 0);
+}
+
+int which_atom(const Array<rVector3d> &atom_pos, const rVector3d &pos, const rMatrix3d &inv_cell, Real tol) {
+  for (int i=0; i<atom_pos.get_size(); i++) {
+    if (equivalent_mod_cell(atom_pos(i),pos,inv_cell,tol)) return i;
+  }
+  return -1;
+}
+
+Real angle(const rVector3d &a, const rVector3d &b) {
+  return acos(min(max(cos_angle(a,b),-1.),1.));
+}
+
+int struct_compare(Array<int> *pmatches, const Structure &str1, const Structure &str2_, Real ftol, Real vtol, Real ltol) {
+  Structure str2;
+
+  Real ratio=fabs(det(str1.cell)/det(str2_.cell));
+  int lonratio=max((int)round(ratio*(1-vtol)),1);
+  int hinratio=max((int)round(ratio*(1+vtol)),1);
+  for (int nratio=lonratio; nratio<=hinratio; nratio++) {
+    Real scale=pow(ratio/nratio,1./3.);
+    str2.cell=str2_.cell*scale;
+    str2.atom_pos.resize(str2_.atom_pos.get_size());
+    str2.atom_type=str2_.atom_type;
+    for (int at=0; at<str2_.atom_type.get_size(); at++) {
+      str2.atom_pos(at)=str2_.atom_pos(at)*scale;
+    }
+    
+    rMatrix3d istr2cell=(!str2.cell);
+    pmatches->resize(str2.atom_pos.get_size());
+    zero_array(pmatches);
+    
+    rVector3d len1;
+    for (int i=0; i<3; i++) {len1(i)=norm(str1.cell.get_column(i));}
+    LatticePointIterator lp0(str2.cell);
+    for (; norm(lp0)<=len1(0)*(1.+2.*ltol); lp0++) {
+      //          cout << "0:" << (rVector3d)lp0 << endl;
+      if (fabs(norm(lp0)-len1(0))<ltol*len1(0)) {
+	LatticePointIterator lp1(str2.cell);
+	for (; norm(lp1)<=len1(1)*(1.+2.*ltol); lp1++) {
+	  //	      cout << "1:" << (rVector3d)lp1 << endl;
+	  if (fabs(norm(lp1)-len1(1))<ltol*len1(1)) {
+	    if (fabs(angle(str1.cell.get_column(0),str1.cell.get_column(1))-angle((rVector3d)lp0,(rVector3d)lp1))<ltol) {
+	      LatticePointIterator lp2(str2.cell);
+	      for (; norm(lp2)<=len1(2)*(1.+2*ltol); lp2++) {
+		//	            cout << "2:" << (rVector3d)lp2 << endl;
+		if (fabs(norm(lp2)-len1(2))<ltol*len1(2)) {
+		  if (fabs(angle(str1.cell.get_column(1),str1.cell.get_column(2))-angle((rVector3d)lp1,(rVector3d)lp2))<ltol
+		      && fabs(angle(str1.cell.get_column(0),str1.cell.get_column(2))-angle((rVector3d)lp0,(rVector3d)lp2))<ltol
+		      && det(str1.cell)*((rVector3d)lp0*((rVector3d)lp1^(rVector3d)lp2))>0. ) {
+		    Structure rstr1;
+		    rstr1.cell.set_column(0,lp0);
+		    rstr1.cell.set_column(1,lp1);
+		    rstr1.cell.set_column(2,lp2);
+		    rstr1.atom_pos.resize(str1.atom_pos.get_size());
+		    rstr1.atom_type.resize(str1.atom_pos.get_size());
+		    rMatrix3d rot=rstr1.cell*(!str1.cell);
+		    for (int at=0; at<str1.atom_type.get_size(); at++) {
+		      rstr1.atom_pos(at)=rot*str1.atom_pos(at);
+		      rstr1.atom_type(at)=str1.atom_type(at);
+		    }
+		    for (int at2=0; at2<str2.atom_type.get_size(); at2++) {
+		      if (str2.atom_type(at2)==rstr1.atom_type(0)) {
+			zero_array(pmatches);
+			rVector3d t=str2.atom_pos(at2)-rstr1.atom_pos(0);
+			int at1;
+			for (at1=0; at1<rstr1.atom_type.get_size(); at1++) {
+			  int at=which_atom(str2.atom_pos,rstr1.atom_pos(at1)+t,istr2cell,ftol);
+			  if (at==-1) break;
+			  if (str2.atom_type(at) != rstr1.atom_type(at1)) break;
+			  (*pmatches)(at)++;
+			}
+			if (at1==rstr1.atom_type.get_size()) {
+			  int at;
+			  for (at=0; at<pmatches->get_size(); at++) {
+			    if ((*pmatches)(at)==nratio) break;
+			  }
+			  if (at<pmatches->get_size()) {
+			    return 1;
+			  }
+			}
+		      }
+		    }
+		  }
+		}
+	      }
+	    }
+	  }
+	}
+      }
+    }
+  }
+  return 0;
+}
+
+int main(int argc, char *argv[]) {
+  // parsing command line. See getvalue.hh for details;
+  char *str1filename="str1.out";
+  char *str2filename="str2.out";
+  Real ftol=1e-2;
+  Real vtol=0.25;
+  Real ltol=0.25;
+
+  int sigdig=5;
+  int dohelp=0;
+  int dummy=0;
+  AskStruct options[]={
+    {"","CoMPare STRuctures " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-s1","Input file defining the lattice (defaults: str1.out)",STRINGVAL,&str1filename},
+    {"-s2","Input file defining the structure (default: str2.out)",STRINGVAL,&str2filename},
+    {"-ft","Fractional Tolerance",REALVAL,&ftol},
+    {"-vt","Volume Tolerance",REALVAL,&vtol},
+    {"-lt","Length Tolerance",REALVAL,&ltol},
+    {"-sig","Number of significant digits printed (default: 5)",INTVAL,&sigdig},
+    {"-h","Display more help",BOOLVAL,&dohelp},
+    {"-d","Use all default values",BOOLVAL,&dummy}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+
+  cout.setf(ios::fixed);
+  cout.precision(sigdig);
+
+  Array<AutoString> label;
+  Structure str1;
+  {
+    Array<Arrayint> labellookup;
+    rMatrix3d axes;
+    ifstream latfile(str1filename);
+    if (!latfile) ERRORQUIT("Unable to open lattice file");
+    parse_lattice_file(&str1.cell, &str1.atom_pos, &str1.atom_type, &labellookup, &label, latfile, &axes);
+    wrap_inside_cell(&str1.atom_pos,str1.atom_pos,str1.cell);
+    for (int at=0; at<str1.atom_type.get_size(); at++) {
+      str1.atom_type(at)=labellookup(str1.atom_type(at))(0);
+    }
+  }
+
+  Structure str2;
+  {
+    ifstream strfile(str2filename);
+    if (!strfile) ERRORQUIT("Unable to open structure file");
+    parse_structure_file(&str2.cell, &str2.atom_pos, &str2.atom_type, label, strfile, NULL);
+    wrap_inside_cell(&str2.atom_pos,str2.atom_pos,str2.cell);
+  }
+  Array<int> matches;
+  if (struct_compare(&matches,str1,str2,ftol,vtol,ltol)) {
+    cout << matches << endl << str1.atom_type.get_size() << endl << str2.atom_type.get_size() << endl;
+  }
+  else {
+    cout << "No_match" << endl;
+  }
+}
diff --git a/src/cna.c++ b/src/cna.c++
new file mode 100644
index 0000000..dc13ef0
--- /dev/null
+++ b/src/cna.c++
@@ -0,0 +1,267 @@
+#include <fstream.h>
+#include "xtalutil.h"
+#include "parse.h"
+#include "getvalue.h"
+
+int find_shell(const Array<Real> &cutoff, Real r) {
+  for (int s=0; s<cutoff.get_size(); s++) {
+    if (cutoff(s)>r) return s;
+  }
+  return cutoff.get_size();
+}
+
+class FindSpan {
+  rVector3d threshold;
+  rMatrix3d icell;
+public:
+  FindSpan(const rMatrix3d &cell, Real rmax): threshold(), icell() {
+    icell=!cell;
+    rMatrix3d rcell=~icell;
+    for (int i=0; i<3; i++) {
+      threshold(i)=rmax*norm(rcell.get_column(i))+zero_tolerance;
+    }
+  }
+  void get_span(iVector3d *pminc, iVector3d *pmaxc, const rVector3d pos) {
+    rVector3d f=icell*pos;
+    for (int i=0; i<3; i++) {
+      (*pminc)(i)=min((int)(floor(f(i)-threshold(i))),0);
+      (*pmaxc)(i)=max((int)(floor(f(i)+threshold(i))),0);
+    }
+  }
+};
+
+class AtomAndType {
+public:
+  rVector3d pos;
+  int type;
+  int index;
+  AtomAndType(void): pos() {}
+  AtomAndType(const AtomAndType &a): pos(a.pos), type(a.type), index(a.index) {}
+  AtomAndType(const rVector3d &_pos, int _type, int _index): pos(_pos), type(_type), index(_index) {}
+};
+
+void calc_pair_corr(Array<Real> *pcorr, const Structure &str, Real rmax) {
+  Real nb=(Real)(pcorr->get_size()-1)-zero_tolerance;
+  FindSpan find_span(str.cell,rmax);
+  for (int i=0; i<str.atom_pos.get_size(); i++) {
+    iVector3d minc,maxc;
+    find_span.get_span(&minc,&maxc,str.atom_pos(i));
+    MultiDimIterator<iVector3d> c(minc,maxc);
+    for (; c; c++) {
+      for (int j=0; j<str.atom_pos.get_size(); j++) {
+	rVector3d x=str.atom_pos(j)+str.cell*to_real((iVector3d &)c);
+	Real r=norm(x-str.atom_pos(i));
+	if (r>zero_tolerance && r<=rmax) {
+	  int b=(int)(r*nb/rmax);
+	  (*pcorr)(b)+=1./sqr(r);
+	}
+      }
+    }      
+  }
+}
+
+void smooth_pair_corr(Array<Real> *psmocorr, const Array<Real> &corr, Real width) {
+  Real h=2.*width;
+  Real k=1./sqrt(2.*M_PI)/width;
+  psmocorr->resize(corr.get_size());
+  zero_array(psmocorr);
+  for (int i=0; i<corr.get_size(); i++) {
+    for (int j=0; j<corr.get_size(); j++) {
+      (*psmocorr)(i)+=corr(j)*k*exp(-(Real)sqr(i-j)/h);
+    }
+  }
+}
+
+void find_valleys(Array<Real> *pcutoff, const Array<Real> &corr) {
+  LinkedList<Real> cutofflist;
+  for (int i=1; i<corr.get_size()-1; i++) {
+    if (corr(i-1)>corr(i) && corr(i+1)>corr(i)) {
+      cutofflist << new Real((Real)i);
+    }
+  }
+  LinkedList_to_Array(pcutoff,cutofflist);
+}
+
+int array_order(const Array<int> &a, const Array<int> &b, int start) {
+  for (int i=start; i<a.get_size(); i++) {
+    if (a(i)<b(i)) return -1;
+    if (a(i)>b(i)) return 1;
+  }
+  return 0;
+}
+
+void common_neighbor_analysis(LinkedList<Array<int> > *pall_common_neighbor, const Structure &str, const Array<Real> &cutoff, int shell, int cshell) {
+  Array<LinkedList<AtomAndType> > neighbor_list(str.atom_pos.get_size());
+  Real rmax=cutoff(shell);
+  FindSpan find_span(str.cell,rmax);
+  for (int i=0; i<str.atom_pos.get_size(); i++) {
+    //cerr << str.atom_pos(i) << endl;    
+    iVector3d minc,maxc;
+    find_span.get_span(&minc,&maxc,str.atom_pos(i));
+    MultiDimIterator<iVector3d> c(minc,maxc);
+    for (; c; c++) {
+      for (int j=0; j<str.atom_pos.get_size(); j++) {
+	rVector3d x=str.atom_pos(j)+str.cell*to_real((iVector3d &)c);
+	Real r=norm(x-str.atom_pos(i));
+	if (r>zero_tolerance && r<=rmax) {
+	  neighbor_list(i) << new AtomAndType(x,str.atom_type(j),j);
+	  //cerr << "    " << x << endl;
+	}
+      }
+    }      
+  }
+  Array<int> done(str.atom_pos.get_size());
+  zero_array(&done);
+  for (int i=0; i<str.atom_pos.get_size(); i++) {
+    done(i)=1;
+    LinkedListIterator<AtomAndType> rj(neighbor_list(i));
+    for (; rj; rj++) {
+      if (!done(rj->index)) {
+	LinkedList<AtomAndType> common_neighbor;
+	common_neighbor << new AtomAndType(str.atom_pos(i),str.atom_type(i),i);
+	//cerr << str.atom_pos(i) << endl;
+	common_neighbor << new AtomAndType(*rj);
+	//cerr << rj->pos << endl;
+	Real crmax=cutoff(cshell);
+	LinkedListIterator<AtomAndType> rk(neighbor_list(i));
+	for (; rk; rk++) {
+	  if (norm(rk->pos - str.atom_pos(i))<=crmax) {
+	    Real d=norm(rk->pos - rj->pos);
+	    if ( d>zero_tolerance && d<=crmax) {
+	      common_neighbor << new AtomAndType(*rk);
+	      //cerr << "  " << rk->pos << endl;	  
+	    }
+	  }
+	}
+	Array<AtomAndType> cn;
+	LinkedList_to_Array(&cn,common_neighbor);
+	Array<int> cn_code(1+2+2+cutoff.get_size()+1);
+	zero_array(&cn_code);
+	cn_code(0)=1;
+	cn_code(1)=find_shell(cutoff,norm(cn(0).pos-cn(1).pos))+1;
+	cn_code(2)=cn.get_size()-2;
+	for (int a=2; a<cn.get_size(); a++) {
+	  for (int b=a+1; b<cn.get_size(); b++) {
+	    int s=find_shell(cutoff,norm(cn(a).pos-cn(b).pos));
+	    cn_code(3+s)--;
+	  }
+	}
+	int k=3+cutoff.get_size()+1;
+	cn_code(k)=str.atom_type(i);
+	cn_code(k+1)=rj->type;
+	if (cn_code(k)<cn_code(k+1)) { swap(&(cn_code(k)),&(cn_code(k+1)));}
+	LinkedListIterator<Array<int> > icn(*pall_common_neighbor);
+	for (; icn; icn++) {
+	  if (array_order(*icn,cn_code,1)!=-1) break;
+	}
+	if (!icn) {
+	  pall_common_neighbor->add(new Array<int>(cn_code),icn);
+	} else {
+	  if (array_order(*icn,cn_code,1)==0) {
+	    (*icn)(0)++;
+	  }
+	  else {
+	    pall_common_neighbor->add(new Array<int>(cn_code),icn);
+	  }
+	}
+      }
+    }
+  }
+}
+
+int main(int argc, char *argv[]) {
+  Real rmax=0.;
+  int n_bin=500;
+  Real width=0.5;
+  int shell=1;
+  int cshell=1;
+  AskStruct options[]={
+    {"","Common Neighbor Analysis code, by Axel van de Walle",TITLEVAL,NULL},
+    {"","  First run with -r option, copy shells.out to shells.in and then run with -s",TITLEVAL,NULL},
+    {"-r","Maximum radius for calculating pair correlations",REALVAL,&rmax},
+    {"-w","Width for smoothing pair correlation",REALVAL,&width},
+    {"-s","Maximum shell for neighbor",INTVAL,&shell},
+    {"-cs","Maximum shell for Common Neighbor Analysis",INTVAL,&cshell}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (shell<cshell) ERRORQUIT("Error: must have s>=cs");
+  if (rmax>0.) {
+    Array<Array<int> > site_type_list;
+    Array<AutoString> atom_label;
+    istream &infile=cin;
+    Array<Real> corr(n_bin);
+    zero_array(&corr);
+    while (!infile.eof()) {
+      Structure str;
+      parse_lattice_file(&(str.cell), &(str.atom_pos), &(str.atom_type), &site_type_list, &atom_label, infile);
+      wrap_inside_cell(&(str.atom_pos), str.atom_pos, str.cell);
+      fix_atom_type(&str, site_type_list);
+      calc_pair_corr(&corr, str, rmax);
+      skip_to_next_structure(infile);
+    }
+    Array<Real> smocorr;
+    Real dr=rmax/((Real)n_bin-1.);
+    smooth_pair_corr(&smocorr, corr, width/dr);
+    {
+      ofstream file("pc.out");
+      for (int i=0; i<smocorr.get_size(); i++) {
+	file << ((Real)i)*dr << " " << smocorr(i) << endl;
+      }
+    }
+    Array<Real> cutoff;
+    find_valleys(&cutoff, smocorr);
+    {
+      ofstream file("shells.out");
+      for (int i=0; i<cutoff.get_size(); i++) {
+	file << cutoff(i)*dr << endl;
+      }
+      file << rmax << endl;
+    }
+  }
+  else {
+    shell--;
+    cshell--;
+    Array<Real> cutoff;
+    {
+      ifstream file("shells.in");
+      if (!file) ERRORQUIT("Unable to open shells.in");
+      LinkedList<Real> cutofflist;
+      while (!file.eof()) {
+	Real c;
+	file >> c;
+	cutofflist << new Real(c);
+	skip_delim(file);
+      }
+      LinkedList_to_Array(&cutoff,cutofflist);
+    }
+    Array<Array<int> > site_type_list;
+    Array<AutoString> atom_label;
+    LinkedList<Array<int> > all_common_neighbor;
+    istream &infile=cin;
+    while (!infile.eof()) {
+      Structure str;
+      parse_lattice_file(&(str.cell), &(str.atom_pos), &(str.atom_type), &site_type_list, &atom_label, infile);
+      wrap_inside_cell(&(str.atom_pos), str.atom_pos, str.cell);
+      fix_atom_type(&str, site_type_list);
+      common_neighbor_analysis(&all_common_neighbor, str, cutoff, shell, cshell);
+      skip_to_next_structure(infile);
+    }
+    Real total=0;
+    LinkedListIterator<Array<int> > icn(all_common_neighbor);
+    for (; icn; icn++) {
+      total+=(Real)(*icn)(0);
+    }
+    icn.init(all_common_neighbor);
+    for (; icn; icn++) {
+      int i;
+      for (i=1; i<icn->get_size()-2; i++) {
+	cout << resetiosflags(ios::fixed) << fabs((*icn)(i)) << " ";
+      }
+      cout << atom_label((*icn)(i)) << " " << atom_label((*icn)(i+1)) << " ";
+      cout << setiosflags(ios::fixed) << setprecision(6) << (Real)((*icn)(0))/total << endl;
+    }
+  }
+}
diff --git a/src/corrHALF.c++ b/src/corrHALF.c++
new file mode 100644
index 0000000..3f73af1
--- /dev/null
+++ b/src/corrHALF.c++
@@ -0,0 +1,34 @@
+#include "calccorr.h"
+
+// This is a skeleton to show how to include user-defined cluster functions;
+// look for XXXX and replace it by the (internal) name of this cluster function type;
+// look for xxxx abd replace it by the user-visible name of this cluster function type (it will be invoked by the -crf=xxxx option);
+// look for myexpression and replace it by your own definition of the cluster functions;
+// save this file under a new name, say corrXXXX.c++ ;
+// add corrXXXX.o to the makefile on the line PLUGINCORR ;
+// type "make";
+
+class HALFCorrFuncTable: public CorrFuncTable {
+ public:
+  HALFCorrFuncTable(): CorrFuncTable() {}
+  void init(int comp) {
+    Array<Array<Array<Real> > > &table=*this;
+    table.resize(comp-1);
+    for (int m=2; m<=comp; m++) {
+      table(m-2).resize(m-1);
+      for (int t=0; t<m-1; t++) {
+	table(m-2)(t).resize(m);
+      }
+      for (int s=0; s<m; s++) {
+        for (int t=1; t<=(m/2); t++) {
+	  table(m-2)(2*t-2)(s)=double(s)/double((m-1));//-cos(2*M_PI*s*t/m);
+        }
+        for (int t=1; t<=((m+1)/2-1); t++) {
+	  table(m-2)(2*t-1)(s)=sin((s%2)*M_PI/2)+(ipow((Real)(s-1),s))*s/(2*(m-1));//-sin(2*M_PI*s*t/m);
+        }
+      }
+    }
+  }
+};
+
+SpecificPlugIn<CorrFuncTable,HALFCorrFuncTable> HALFCorrFuncPlugIn("half");
diff --git a/src/corrdump.c++ b/src/corrdump.c++
new file mode 100644
index 0000000..f8a1ee7
--- /dev/null
+++ b/src/corrdump.c++
@@ -0,0 +1,486 @@
+#include <fstream.h>
+#include "parse.h"
+#include "clus_str.h"
+#include "getvalue.h"
+#include "ctype.h"
+#include "version.h"
+#include "plugin.h"
+
+#define MAXMULTIPLET 6
+
+extern char *helpstring;
+
+int main(int argc, char *argv[]) {
+  char *delim="\t";
+  int dohelp=0;
+  Array<Real> maxd(MAXMULTIPLET+1);
+  zero_array(&maxd);
+  char *latticefilename="lat.in";
+  int readocc=0;
+  char *strfilename="str.out";
+  char *clusterfilename="clusters.out";
+  char *dilutefilename="";
+  int doconc=0;
+  int doconcmat=0;
+  int fastalgo=0;
+  int skiprel=0;
+  int dosym=0;
+  int doclus=0;
+  int doclusatom=0;
+  int readclusters=0;
+  int sigdig=5;
+  int noempty=0;
+  int nopoint=0;
+  int noclus=0;
+  int rndcorr=0;
+  char *writeunrel="";
+  char *ecifile="";
+  int multincl=0;
+  char *corrfunc_label="trigo";
+  int printnum=0;
+  AskStruct options[]={
+    {"","CORRelation DUMPer " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-h","Display more help",BOOLVAL,&dohelp},
+    {"-2","Maximum distance between two points within a pair",REALVAL,&maxd(2)},
+    {"-3","Maximum distance between two points within a triplet",REALVAL,&maxd(3)},
+    {"-4","Maximum distance between two points within a quadruplet",REALVAL,&maxd(4)},
+    {"-5","Maximum distance between two points within a quintuplet",REALVAL,&maxd(5)},
+    {"-6","Maximum distance between two points within a sextuplet",REALVAL,&maxd(6)},
+    {"-l","Input file defining the lattice   (default: lat.in)",STRINGVAL,&latticefilename},
+    {"-s","Input file defining the structure (default: str.out)",STRINGVAL,&strfilename},
+    {"-pc","Print composition only",BOOLVAL,&doconc},
+    {"-pcm","Print composition matrix only",BOOLVAL,&doconcmat},
+    {"-fast","Use fast algo to calculate correlations of 'simple' supercells",BOOLVAL,&fastalgo},
+    {"-skipr","Skip algorithm robust to relaxations",BOOLVAL,&skiprel},
+    {"-sym","Just find space group",BOOLVAL,&dosym},
+    {"-clus","Just find clusters",BOOLVAL,&doclus},
+    {"-c","Read cluster file instead of writing it",BOOLVAL,&readclusters},
+    {"-cf","File name of the cluster file (default: clusters.out)",STRINGVAL,&clusterfilename},
+    {"-z","Tolerance for finding symmetry operations (default: 1e-3)",REALVAL,&zero_tolerance},
+    {"-sig","Number of significant digits printed (default: 5)",INTVAL,&sigdig},
+    {"-noe","Do not include empty cluster",BOOLVAL,&noempty},
+    {"-nop","Do not include point cluster(s)",BOOLVAL,&nopoint},
+    {"-noc","Do not include any cluster(s)",BOOLVAL,&noclus},
+    {"-eca","Calculate Energy of Clusters of Atoms",BOOLVAL,&doclusatom},
+    {"-wu","Write Unrelaxed structure into specified file",STRINGVAL,&writeunrel},
+    {"-rnd","Print correlation of the random state of the same composition as the input structure",BOOLVAL,&rndcorr},
+    {"-eci","Predict quantity using ECI in specified file",STRINGVAL,&ecifile},
+    {"-mi","Multiplicities are already included in ECI file",BOOLVAL,&multincl},
+//    {"-dil","Input file defining the dilute sites",STRINGVAL,&dilutefilename},
+    {"-crf","Select correlation functions (default: trigo)",STRINGVAL,&corrfunc_label},
+    {"-nb","Print structure number",BOOLVAL,&printnum},
+    {"-ro","Read lattice file containing occupation variables (this code does not make use of them)",BOOLVAL,&readocc}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+  Structure lattice;
+  Array<Arrayint> labellookup;
+  Array<AutoString> label;
+  rMatrix3d axes;
+  {
+    ifstream latticefile(latticefilename);
+    if (!latticefile) ERRORQUIT("Unable to open lattice file");
+    if (readocc) {
+      Array<Array<Real> > occ;
+      parse_rndstr_file(&lattice.cell, &lattice.atom_pos, &lattice.atom_type, &occ, &labellookup, &label, latticefile, &axes);
+    }
+    else {
+      parse_lattice_file(&lattice.cell, &lattice.atom_pos, &lattice.atom_type, &labellookup, &label, latticefile, &axes);
+    }
+    wrap_inside_cell(&lattice.atom_pos,lattice.atom_pos,lattice.cell);
+  }
+  SpaceGroup spacegroup;
+  spacegroup.cell=lattice.cell;
+  find_spacegroup(&spacegroup.point_op,&spacegroup.trans,lattice.cell,lattice.atom_pos,lattice.atom_type);
+  if (contains_pure_translations(spacegroup.point_op,spacegroup.trans)) {
+    cerr << "Warning: unit cell is not primitive." << endl;
+  }
+  {
+    ofstream symfile("sym.out");
+    symfile.setf(ios::fixed);
+    symfile.precision(sigdig);
+    symfile << spacegroup.point_op.get_size() << endl;
+    for (int i=0; i<spacegroup.point_op.get_size(); i++) {
+      symfile << ((!axes)*(spacegroup.point_op(i))*axes) << endl;
+      symfile << ((!axes)*(spacegroup.trans(i))) << endl;
+      symfile << endl;
+    }
+  }
+  if (dosym) return 0;
+  int nbsite=0;
+  for (nbsite=0; nbsite<lattice.atom_pos.get_size(); nbsite++) {
+    if (labellookup(lattice.atom_type(nbsite)).get_size()==1) break;
+  }
+  if (nbsite==0 && strlen(dilutefilename)==0) ERRORQUIT("Need at least one site with multiple species in lattice file.");
+  Structure lattice_only;
+  lattice_only.cell=lattice.cell;
+  lattice_only.atom_pos.resize(nbsite);
+  lattice_only.atom_type.resize(nbsite);
+  for (int i=0; i<lattice_only.atom_pos.get_size(); i++) {
+    lattice_only.atom_pos(i) =lattice.atom_pos(i);
+    lattice_only.atom_type(i)=lattice.atom_type(i);
+  }
+  Structure lat_func=lattice_only;
+  for (int at=0; at<lat_func.atom_type.get_size(); at++) {
+    lat_func.atom_type(at)=labellookup(lat_func.atom_type(at)).get_size();
+  }
+  if (strlen(dilutefilename)>0) {
+    LinkedList<Array<rVector3d> > dil_list;
+    rMatrix3d icell=!lat_func.cell;
+    Array<int> done(lat_func.atom_pos.get_size());
+    zero_array(&done);
+    ifstream dilfile(dilutefilename);
+    if (!dilfile) ERRORQUIT("Unable to open dilute sites file.");
+    while (!dilfile.eof()) {
+      AutoString tmp;
+      get_string(&tmp,dilfile,"\n");
+      if (dilfile.eof()) break;
+      ifstream line(tmp);
+      rVector3d pos;
+      line >> pos;
+      for (int op=0; op<spacegroup.point_op.get_size(); op++) {
+	rVector3d tpos=spacegroup.point_op(op)*pos+spacegroup.trans(op);
+	int at=which_atom(lat_func.atom_pos,tpos,icell);
+	if (!done(at)) {
+	  lat_func.atom_type(at)++;
+	  done(at)=1;
+	}
+      }
+    }
+  }
+
+  if (noclus) {
+    noempty=1;
+    nopoint=1;
+    maxd(2)=zero_tolerance;
+  }
+  LinkedList<MultiCluster> clusterlist;
+  if (doconc || doconcmat) {
+    ofstream file("atoms.out");
+    for (int i=0; i<label.get_size(); i++) {
+      file << label(i) << endl;
+    }
+  }
+  if ((!doconc && !doconcmat) || strlen(ecifile)>0) {
+    if (!readclusters && !noclus) {
+      int maxp=MAXMULTIPLET;
+      while (maxd(maxp)==0 && maxp>0) maxp--;
+      if (maxp==0) ERRORQUIT("Specify -2=range -3=range etc.");
+      Array<MultiClusterBank *> pclusterbanks(maxp+1);
+      Array<int> nbcluster(maxp+1);
+      pclusterbanks(1)=new MultiClusterBank(lat_func,1,spacegroup);
+      nbcluster(1)=pclusterbanks(1)->get_cluster_list().get_size();
+      for (int m=2; m<=maxp; m++) {
+	pclusterbanks(m)=new MultiClusterBank(lat_func,m,spacegroup);
+	if (maxd(m)>0) {
+	  while (get_length_quick((*pclusterbanks(m))->clus)<maxd(m)+zero_tolerance) (*pclusterbanks(m))++;
+	}
+	nbcluster(m)=pclusterbanks(m)->get_current_index();
+      }
+      if (! noempty) clusterlist << new MultiCluster(0);
+      for (int m=(nopoint ? 2 : 1); m<=maxp; m++) {
+	pclusterbanks(m)->reset();
+	for (int c=0; c<nbcluster(m); c++) {
+	  clusterlist << new MultiCluster(*pclusterbanks(m));
+	  (*pclusterbanks(m))++;
+	}
+	delete pclusterbanks(m);
+      }
+      {
+	ofstream clusterfile(clusterfilename);
+	clusterfile.setf(ios::fixed);
+	clusterfile.precision(sigdig);
+	LinkedListIterator<MultiCluster> icluster(clusterlist);
+	for ( ; icluster; icluster++) {
+	  int mult=calc_multiplicity(*icluster, spacegroup.cell, spacegroup.point_op, spacegroup.trans);
+	  clusterfile << mult << endl;
+	  clusterfile << get_length_quick(icluster->clus) << endl;
+	  clusterfile << icluster->clus.get_size() << endl;
+	  for (int i=0; i<icluster->clus.get_size(); i++) {
+	    clusterfile << ((!axes)*(icluster->clus(i))) << " " << icluster->site_type(i) << " " << icluster->func(i) <<  endl;
+	  }
+	  clusterfile << endl;
+	}
+      }
+    }
+    else {
+      ifstream clusterfile(clusterfilename);
+      if (!clusterfile) ERRORQUIT("Unable to open cluster file");
+      read_clusters_and_eci(&clusterlist,NULL,clusterfile,clusterfile,axes);
+    }
+    if (doclus) return 0;
+  }
+  if (strlen(dilutefilename)>0) return 0;
+
+  LinkedList<Array<MultiCluster> > eq_clusterlist;
+  LinkedListIterator<MultiCluster> icluster(clusterlist);
+  for ( ; icluster; icluster++) {
+    Array<MultiCluster> *pmulticlus=new Array<MultiCluster>;
+    find_equivalent_clusters(pmulticlus, *icluster, spacegroup.cell, spacegroup.point_op, spacegroup.trans);
+    eq_clusterlist << pmulticlus;
+  }
+  
+  // initialize a table of correlation functions;
+  if (!check_plug_in(CorrFuncTable(),corrfunc_label)) {
+    ERRORQUIT("Aborting");
+  }
+  CorrFuncTable *pcorrfunc=GenericPlugIn<CorrFuncTable>::create(corrfunc_label);
+  // pcorrfunc->init(max(lat_func.atom_type));
+  pcorrfunc->init_from_site_type_list(labellookup);
+
+  if (doconcmat) {
+    Array2d<Real> corr_to_fullconc; // converts correlation to redundant concentration;
+    Array2d<Real> corr_to_conc; // converts correlation to non redundant concentration;
+    Array2d<Real> conc_to_fullconc; // converts nonredundant concentration to full redundant concentration;
+    Array<Real> conc_to_fullconc_c; // constant terms of previous matrix;
+    calc_corr_to_conc(&corr_to_fullconc,lattice,labellookup,spacegroup,*pcorrfunc);
+    extract_nonredundant(&corr_to_conc,&conc_to_fullconc,&conc_to_fullconc_c, corr_to_fullconc);
+    cout.setf(ios::fixed);
+    cout.precision(sigdig);
+    cout << "corr_to_fullconc" << endl;
+    cout << corr_to_fullconc << endl;
+    cout << "corr_to_conc" << endl;
+    cout << corr_to_conc << endl;
+    cout << "conc_to_fullconc" << endl;
+    cout << conc_to_fullconc << endl;
+    cout << "conc_to_fullconc_c" << endl;
+    cout << conc_to_fullconc_c << endl;
+    return 0;
+  }
+
+  Array<Real> eci;
+  if (strlen(ecifile)>0) {
+    ifstream file(ecifile);
+    if (!file) ERRORQUIT("Unable to open ECI file.");
+    LinkedList<Real> ecilist;
+    while (skip_delim(file)) {
+      Real e;
+      file >> e;
+      ecilist << new Real(e);
+    }
+    LinkedList_to_Array(&eci,ecilist);
+    if (clusterlist.get_size()!=eci.get_size()) ERRORQUIT("Number of ECI does not match number of clusters."); 
+  }
+
+  if (doclusatom) {
+    rMatrix3d icell=!lattice_only.cell;
+    if (strlen(ecifile)==0) {ERRORQUIT("Please specify -eci=[ecifile].");}
+    Cluster lastclus;
+    LinkedListIterator<MultiCluster> icluster(clusterlist);
+    for (; icluster; icluster++) {
+      if (icluster->clus.get_size()>0 && !spacegroup(icluster->clus,lastclus)) {
+	Array<int> nb_species(icluster->clus.get_size());
+	for (int j=0; j<nb_species.get_size(); j++) {
+	  nb_species(j)=icluster->site_type(j)+2;
+	}
+	MultiDimIterator<Array<int> > occ(nb_species);
+	for (; occ; occ++) {
+	  Real energy=0.;
+	  LinkedListIterator<Array<MultiCluster> > ipcluster(eq_clusterlist);
+	  for (int ieci=0; ipcluster; ieci++, ipcluster++) {
+	    Real corr=calc_correlation_atomcluster(icluster->clus,occ,*ipcluster,spacegroup.cell,*pcorrfunc);
+	    if ((*ipcluster)(0).clus.get_size()==0) {
+	      corr*=(Real)(icluster->clus.get_size())/(Real)(lattice_only.atom_pos.get_size());
+	    }
+	    energy+=corr*eci(ieci);
+	  }
+	  // cout << icluster->clus << endl << (Array<int> &)occ << endl << energy << endl;
+	  Array<int> &aocc=(Array<int> &)occ;
+	  for (int i=0; i<aocc.get_size(); i++) {
+	    if (i!=0) {cout << "-";}
+	    cout << label(labellookup(which_atom(lattice_only.atom_pos,icluster->clus(i),icell))(aocc(i)));
+	  }
+	  cout << " " << get_length_quick(icluster->clus) << " " << energy << endl;
+	}
+      }
+      lastclus=icluster->clus;
+    }
+    exit(0);
+  }
+
+
+  Structure str;
+  ifstream strfile(strfilename);
+  if (!strfile) ERRORQUIT("Unable to open structure file");
+  int strnum=1;
+  while (!strfile.eof()) {
+    parse_structure_file(&str.cell,&str.atom_pos,&str.atom_type,label,strfile);
+    skip_to_next_structure(strfile);
+    wrap_inside_cell(&str.atom_pos,str.atom_pos,str.cell);
+
+    ofstream logfile("corrdump.log");
+    logfile.setf(ios::fixed);
+    logfile.precision(sigdig);
+    rMatrix3d supercell=(!lattice.cell)*str.cell;
+    rMatrix3d rounded_supercell=to_real(to_int(supercell));
+    rMatrix3d transfo=lattice.cell*rounded_supercell*(!str.cell);
+    logfile << "strain=" << endl << (FixedMatrix<Real,3> &)transfo << endl;
+    str.cell=transfo*str.cell;
+    for (int i=0; i<str.atom_pos.get_size(); i++) {
+      str.atom_pos(i)=transfo*str.atom_pos(i);
+    }
+
+    Structure ideal_str;
+    if (skiprel) {
+      ideal_str=str;
+      fix_atom_type(&ideal_str, lattice,labellookup,0);
+    }
+    else {
+      ideal_str.cell=str.cell;
+      find_all_atom_in_supercell(&ideal_str.atom_pos,&ideal_str.atom_type, lattice_only.atom_pos,lattice_only.atom_type,lattice_only.cell, ideal_str.cell);
+      
+      Array<int> spin(ideal_str.atom_type.get_size());
+      zero_array(&spin);
+      
+      for (int i=0; i<str.atom_pos.get_size(); i++) {
+	Real min_d=MAXFLOAT;
+	int best_j,best_k;
+	for (int j=0; j<str.atom_pos.get_size(); j++) {
+	  for (int k=0; k<ideal_str.atom_pos.get_size(); k++) {
+	    if (str.atom_type(j)!=-1 && ideal_str.atom_type(k)!=-1) {
+	      if (is_in_array(labellookup(ideal_str.atom_type(k)),str.atom_type(j))) {
+		rVector3d v=ideal_str.atom_pos(k)-str.atom_pos(j);
+		v=ideal_str.cell*cylinder((!ideal_str.cell)*v);
+		Real d=norm(v);
+		if (d<min_d) {
+		  best_j=j;
+		  best_k=k;
+		  min_d=d;
+		}
+	      }
+	    }
+	  }
+	}
+	if (min_d!=MAXFLOAT) {
+	  logfile << label(str.atom_type(best_j)) << " atom at " << ((!axes)*(str.atom_pos(best_j))) << " mapped onto lattice site at " << ((!axes)*(ideal_str.atom_pos(best_k))) << " distance= " << min_d << endl;
+	  spin(best_k)=index_in_array(labellookup(ideal_str.atom_type(best_k)),str.atom_type(best_j));
+	  str.atom_type(best_j)=-1;
+	  ideal_str.atom_type(best_k)=-1;
+	}
+      }
+      int vac;
+      for (vac=0; vac<label.get_size(); vac++) {
+	if (strcmp(label(vac),"Vac")==0) break;
+	if (strcmp(label(vac),"Va")==0) break;
+      }
+      for (int k=0; k<ideal_str.atom_pos.get_size(); k++) {
+	if (ideal_str.atom_type(k)!=-1) {
+	  if (!is_in_array(labellookup(ideal_str.atom_type(k)),vac)) ERRORQUIT("Unexpected vacancy");
+	  spin(k)=index_in_array(labellookup(ideal_str.atom_type(k)),vac);
+	  logfile << "Vacancy at " << ((!axes)*(ideal_str.atom_pos(k))) << endl;
+	}
+      }
+      ideal_str.atom_type=spin;
+      for (int i=0; i<str.atom_type.get_size(); i++) {
+	if (str.atom_type(i)!=-1) {
+	  logfile << label(str.atom_type(i)) << " atom ignored at " << ((!axes)*(str.atom_pos(i))) << endl;
+	}
+      }
+    }
+    if (strlen(writeunrel)>0) {
+      ofstream file(writeunrel);
+      if (!file) {ERRORQUIT("Unable to write unrelaxed structure");}
+      Structure full_ideal_str;
+      full_ideal_str.cell=ideal_str.cell;
+      find_all_atom_in_supercell(&full_ideal_str.atom_pos,&full_ideal_str.atom_type, lattice.atom_pos,lattice.atom_type,lattice.cell, full_ideal_str.cell);
+      int at0=0;
+      for (int at=0; at<full_ideal_str.atom_type.get_size(); at++) {
+	if (labellookup(full_ideal_str.atom_type(at)).get_size()>1) {
+	  if (norm(full_ideal_str.atom_pos(at)-ideal_str.atom_pos(at0))>zero_tolerance) {ERRORQUIT("Position mismatch in write unrelaxed feature");}
+	  full_ideal_str.atom_type(at)=ideal_str.atom_type(at0);
+	  at0++;
+	}
+	else {
+	  full_ideal_str.atom_type(at)=0;
+	}
+      }
+      file.setf(ios::fixed);
+      file.precision(sigdig);
+      write_structure(full_ideal_str, lattice, labellookup, label, axes, file);
+    }
+    
+    cout.setf(ios::fixed);
+    //    cout.setf(ios::showpos);
+    cout.precision(sigdig);
+    if (printnum) cout << strnum << delim;
+    strnum++;
+    Real pred=0.;
+    if (doconc) {
+      Array<Real> conc;
+      Structure cstr(ideal_str);
+      calc_concentration(&conc,lattice,labellookup,cstr);
+      for (int i=0; i<conc.get_size(); i++) {
+	cout << conc(i) << " ";
+      }
+    }
+    if (rndcorr) {
+      if (nopoint) ERRORQUIT("Please do NOT specify -nop with -rnd.");
+      LinkedList<Real> pointcorr;
+      LinkedListIterator<Array<MultiCluster> > ipcluster(eq_clusterlist);
+      for ( ; ipcluster; ipcluster++) {
+	if ((*ipcluster)(0).clus.get_size() > 1) break;
+	if ((*ipcluster)(0).clus.get_size()==1) {
+	  pointcorr << new Real(calc_correlation(ideal_str, *ipcluster, spacegroup.cell, *pcorrfunc));
+	}
+      }
+      int ieci=0;
+      LinkedListIterator<MultiCluster> icluster(clusterlist);
+      LinkedListIterator<Array<MultiCluster> > ieqcluster(eq_clusterlist);
+      for ( ; icluster; icluster++, ieqcluster++, ieci++) {
+	Real rho=1.;
+	for (int s=0; s<icluster->clus.get_size(); s++) {
+	  LinkedListIterator<MultiCluster> ipcluster(clusterlist);
+	  while (ipcluster->clus.get_size()==0) {ipcluster++;}
+	  LinkedListIterator<Real> ipcorr(pointcorr);
+	  while (1) {
+	    if (ipcluster->site_type(0)==icluster->site_type(s) && ipcluster->func(0)==icluster->func(s)) {
+	      if (equivalent_by_symmetry(ipcluster->clus(0),icluster->clus(s),spacegroup.cell,spacegroup.point_op,spacegroup.trans)) {
+		break;
+	      }
+	    }
+	    ipcluster++;
+	    ipcorr++;
+	  }
+	  rho*=(*ipcorr);
+	}
+	if (strlen(ecifile)>0) {
+	  pred+=eci(ieci)*(multincl ? 1 : ieqcluster->get_size())*rho;
+	}
+	else {
+	  if (!doconc) {cout << rho << delim;}
+	}
+      }
+    }
+    else {
+      int ieci=0;
+      LinkedListIterator<Array<MultiCluster> > icluster(eq_clusterlist);
+      Tensor<int> tab_str;
+      for ( ; icluster; icluster++, ieci++) {
+	Real rho;
+	if (fastalgo) {
+	  rho=calc_correlation_fast(&tab_str, ideal_str,*icluster,lattice,*pcorrfunc);
+	}
+	else {
+	  rho=calc_correlation(ideal_str, *icluster, spacegroup.cell, *pcorrfunc);
+	}
+        if (strlen(ecifile)>0) {
+	  pred+=eci(ieci)*(multincl ? 1 : icluster->get_size())*rho;
+	}
+	else {
+	  if (!doconc) {cout << rho << delim;}
+	}
+      }
+    }
+    if (strlen(ecifile)>0) {
+      cout << pred;
+    }
+    cout << endl;
+  }
+}
+
diff --git a/src/corrdumphelp.c++ b/src/corrdumphelp.c++
new file mode 100644
index 0000000..a892725
--- /dev/null
+++ b/src/corrdumphelp.c++
@@ -0,0 +1,169 @@
+char *helpstring=""
+"->What does this program do?\n"
+"\n"
+"1) It reads the lattice file (specified by the -l option).\n"
+"\n"
+"2) It determines the space group of this lattice and\n"
+"   writes it to the sym.out file.\n"
+"\n"
+"3) It finds all symmetrically distinct clusters that satisfy the\n"
+"   conditions specified by the options -2 through -6.\n"
+"   For instance, if -2=2.1 -3=1.1 is specified,\n"
+"   only pairs shorter than 2.1 units and triplets containing\n"
+"   no pairs longer than 1.1 will be selected.\n"
+"\n"
+"4) It writes all clusters found to clusters.out.\n"
+"   If the -c option is specified, clusters are read from clusters.out instead.\n"
+"\n"
+"5) It reads the structure file (specified by the -s option).\n"
+"\n"
+"6) It determines, for that structure, the correlations associated with all\n"
+"   the clusters chosen earlier.\n"
+"   This information is then output on one line, in the same order as in the\n"
+"   clusters.out file. See below for conventions used to calculate correlations.\n"
+"\n"
+"7) It writes the files corrdump.log containting the list of all adjustements\n"
+"   needed to map the (possibly relaxed) structure onto the ideal lattice.\n"
+"\n"
+"->File formats\n"
+"\n"
+"Lattice and structure files\n"
+"\n"
+"Both the lattice and the structure files have a similar structure.\n"
+"First, the coordinate system a,b,c is specified, either as\n"
+"[a] [b] [c] [alpha] [beta] [gamma]\n"
+"or as:\n"
+"[ax] [ay] [az]\n"
+"[bx] [by] [bz]\n"
+"[cx] [cy] [cz]\n"
+"Then the lattice vectors u,v,w are listed, expressed in the coordinate system\n"
+"just defined:\n"
+"[ua] [ub] [uc]\n"
+"[va] [vb] [vc]\n"
+"[wa] [wb] [wc]\n"
+"Finally, atom positions and types are given, expressed in the same coordinate system\n"
+"as the lattice vectors:\n"
+"[atom1a] [atom1b] [atom1c] [atom1type]\n"
+"[atom2a] [atom2b] [atom2c] [atom1type]\n"
+"etc.\n"
+"\n"
+"In the lattice file:\n"
+"-The atom type is a comma-separated list of the atomic\n"
+" symbols of the atoms that can sit the lattice site.\n"
+"-The first symbol listed is assigned a spin of -1.\n"
+"-When only one symbol is listed, this site is ignored for the purpose\n"
+" of calculating correlations, but not for determining symmetry.\n"
+"-The atomic symbol 'Vac' is used to indicate a vacancy.\n"
+"\n"
+"In the structure file:\n"
+"-The atom type is just a single atomic symbol\n"
+" (which, of course, has to be among the atomic symbols given in the\n"
+" lattice file).\n"
+"-Vacancies do not need to be specified.\n"
+"\n"
+"Examples\n"
+"\n"
+"The fcc lattice of the Cu-Au system:\n"
+"1 1 1 90 90 90\n"
+"0   0.5 0.5\n"
+"0.5 0   0.5\n"
+"0.5 0.5 0\n"
+"0 0 0 Cu,Au\n"
+"\n"
+"The Cu3Au L1_2 structure:\n"
+"1 1 1 90 90 90\n"
+"1 0 0\n"
+"0 1 0\n"
+"0 0 1\n"
+"0   0   0   Au\n"
+"0.5 0.5 0   Cu\n"
+"0.5 0   0.5 Cu\n"
+"0   0.5 0.5 Cu\n"
+"\n"
+"A lattice for the Li_x Co_y Al_(1-y) O_2 system:\n"
+"0.707 0.707 6.928 90 90 120\n"
+" 0.3333  0.6667 0.3333\n"
+"-0.6667 -0.3333 0.3333\n"
+" 0.3333 -0.3333 0.3333\n"
+" 0       0      0       Li,Vac\n"
+" 0.3333  0.6667 0.0833  O\n"
+" 0.6667  0.3333 0.1667  Co,Al\n"
+" 0       0      0.25    O\n"
+"\n"
+"Symmetry file format (sym.out)\n"
+"\n"
+"[number of symmetry operations]\n"
+"\n"
+"3x3 matrix: point operation\n"
+"\n"
+"1x3 matrix: translation\n"
+"\n"
+"repeat, etc.\n"
+"\n"
+"Note that if you enter more than one unit cell of the lattice,\n"
+"sym.out will contain some pure translations as symmetry elements.\n"
+"\n"
+"Cluster file format (clusters.out)\n"
+"\n"
+"for each cluster:\n"
+"[multiplicity]\n"
+"[length of the longest pair within the cluster]\n"
+"[number of points in cluster]\n"
+"[coordinates of 1st point] [number of possible species-2] [cluster function]\n"
+"[coordinates of 2nd point] [number of possible species-2] [cluster function]\n"
+"etc.\n"
+"\n"
+"repeat, etc.\n"
+"\n"
+"(Multiplicity and length are ignored when reading in the clusters.out file.)\n"
+"For each 'point' the following convention apply\n"
+"-The coordinates are expressed in the coordinate system given in\n"
+" the first line (or the first 3 lines) of the lat.in file.\n"
+"-The 'number of possible species' distinguishes between binaries, ternaries, etc...\n"
+" Since each site can accomodate any number of atom types,\n"
+" this is specified for each point of the cluster.\n"
+"-In multicomponent system, the cluster function are numbered from 0 to number of possible species-2.\n"
+"In the simple of a binary system [number of possible species-2] [cluster function] are just 0 0.\n"
+"For a ternary, the possible values are 1 0 and 1 1.\n"
+"All the utilities that are not yet multicomponent-ready just ignore the entries [number of possible species-2] [cluster function].\n"
+"\n"
+"Convention used to calculate the correlations:\n"
+"  The cluster functions in a m-component system are defined as\n"
+"   function '0' : -cos(2*PI*  1  *s/m)\n"
+"   function '1' : -sin(2*PI*  1  *s/m)\n"
+"                             .\n"
+"                             .\n"
+"                             .\n"
+"                  -cos(2*PI*[m/2]*s/m)\n"
+"                  -sin(2*PI*[m/2]*s/m)   <--- the last sin( ) is omitted if m is even\n"
+"  where the occupation variable s can take any values in {0,...,m-1}\n"
+"  and [...] denotes the 'round down' operation.\n"
+"  Note that, these functions reduce to the single function (-1)^s in the binary case.\n"
+"\n"
+"Special options:\n"
+"\n"
+"-sym:  Just find the space group and then abort.\n"
+"-clus: Just find space group and clusters and then abort.\n"
+"-z:    To find symmetry operations, atoms are considered to lie on\n"
+"       top of one another when they are less than this much apart.\n"
+"-sig:  Number of significant digits printed.\n"
+"\n"
+"\n"
+"->Cautions\n"
+"\n"
+"When vacancies are specified, the program may not be able to warn\n"
+"you that the structure and the lattice just don't fit.\n"
+"Carefully inspect the corrdump.log file!\n"
+"\n"
+"If the structure has significant cell shape relaxations, the program\n"
+"will be unable to find how it relates to the ideal lattice.\n"
+"The problem gets worse as the supercell size of the structure gets\n"
+"bigger.\n"
+"\n"
+"There is no limit on how far an atom in a structure can be from\n"
+"the ideal lattice site. The program first finds the atom that can\n"
+"be the most unambiguously assigned to a lattice site. It then\n"
+"finds the next best assignement and so on. This is actually a\n"
+"pretty robust way to do this. But keep in mind that the -z option\n"
+"does NOT control this process.\n"
+;
diff --git a/src/corrdumphelp.hlp b/src/corrdumphelp.hlp
new file mode 100644
index 0000000..fe3883b
--- /dev/null
+++ b/src/corrdumphelp.hlp
@@ -0,0 +1,169 @@
+->What does this program do?
+
+1) It reads the lattice file (specified by the -l option).
+
+2) It determines the space group of this lattice and
+   writes it to the sym.out file.
+
+3) It finds all symmetrically distinct clusters that satisfy the
+   conditions specified by the options -2 through -6.
+   For instance, if -2=2.1 -3=1.1 is specified,
+   only pairs shorter than 2.1 units and triplets containing
+   no pairs longer than 1.1 will be selected.
+
+4) It writes all clusters found to clusters.out.
+   If the -c option is specified, clusters are read from clusters.out instead.
+
+5) It reads the structure file (specified by the -s option).
+
+6) It determines, for that structure, the correlations associated with all
+   the clusters chosen earlier.
+   This information is then output on one line, in the same order as in the
+   clusters.out file. See below for conventions used to calculate correlations.
+
+7) It writes the files corrdump.log containting the list of all adjustements
+   needed to map the (possibly relaxed) structure onto the ideal lattice.
+
+->File formats
+
+Lattice and structure files
+
+Both the lattice and the structure files have a similar structure.
+First, the coordinate system a,b,c is specified, either as
+[a] [b] [c] [alpha] [beta] [gamma]
+or as:
+[ax] [ay] [az]
+[bx] [by] [bz]
+[cx] [cy] [cz]
+Then the lattice vectors u,v,w are listed, expressed in the coordinate system
+just defined:
+[ua] [ub] [uc]
+[va] [vb] [vc]
+[wa] [wb] [wc]
+Finally, atom positions and types are given, expressed in the same coordinate system
+as the lattice vectors:
+[atom1a] [atom1b] [atom1c] [atom1type]
+[atom2a] [atom2b] [atom2c] [atom1type]
+etc.
+
+In the lattice file:
+-The atom type is a comma-separated list of the atomic
+ symbols of the atoms that can sit the lattice site.
+-In a binary, the first symbol listed is assigned a spin of -1.
+ In general, ordering of the atom symbol corresponds to value of s=0,1,... in the table
+ 'Convention used to calculate the correlations' below.
+-When only one symbol is listed, this site is ignored for the purpose
+ of calculating correlations, but not for determining symmetry.
+-The atomic symbol 'Vac' or 'Va' is used to indicate a vacancy.
+
+In the structure file:
+-The atom type is just a single atomic symbol
+ (which, of course, has to be among the atomic symbols given in the
+ lattice file).
+-Vacancies do not need to be specified.
+
+Examples
+
+The fcc lattice of the Cu-Au system:
+1 1 1 90 90 90
+0   0.5 0.5
+0.5 0   0.5
+0.5 0.5 0
+0 0 0 Cu,Au
+
+The Cu3Au L1_2 structure:
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+0   0   0   Au
+0.5 0.5 0   Cu
+0.5 0   0.5 Cu
+0   0.5 0.5 Cu
+
+A lattice for the Li_x Co_y Al_(1-y) O_2 system:
+0.707 0.707 6.928 90 90 120
+ 0.3333  0.6667 0.3333
+-0.6667 -0.3333 0.3333
+ 0.3333 -0.3333 0.3333
+ 0       0      0       Li,Vac
+ 0.3333  0.6667 0.0833  O
+ 0.6667  0.3333 0.1667  Co,Al
+ 0       0      0.25    O
+
+Symmetry file format (sym.out)
+
+[number of symmetry operations]
+
+3x3 matrix: point operation
+
+1x3 matrix: translation
+
+repeat, etc.
+
+Note that if you enter more than one unit cell of the lattice,
+sym.out will contain some pure translations as symmetry elements.
+
+Cluster file format (clusters.out)
+
+for each cluster:
+[multiplicity]
+[length of the longest pair within the cluster]
+[number of points in cluster]
+[coordinates of 1st point] [number of possible species-2] [cluster function]
+[coordinates of 2nd point] [number of possible species-2] [cluster function]
+etc.
+
+repeat, etc.
+
+(Multiplicity and length are ignored when reading in the clusters.out file.)
+For each 'point' the following convention apply
+-The coordinates are expressed in the coordinate system given in
+ the first line (or the first 3 lines) of the lat.in file.
+-The 'number of possible species' distinguishes between binaries, ternaries, etc...
+ Since each site can accomodate any number of atom types,
+ this is specified for each point of the cluster.
+-In multicomponent system, the cluster function are numbered from 0 to number of possible species-2.
+In the simple of a binary system [number of possible species-2] [cluster function] are just 0 0.
+For a ternary, the possible values are 1 0 and 1 1.
+All the utilities that are not yet multicomponent-ready just ignore the entries [number of possible species-2] [cluster function].
+
+Convention used to calculate the correlations:
+  The cluster functions in a m-component system are defined as
+   function '0' : -cos(2*PI*  1  *s/m)
+   function '1' : -sin(2*PI*  1  *s/m)
+                             .
+                             .
+                             .
+                  -cos(2*PI*[m/2]*s/m)
+                  -sin(2*PI*[m/2]*s/m)   <--- the last sin( ) is omitted if m is even
+  where the occupation variable s can take any values in {0,...,m-1}
+  and [...] denotes the 'round down' operation.
+  Note that, these functions reduce to the single function (-1)^s in the binary case.
+
+Special options:
+
+-sym:  Just find the space group and then abort.
+-clus: Just find space group and clusters and then abort.
+-z:    To find symmetry operations, atoms are considered to lie on
+       top of one another when they are less than this much apart.
+-sig:  Number of significant digits printed.
+
+
+->Cautions
+
+When vacancies are specified, the program may not be able to warn
+you that the structure and the lattice just don't fit.
+Carefully inspect the corrdump.log file!
+
+If the structure has significant cell shape relaxations, the program
+will be unable to find how it relates to the ideal lattice.
+The problem gets worse as the supercell size of the structure gets
+bigger.
+
+There is no limit on how far an atom in a structure can be from
+the ideal lattice site. The program first finds the atom that can
+be the most unambiguously assigned to a lattice site. It then
+finds the next best assignement and so on. This is actually a
+pretty robust way to do this. But keep in mind that the -z option
+does NOT control this process.
diff --git a/src/corrdumpvac.c++ b/src/corrdumpvac.c++
new file mode 100644
index 0000000..0a1e3a1
--- /dev/null
+++ b/src/corrdumpvac.c++
@@ -0,0 +1,416 @@
+#include <fstream.h>
+#include "parse.h"
+#include "clus_str.h"
+#include "getvalue.h"
+#include "ctype.h"
+#include "version.h"
+#include "plugin.h"
+
+#define MAXMULTIPLET 6
+
+extern char *helpstring;
+
+int main(int argc, char *argv[]) {
+  char *delim="\t";
+  int dohelp=0;
+  Array<Real> maxd(MAXMULTIPLET+1);
+  zero_array(&maxd);
+  char *latticefilename="lat.in";
+  char *strfilename="str.out";
+  char *dilutefilename="";
+  int doconc=0;
+  int doconcmat=0;
+  int dosym=0;
+  int doclus=0;
+  int readclusters=0;
+  int sigdig=5;
+  int noempty=0;
+  int nopoint=0;
+  int noclus=0;
+  int rndcorr=0;
+  char *writeunrel="";
+  char *ecifile="";
+  int multincl=0;
+  char *corrfunc_label="trigo";
+  int printnum=0;
+  AskStruct options[]={
+    {"","CORRelation DUMPer " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-h","Display more help",BOOLVAL,&dohelp},
+    {"-2","Maximum distance between two points within a pair",REALVAL,&maxd(2)},
+    {"-3","Maximum distance between two points within a triplet",REALVAL,&maxd(3)},
+    {"-4","Maximum distance between two points within a quadruplet",REALVAL,&maxd(4)},
+    {"-5","Maximum distance between two points within a quintuplet",REALVAL,&maxd(5)},
+    {"-6","Maximum distance between two points within a sextuplet",REALVAL,&maxd(6)},
+    {"-l","Input file defining the lattice   (default: lat.in)",STRINGVAL,&latticefilename},
+    {"-s","Input file defining the structure (default: str.out)",STRINGVAL,&strfilename},
+    {"-pc","Print composition only",BOOLVAL,&doconc},
+    {"-pcm","Print composition matrix only",BOOLVAL,&doconcmat},
+    {"-sym","Just find space group",BOOLVAL,&dosym},
+    {"-clus","Just find clusters",BOOLVAL,&doclus},
+    {"-c","Read clusters.out file instead of writing it",BOOLVAL,&readclusters},
+    {"-z","Tolerance for finding symmetry operations (default: 1e-3)",REALVAL,&zero_tolerance},
+    {"-sig","Number of significant digits printed (default: 5)",INTVAL,&sigdig},
+    {"-noe","Do not include empty cluster",BOOLVAL,&noempty},
+    {"-nop","Do not include point cluster(s)",BOOLVAL,&nopoint},
+    {"-noc","Do not include any cluster(s)",BOOLVAL,&noclus},
+    {"-wu","Write Unrelaxed structure into specified file",STRINGVAL,&writeunrel},
+    {"-rnd","Print correlation of the random state of the same composition as the input structure",BOOLVAL,&rndcorr},
+    {"-eci","Predict quantity using ECI in specified file",STRINGVAL,&ecifile},
+    {"-mi","Multiplicities are already included in ECI file",BOOLVAL,&multincl},
+//    {"-dil","Input file defining the dilute sites",STRINGVAL,&dilutefilename},
+    {"-crf","Select correlation functions (default: trigo)",STRINGVAL,&corrfunc_label},
+    {"-nb","Print structure number",BOOLVAL,&printnum}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+  Structure lattice;
+  Array<Arrayint> labellookup;
+  Array<AutoString> label;
+  rMatrix3d axes;
+  {
+    ifstream latticefile(latticefilename);
+    if (!latticefile) ERRORQUIT("Unable to open lattice file");
+    parse_lattice_file(&lattice.cell, &lattice.atom_pos, &lattice.atom_type, &labellookup, &label, latticefile, &axes);
+    wrap_inside_cell(&lattice.atom_pos,lattice.atom_pos,lattice.cell);
+  }
+  SpaceGroup spacegroup;
+  spacegroup.cell=lattice.cell;
+  find_spacegroup(&spacegroup.point_op,&spacegroup.trans,lattice.cell,lattice.atom_pos,lattice.atom_type);
+  if (contains_pure_translations(spacegroup.point_op,spacegroup.trans)) {
+    cerr << "Warning: unit cell is not primitive." << endl;
+  }
+  {
+    ofstream symfile("sym.out");
+    symfile.setf(ios::fixed);
+    symfile.precision(sigdig);
+    symfile << spacegroup.point_op.get_size() << endl;
+    for (int i=0; i<spacegroup.point_op.get_size(); i++) {
+      symfile << ((!axes)*(spacegroup.point_op(i))*axes) << endl;
+      symfile << ((!axes)*(spacegroup.trans(i))) << endl;
+      symfile << endl;
+    }
+  }
+  if (dosym) return 0;
+  int nbsite=0;
+  for (nbsite=0; nbsite<lattice.atom_pos.get_size(); nbsite++) {
+    if (labellookup(lattice.atom_type(nbsite)).get_size()==1) break;
+  }
+  if (nbsite==0 && strlen(dilutefilename)==0) ERRORQUIT("Need at least one site with multiple species in lattice file.");
+  Structure lattice_only;
+  lattice_only.cell=lattice.cell;
+  lattice_only.atom_pos.resize(nbsite);
+  lattice_only.atom_type.resize(nbsite);
+  for (int i=0; i<lattice_only.atom_pos.get_size(); i++) {
+    lattice_only.atom_pos(i) =lattice.atom_pos(i);
+    lattice_only.atom_type(i)=lattice.atom_type(i);
+  }
+  Structure lat_func=lattice_only;
+  for (int at=0; at<lat_func.atom_type.get_size(); at++) {
+    lat_func.atom_type(at)=labellookup(lat_func.atom_type(at)).get_size();
+  }
+  if (strlen(dilutefilename)>0) {
+    LinkedList<Array<rVector3d> > dil_list;
+    rMatrix3d icell=!lat_func.cell;
+    Array<int> done(lat_func.atom_pos.get_size());
+    zero_array(&done);
+    ifstream dilfile(dilutefilename);
+    if (!dilfile) ERRORQUIT("Unable to open dilute sites file.");
+    while (!dilfile.eof()) {
+      AutoString tmp;
+      get_string(&tmp,dilfile,"\n");
+      if (dilfile.eof()) break;
+      ifstream line(tmp);
+      rVector3d pos;
+      line >> pos;
+      for (int op=0; op<spacegroup.point_op.get_size(); op++) {
+	rVector3d tpos=spacegroup.point_op(op)*pos+spacegroup.trans(op);
+	int at=which_atom(lat_func.atom_pos,tpos,icell);
+	if (!done(at)) {
+	  lat_func.atom_type(at)++;
+	  done(at)=1;
+	}
+      }
+    }
+  }
+
+  if (noclus) {
+    noempty=1;
+    nopoint=1;
+    maxd(2)=zero_tolerance;
+  }
+  LinkedList<MultiCluster> clusterlist;
+  if (doconc || doconcmat) {
+    ofstream file("atoms.out");
+    for (int i=0; i<label.get_size(); i++) {
+      file << label(i) << endl;
+    }
+  }
+  if ((!doconc && !doconcmat) || strlen(ecifile)>0) {
+    if (!readclusters) {
+      int maxp=MAXMULTIPLET;
+      while (maxd(maxp)==0 && maxp>0) maxp--;
+      if (maxp==0) ERRORQUIT("Specify -2=range -3=range etc.");
+      Array<MultiClusterBank *> pclusterbanks(maxp+1);
+      Array<int> nbcluster(maxp+1);
+      pclusterbanks(1)=new MultiClusterBank(lat_func,1,spacegroup);
+      nbcluster(1)=pclusterbanks(1)->get_cluster_list().get_size();
+      for (int m=2; m<=maxp; m++) {
+	pclusterbanks(m)=new MultiClusterBank(lat_func,m,spacegroup);
+	if (maxd(m)>0) {
+	  while (get_length_quick((*pclusterbanks(m))->clus)<maxd(m)+zero_tolerance) (*pclusterbanks(m))++;
+	}
+	nbcluster(m)=pclusterbanks(m)->get_current_index();
+      }
+      if (! noempty) clusterlist << new MultiCluster(0);
+      for (int m=(nopoint ? 2 : 1); m<=maxp; m++) {
+	pclusterbanks(m)->reset();
+	for (int c=0; c<nbcluster(m); c++) {
+	  clusterlist << new MultiCluster(*pclusterbanks(m));
+	  (*pclusterbanks(m))++;
+	}
+	delete pclusterbanks(m);
+      }
+      {
+	ofstream clusterfile("clusters.out");
+	clusterfile.setf(ios::fixed);
+	clusterfile.precision(sigdig);
+	LinkedListIterator<MultiCluster> icluster(clusterlist);
+	for ( ; icluster; icluster++) {
+	  int mult=calc_multiplicity(*icluster, spacegroup.cell, spacegroup.point_op, spacegroup.trans);
+	  clusterfile << mult << endl;
+	  clusterfile << get_length_quick(icluster->clus) << endl;
+	  clusterfile << icluster->clus.get_size() << endl;
+	  for (int i=0; i<icluster->clus.get_size(); i++) {
+	    clusterfile << ((!axes)*(icluster->clus(i))) << " " << icluster->site_type(i) << " " << icluster->func(i) <<  endl;
+	  }
+	  clusterfile << endl;
+	}
+      }
+    }
+    else {
+      ifstream clusterfile("clusters.out");
+      if (!clusterfile) ERRORQUIT("Unable to open clusters.out file");
+      read_clusters_and_eci(&clusterlist,NULL,clusterfile,clusterfile,axes);
+    }
+    if (doclus) return 0;
+  }
+  if (strlen(dilutefilename)>0) return 0;
+
+  LinkedList<Array<MultiCluster> > eq_clusterlist;
+  LinkedListIterator<MultiCluster> icluster(clusterlist);
+  for ( ; icluster; icluster++) {
+    Array<MultiCluster> *pmulticlus=new Array<MultiCluster>;
+    find_equivalent_clusters(pmulticlus, *icluster, spacegroup.cell, spacegroup.point_op, spacegroup.trans);
+    eq_clusterlist << pmulticlus;
+  }
+  
+  // initialize a table of correlation functions;
+  if (!check_plug_in(CorrFuncTable(),corrfunc_label)) {
+    ERRORQUIT("Aborting");
+  }
+  CorrFuncTable *pcorrfunc=GenericPlugIn<CorrFuncTable>::create(corrfunc_label);
+  // pcorrfunc->init(max(lat_func.atom_type));
+  pcorrfunc->init_from_site_type_list(labellookup);
+
+  if (doconcmat) {
+    Array2d<Real> corr_to_fullconc; // converts correlation to redundant concentration;
+    Array2d<Real> corr_to_conc; // converts correlation to non redundant concentration;
+    Array2d<Real> conc_to_fullconc; // converts nonredundant concentration to full redundant concentration;
+    Array<Real> conc_to_fullconc_c; // constant terms of previous matrix;
+    calc_corr_to_conc(&corr_to_fullconc,lattice,labellookup,spacegroup,*pcorrfunc);
+    extract_nonredundant(&corr_to_conc,&conc_to_fullconc,&conc_to_fullconc_c, corr_to_fullconc);
+    cout.setf(ios::fixed);
+    cout.precision(sigdig);
+    cout << "corr_to_fullconc" << endl;
+    cout << corr_to_fullconc << endl;
+    cout << "corr_to_conc" << endl;
+    cout << corr_to_conc << endl;
+    cout << "conc_to_fullconc" << endl;
+    cout << conc_to_fullconc << endl;
+    cout << "conc_to_fullconc_c" << endl;
+    cout << conc_to_fullconc_c << endl;
+    return 0;
+  }
+
+  Array<Real> eci;
+  if (strlen(ecifile)>0) {
+    ifstream file(ecifile);
+    if (!file) ERRORQUIT("Unable to open ECI file.");
+    LinkedList<Real> ecilist;
+    while (skip_delim(file)) {
+      Real e;
+      file >> e;
+      ecilist << new Real(e);
+    }
+    LinkedList_to_Array(&eci,ecilist);
+    if (clusterlist.get_size()!=eci.get_size()) ERRORQUIT("Number of ECI does not match number of clusters."); 
+  }
+
+  Structure str;
+  ifstream strfile(strfilename);
+  if (!strfile) ERRORQUIT("Unable to open structure file");
+  int strnum=1;
+  while (!strfile.eof()) {
+    parse_structure_file(&str.cell,&str.atom_pos,&str.atom_type,label,strfile);
+    strfile.clear();
+    char c;
+    while (!isnumber(c=strfile.get()) && !strfile.eof());
+    strfile.putback(c);
+    wrap_inside_cell(&str.atom_pos,str.atom_pos,str.cell);
+
+    ofstream logfile("corrdump.log");
+    logfile.setf(ios::fixed);
+    logfile.precision(sigdig);
+    rMatrix3d supercell=(!lattice.cell)*str.cell;
+    rMatrix3d rounded_supercell=to_real(to_int(supercell));
+    rMatrix3d transfo=lattice.cell*rounded_supercell*(!str.cell);
+    rMatrix3d id3;
+    id3.identity();
+    rMatrix3d strain=transfo-id3;
+    logfile << "strain=" << endl << (FixedMatrix<Real,3> &)strain << endl;
+    str.cell=transfo*str.cell;
+    for (int i=0; i<str.atom_pos.get_size(); i++) {
+      str.atom_pos(i)=transfo*str.atom_pos(i);
+    }
+
+    Structure ideal_str;
+    ideal_str.cell=str.cell;
+    find_all_atom_in_supercell(&ideal_str.atom_pos,&ideal_str.atom_type, lattice.atom_pos,lattice.atom_type,lattice.cell, ideal_str.cell);
+
+    Array<int> spin(ideal_str.atom_type.get_size());
+    zero_array(&spin);
+
+    for (int i=0; i<str.atom_pos.get_size(); i++) {
+      Real min_d=MAXFLOAT;
+      int best_j,best_k;
+      for (int j=0; j<str.atom_pos.get_size(); j++) {
+	for (int k=0; k<ideal_str.atom_pos.get_size(); k++) {
+	  if (str.atom_type(j)!=-1 && ideal_str.atom_type(k)!=-1) {
+	    if (is_in_array(labellookup(ideal_str.atom_type(k)),str.atom_type(j))) {
+	      rVector3d v=ideal_str.atom_pos(k)-str.atom_pos(j);
+	      v=ideal_str.cell*cylinder((!ideal_str.cell)*v);
+	      Real d=norm(v);
+	      if (d<min_d) {
+		best_j=j;
+		best_k=k;
+		min_d=d;
+	      }
+	    }
+	  }
+	}
+      }
+      if (min_d!=MAXFLOAT) {
+	logfile << label(str.atom_type(best_j)) << " atom at " << ((!axes)*(str.atom_pos(best_j))) << " mapped onto lattice site at " << ((!axes)*(ideal_str.atom_pos(best_k))) << " distance= " << min_d << endl;
+	spin(best_k)=index_in_array(labellookup(ideal_str.atom_type(best_k)),str.atom_type(best_j));
+	str.atom_type(best_j)=-1;
+	ideal_str.atom_type(best_k)=-1;
+      }
+    }
+    int vac;
+    for (vac=0; vac<label.get_size(); vac++) {
+      if (strcmp(label(vac),"Vac")==0) break;
+    }
+    for (int k=0; k<ideal_str.atom_pos.get_size(); k++) {
+      if (ideal_str.atom_type(k)!=-1) { 
+	if (labellookup(ideal_str.atom_type(k)).get_size()==1) {
+	  spin(k)=0;
+	  logfile << label(labellookup(ideal_str.atom_type(k))(0)) << " atom assumed at " << ((!axes)*(ideal_str.atom_pos(k))) << endl;
+	}
+	else {
+	  if (!is_in_array(labellookup(ideal_str.atom_type(k)),vac)) ERRORQUIT("Unexpected vacancy");
+	  spin(k)=index_in_array(labellookup(ideal_str.atom_type(k)),vac);
+	  logfile << "Vacancy at " << ((!axes)*(ideal_str.atom_pos(k))) << endl;
+	}
+      }
+    }
+    for (int i=0; i<str.atom_type.get_size(); i++) {
+      if (str.atom_type(i)!=-1) {
+	logfile << label(str.atom_type(i)) << " atom ignored at " << ((!axes)*(str.atom_pos(i))) << endl;
+      }
+    }
+    ideal_str.atom_type=spin;
+    if (strlen(writeunrel)>0) {
+      ofstream file(writeunrel);
+      if (!file) {ERRORQUIT("Unable to write unrelaxed structure");}
+      file.setf(ios::fixed);
+      file.precision(sigdig);
+      write_structure(ideal_str, lattice, labellookup, label, axes, file);
+    }
+    
+    cout.setf(ios::fixed);
+    //    cout.setf(ios::showpos);
+    cout.precision(sigdig);
+    if (printnum) cout << strnum << delim;
+    strnum++;
+    Real pred=0.;
+    if (doconc) {
+      Array<Real> conc;
+      Structure cstr(ideal_str);
+      calc_concentration(&conc,lattice,labellookup,cstr);
+      for (int i=0; i<conc.get_size(); i++) {
+	cout << conc(i) << " ";
+      }
+    }
+    if (rndcorr) {
+      LinkedList<Real> pointcorr;
+      LinkedListIterator<Array<MultiCluster> > ipcluster(eq_clusterlist);
+      for ( ; ipcluster; ipcluster++) {
+	if ((*ipcluster)(0).clus.get_size() > 1) break;
+	if ((*ipcluster)(0).clus.get_size()==1) {
+	  pointcorr << new Real(calc_correlation(ideal_str, *ipcluster, spacegroup.cell, *pcorrfunc));
+	}
+      }
+      int ieci=0;
+      LinkedListIterator<MultiCluster> icluster(clusterlist);
+      LinkedListIterator<Array<MultiCluster> > ieqcluster(eq_clusterlist);
+      for ( ; icluster; icluster++, ieqcluster++, ieci++) {
+	Real rho=1.;
+	for (int s=0; s<icluster->clus.get_size(); s++) {
+	  LinkedListIterator<MultiCluster> ipcluster(clusterlist);
+	  while (ipcluster->clus.get_size()==0) {ipcluster++;}
+	  LinkedListIterator<Real> ipcorr(pointcorr);
+	  while (1) {
+	    if (ipcluster->site_type(0)==icluster->site_type(s) && ipcluster->func(0)==icluster->func(s)) {
+	      if (equivalent_by_symmetry(ipcluster->clus(0),icluster->clus(s),spacegroup.cell,spacegroup.point_op,spacegroup.trans)) {
+		break;
+	      }
+	    }
+	    ipcluster++;
+	    ipcorr++;
+	  }
+	  rho*=(*ipcorr);
+	}
+	if (strlen(ecifile)>0) {
+	  pred+=eci(ieci)*(multincl ? 1 : ieqcluster->get_size())*rho;
+	}
+	else {
+	  if (!doconc) {cout << rho << delim;}
+	}
+      }
+    }
+    else {
+      int ieci=0;
+      LinkedListIterator<Array<MultiCluster> > icluster(eq_clusterlist);
+      for ( ; icluster; icluster++, ieci++) {
+	Real rho=calc_correlation(ideal_str, *icluster, spacegroup.cell, *pcorrfunc);
+        if (strlen(ecifile)>0) {
+	  pred+=eci(ieci)*(multincl ? 1 : icluster->get_size())*rho;
+	}
+	else {
+	  if (!doconc) {cout << rho << delim;}
+	}
+      }
+    }
+    if (strlen(ecifile)>0) {
+      cout << pred;
+    }
+    cout << endl;
+  }
+}
+
diff --git a/src/corrskel.c++ b/src/corrskel.c++
new file mode 100644
index 0000000..783a261
--- /dev/null
+++ b/src/corrskel.c++
@@ -0,0 +1,33 @@
+#include "calccorr.h"
+
+// This is a skeleton to show how to include user-defined cluster functions;
+// look for XXXX and replace it by the (internal) name of this cluster function type;
+// look for xxxx abd replace it by the user-visible name of this cluster function type (it will be invoked by the -crf=xxxx option);
+// look for myexpression and replace it by your own definition of the cluster functions;
+// save this file under a new name, say corrXXXX.c++ ;
+// add corrXXXX.o to the makefile on the line PLUGINCORR ;
+// type "make";
+
+class XXXXCorrFuncTable: public CorrFuncTable {
+ public:
+  XXXXCorrFuncTable(): CorrFuncTable() {}
+  void init(int comp) {
+    Array<Array<Array<Real> > > &table=*this;
+    table.resize(comp-1);
+    for (int m=2; m<=comp; m++) {
+      table(m-2).resize(m-1);
+      for (int t=0; t<m-1; t++) {
+	table(m-2)(t).resize(m);
+      }
+      for (int s=0; s<m; s++) {
+	for (int t=1; t<m; t++) {
+	  // Provide expression below, for an m-component site, for cluster function number t taking values in {1,...,m-1};
+	  // when occupation variable is equal to s taking values in {0,...,m-1};
+	  table(m-2)(t-1)(s)=myexpression;
+	}
+      }
+    }
+  }
+};
+
+SpecificPlugIn<CorrFuncTable,XXXXCorrFuncTable> XXXXCorrFuncPlugIn("xxxx");
diff --git a/src/csfit.c++ b/src/csfit.c++
new file mode 100644
index 0000000..5db5bf2
--- /dev/null
+++ b/src/csfit.c++
@@ -0,0 +1,282 @@
+#include <strstream.h>
+#include <sys/stat.h>
+#include "arraylist.h"
+#include "vectmac.h"
+#include "getvalue.h"
+#include "lstsqr.h"
+#include "version.h"
+#include "stringo.h"
+#include "parse.h"
+
+#define NO_OBJECTS_IN_KSPACE_CS
+#include "kspacecs.cc"
+
+void distord_cell(rMatrix3d *pcell, const rVector3d &dir, Real e_paral, Real e_perp) {
+  rMatrix3d strain,basis;
+  strain.zero();
+  strain(0,0)=e_paral;
+  strain(1,1)=e_perp;
+  strain(2,2)=e_perp;
+  basis.set_column(0,dir/norm(dir));
+  basis.set_column(1,find_perpendicular(dir));
+  basis.set_column(2,basis.get_column(0)^basis.get_column(1));
+  (*pcell)=basis*strain*(!basis)*(*pcell);
+}
+
+extern char *helpstring;
+
+int main(int argc, char *argv[]) {
+  // parse command line;
+  int dohelp=0;
+  int conc_mesh=50;
+  int search_mesh=100;
+  int perp_stretch_mesh=5;
+  int paral_stretch_mesh=3;
+  Real max_paral_stretch=0.05;
+  char *puredir[2]={"0","1"};
+  char *dirfilename="dir.in";
+  char *latticefilename="lat.in";
+  int dummy=0;
+  int sigdig=6;
+  int polltime=10;
+  AskStruct options[]={
+    {"","Constituent Strain FITter " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-h","Display more help",BOOLVAL,&dohelp},
+    {"-nc","Number of points in concentration mesh (default 50)",INTVAL,&conc_mesh},
+    {"-ns","Number of points in mesh used to look for energy minimum (default 100)",INTVAL,&search_mesh},
+    {"-np","Number of points in stretching mesh in the direction perpendicular to the k-vector(default 5)",INTVAL,&perp_stretch_mesh},
+    {"-nl","Number of points in stretching mesh in the direction parallel to the k-vector (default 3)",INTVAL,&paral_stretch_mesh},
+    {"-ml","Maximum parallel stretching (default 0.05)",REALVAL,&max_paral_stretch},
+    {"-l","Input file defining the lattice (default: lat.in)",STRINGVAL,&latticefilename},
+    {"-pa","Directory containing the pure A calculations (default 0/)",STRINGVAL,&puredir[0]},
+    {"-pb","Directory containing the pure B calculations (default 1/)",STRINGVAL,&puredir[1]},
+    {"-ds","File containing a list of stretching directions (default: dir.in)",STRINGVAL,&dirfilename},
+    {"-t","Time between disk reads in sec (default: 10 sec)",INTVAL,&polltime},
+    {"-sig","Number of significant digits to print in output files",INTVAL,&sigdig},
+    {"-d","Use all default values",BOOLVAL,&dummy}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+  if ( perp_stretch_mesh<3) ERRORQUIT("-np must be greater than 2");
+  if (paral_stretch_mesh<3) ERRORQUIT("-nl must be greater than 2");
+
+  // read in the lattice file (so that we know the conventional cell and associated reciprocal cell);
+  Structure lat;
+  Array<Arrayint> site_type_list;
+  Array<AutoString> atom_label;
+  rMatrix3d axes;
+  ifstream file(latticefilename);
+  if (!file) ERRORQUIT("Unable to open lattice file.");
+  parse_lattice_file(&lat.cell, &lat.atom_pos, &lat.atom_type, &site_type_list, &atom_label, file, &axes);
+  rMatrix3d rec_axes=~(!axes);
+
+  // read in specified direction in k space;
+  LinkedList<rVector3d> dirlist;
+  {
+    ifstream dirfile(dirfilename);
+    if (!dirfile) ERRORQUIT("Unable to open direction file");
+    while (1) {
+      rVector3d dir(MAXFLOAT,MAXFLOAT,MAXFLOAT);
+      dirfile >> dir;
+      if (dir(0)==MAXFLOAT || !dirfile ) break;
+      dirlist << new rVector3d(dir);
+    }
+  }
+
+  // read in the relaxed geometry of the pure end members;
+  Real scale[2];
+  Structure str[2];
+  for (int elem=0; elem<2; elem++) {
+    if (chdir(puredir[elem])!=0) {cerr << "Directory " << puredir[elem]; ERRORQUIT(" does not exist.");}
+    {
+      ifstream file("str_relax.out");
+      if (!file)  {cerr << "Unable to open file" << puredir[elem] << "/str-relax.out" ; ERRORQUIT("");}
+      parse_structure_file(&str[elem].cell,&str[elem].atom_pos,&str[elem].atom_type, atom_label,file);
+    }
+    scale[elem]=pow(det(str[elem].cell)/det(lat.cell),1./3.); // for cubic only!;
+    chdir("..");
+  }
+
+  // generate distorted structures;
+  {
+    LinkedListIterator<rVector3d> i_dir(dirlist);
+    for (; i_dir; i_dir++) {
+      for (int elem=0; elem<2; elem++) {
+	chdir(puredir[elem]);
+	for (int perp=0; perp<perp_stretch_mesh; perp++) {
+	  Real t=(Real)perp/(Real)(perp_stretch_mesh-1);
+	  Real stretch_perp=(1.-t)*(scale[0]/scale[elem])+t*(scale[1]/scale[elem]); // interpolate between lattice parameter of each end member;
+	  for (int paral=0; paral<paral_stretch_mesh; paral++) {
+	    // calc the stretching along k vector: take volume preserving value and add or substract a fraction of maximum parallel strecthing;
+	    Real stretch_paral=pow(stretch_perp,-2.) + ( 2.*(Real)paral/(Real)(paral_stretch_mesh-1) - 1. ) * max_paral_stretch;
+	    Structure stretched_str(str[elem]);
+	    rVector3d dir=rec_axes*(*i_dir);
+	    distord_cell(&(stretched_str.cell),dir,stretch_paral,stretch_perp);
+	    rMatrix3d transfo=stretched_str.cell*(!str[elem].cell);
+	    for (int i=0; i<str[elem].atom_pos.get_size(); i++) {stretched_str.atom_pos(i)=transfo*str[elem].atom_pos(i);}
+	    // create directory and write the structure geometry file;
+	    ostrstream cur_dir;
+	    cur_dir << "stretch_" << (*i_dir)(0) << "_" << (*i_dir)(1) << "_" << (*i_dir)(2) << "_" << perp << "_" << paral << '\0';
+	    mkdir(cur_dir.str(),S_IRWXU | S_IRWXG | S_IRWXO);
+	    if (chdir(cur_dir.str())!=0) {cerr << "Unable to create or cd into " << puredir[elem] << "/" << cur_dir.str(); ERRORQUIT("");}
+	    {
+	      ofstream file("str.out");
+	      file.setf(ios::fixed);
+	      file.precision(sigdig);
+	      write_structure(stretched_str,atom_label,transfo*scale[elem]*axes,file);
+	    }
+	    if ( ! file_exists("energy")) {
+	      ofstream file("wait"); ///flag for pollmach;
+	    }
+	    chdir("..");
+	  }
+	}
+	chdir("..");
+      }
+    }
+  }
+  cerr << "Structure generation completed." << endl;
+
+  while ( file_exists("ready") ) {unlink("ready");} // flag for pollmach;
+
+  // read in energies, retrying until all of them are available;
+  while (1) {
+    int nomissing=1;
+    LinkedListIterator<rVector3d> i_dir(dirlist);
+    for (; nomissing && i_dir; i_dir++) {
+      for (int elem=0; nomissing && elem<2; elem++) {
+	chdir(puredir[elem]);
+	for (int perp=0; nomissing && perp<perp_stretch_mesh; perp++) {
+	  for (int paral=0; nomissing && paral<paral_stretch_mesh; paral++) {
+	    ostrstream cur_dir;
+	    cur_dir << "stretch_" << (*i_dir)(0) << "_" << (*i_dir)(1) << "_" << (*i_dir)(2) << "_" << perp << "_" << paral << '\0';
+	    if (chdir(cur_dir.str())!=0) {cerr << "Unable to create or cd into " << puredir[elem] << "/" << cur_dir.str(); ERRORQUIT("");}
+	    if (!file_exists("energy")) {nomissing=0;}
+	    else {
+	      ifstream file("energy");
+	      Real e=MAXFLOAT;
+	      file >> e;
+	      if (e==MAXFLOAT || file.fail()) {
+		cerr << "Error reading energy file in " << cur_dir.str() << endl;
+		nomissing=0;
+	      }
+	    }
+	    chdir("..");
+	  }
+	}
+	chdir("..");
+      }
+    }
+    if (nomissing) break;
+    sleep(polltime);
+  }
+
+  cerr << "Calculations done, fitting the data" << endl;
+  LinkedList<Array<Array<Real> > > perp_e_list;
+  {
+    ofstream debugfile("csdebug.out");
+    LinkedListIterator<rVector3d> i_dir(dirlist);
+    for (; i_dir; i_dir++) {
+      Array<Array<Real> > perp_e(2);
+      for (int elem=0; elem<2; elem++) {
+	perp_e(elem).resize(perp_stretch_mesh);
+	chdir(puredir[elem]);
+	for (int perp=0; perp<perp_stretch_mesh; perp++) {
+	  Array<Real> paral_e(paral_stretch_mesh);
+	  for (int paral=0; paral<paral_stretch_mesh; paral++) {
+	    ostrstream cur_dir;
+	    cur_dir << "stretch_" << (*i_dir)(0) << "_" << (*i_dir)(1) << "_" << (*i_dir)(2) << "_" << perp << "_" << paral << '\0';
+	    chdir(cur_dir.str());
+	    {
+	      ifstream file("energy");
+	      file >> paral_e(paral);
+	      debugfile << paral_e(paral) << " ";
+	    }
+	    chdir("..");
+	  }
+	  perp_e(elem)(perp)=find_minimum(paral_e,search_mesh);
+	  debugfile << perp_e(elem)(perp) << endl;
+	}
+	chdir("..");
+      }
+      perp_e_list << new Array<Array<Real> >(perp_e);
+    }
+  }
+
+  Array<Real> pure_e[2];
+  for (int elem=0; elem<2; elem++) {
+    pure_e[elem].resize(perp_e_list.get_size());
+    LinkedListIterator<Array<Array<Real> > > i_perp_e(perp_e_list);
+    for (int index_dir=0; i_perp_e; i_perp_e++,index_dir++) {
+      pure_e[elem](index_dir)=find_minimum((*i_perp_e)(elem),search_mesh);
+    }
+  }
+
+  if (dirlist.get_size()<3) {
+    ERRORQUIT("Not enough directions specified - need at least 3.");
+  }
+  Array<Array<Real> > best_kubic_coef;
+  Real best_cv=MAXFLOAT;
+  for (int n_kubic=2; n_kubic<=MIN(4,dirlist.get_size()-1); n_kubic++) {
+    ofstream file("cs.log");
+    Array<Array<Real> > kubic_coef(conc_mesh);
+    Real cv=0.;
+    for (int ic=0; ic<conc_mesh; ic++) {
+      Real c=(Real)ic/(Real)(conc_mesh-1);
+      Array<Real> cs_e(dirlist.get_size());
+      Array2d<Real> kubic_val(dirlist.get_size(),n_kubic);
+      LinkedListIterator<rVector3d> i_dir(dirlist);
+      LinkedListIterator<Array<Array<Real> > > i_perp_e(perp_e_list);
+      file << c << " ";
+      for (int index_dir=0; i_dir; i_dir++,i_perp_e++,index_dir++) {
+	Array<Real> perp_e((*i_perp_e)(0).get_size());
+	for (int i=0; i<perp_e.get_size(); i++) {
+	  perp_e(i)=(*i_perp_e)(0)(i)*(1.-c)+(*i_perp_e)(1)(i)*c;
+	}
+	cs_e(index_dir)=find_minimum(perp_e,search_mesh)-(pure_e[0](index_dir)*(1.-c)+pure_e[1](index_dir)*c);
+	file << cs_e(index_dir) << " ";
+	if (near_zero(c) || near_zero(1.-c)) {
+	  cs_e(index_dir)=0.;
+	}
+	else {
+	  cs_e(index_dir)/=4.*c*(1.-c);
+	}
+	rVector3d dir=rec_axes*(*i_dir);
+	for (int k=0; k<n_kubic; k++) {
+	  kubic_val(index_dir,k)=kubic_harm(dir,k);
+	}
+      }
+      cv+=calc_cv(kubic_val,cs_e);
+      calc_ols(&kubic_coef(ic),kubic_val,cs_e);
+      //      for (int k=0;  k<n_kubic; k++) {
+      //	file << kubic_coef(ic)(k) << " ";
+      //      }
+      file << endl;
+    }
+    if (cv<best_cv) {
+      best_cv=cv;
+      best_kubic_coef=kubic_coef;
+    }
+  }
+
+  {
+    ofstream file("cs.in");
+    file.setf(ios::fixed);
+    file.precision(sigdig);
+    file << 0. << endl;
+    file << best_kubic_coef(0).get_size() << endl;
+    file << best_kubic_coef.get_size() << endl;
+    for (int i=0; i<best_kubic_coef(0).get_size(); i++) {
+      for (int j=0; j<best_kubic_coef.get_size(); j++) {
+	file << best_kubic_coef(j)(i) << endl;
+      }
+      file << endl;
+    }
+  }
+}
diff --git a/src/csl.c++ b/src/csl.c++
new file mode 100644
index 0000000..21bd9a7
--- /dev/null
+++ b/src/csl.c++
@@ -0,0 +1,155 @@
+#include <fstream.h>
+#include "array.h"
+#include "getvalue.h"
+#include "xtalutil.h"
+#include "parse.h"
+#include "version.h"
+
+Real angle(const rVector3d &a, const rVector3d &b) {
+  return (acos(a*b/(norm(a)*norm(b))));
+}
+
+int add_if_nonequiv(LinkedList<Array<rVector3d> > *pclist, const Array<rVector3d> &cells, const Array<rMatrix3d> &point_op1, const Array<rMatrix3d> &point_op2) {
+  LinkedListIterator<Array<rVector3d> > i(*pclist);
+  for ( ; i; i++) {
+    int same1=0;
+    for (int op1=0; op1<point_op1.get_size(); op1++) {
+      if (near_zero(norm((*i)(0)-point_op1(op1)*cells(0))) && near_zero(norm((*i)(1)-point_op1(op1)*cells(1)))) {
+	same1=1;
+	break;
+      }
+    }
+    int same2=0;
+    for (int op2=0; op2<point_op2.get_size(); op2++) {
+      if (near_zero(norm((*i)(2)-point_op2(op2)*cells(2))) && near_zero(norm((*i)(3)-point_op2(op2)*cells(3)))) {
+	same2=1;
+	break;
+      }
+    }
+    if (same1 && same2) break;
+  }
+  if (!i) {
+    (*pclist) << new Array<rVector3d>(cells);
+    return 1;
+  }
+  else {
+    return 0;
+  }
+}
+
+Real get_2d_strain(const rMatrix2d s) {
+  Real d=det(s);
+  Real t=trace(s);
+  return (fabs(t)+sqrt(t*t-4*d))/2.;
+}
+
+int main(int argc, char *argv[]) {
+  char *cellfilename1="";
+  char *cellfilename2="";
+  char *planefilename="";
+  Real rmax=0;
+  Real eps=zero_tolerance;
+  AskStruct options[]={
+    {"","Coincidence Site Lattice " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-l1","Input file defining the first lattice",STRINGVAL,&cellfilename1},
+    {"-l2","Input file defining the second lattice",STRINGVAL,&cellfilename2},
+    {"-p","Input file defining the planes",STRINGVAL,&planefilename},
+    {"-ma","maximum lattice parameter",REALVAL,&rmax},
+    {"-e","maximum strain",REALVAL,&eps}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  rMatrix3d cell1,cell2;
+  rMatrix3d axes1,axes2;
+  {
+    ifstream cellfile(cellfilename1);
+    if (!cellfile) ERRORQUIT("Unable to open cell file 1");
+    read_cell(&axes1,cellfile);
+    read_cell(&cell1,cellfile);
+    cell1=axes1*cell1;
+  }
+  {
+    ifstream cellfile(cellfilename2);
+    if (!cellfile) ERRORQUIT("Unable to open cell file 2");
+    read_cell(&axes2,cellfile);
+    read_cell(&cell2,cellfile);
+    cell2=axes2*cell2;
+  }
+  rVector3d plane1,plane2;
+  {
+    ifstream planefile(planefilename);
+    if (!planefile) ERRORQUIT("Unable to open plane file");
+    planefile >> plane1;
+    planefile >> plane2;
+    plane1=(!~axes1)*plane1;
+    plane2=(!~axes2)*plane2;
+  }
+  Array<rMatrix3d> point_op1,point_op2;
+  find_pointgroup(&point_op1, cell1);
+  find_pointgroup(&point_op2, cell2);
+
+  LinkedList<Array<rVector3d> > vlist;
+  LatticePointIterator a1(cell1,1);
+  for (; norm(a1)<=rmax; a1++) {
+    if (near_zero(plane1*a1)) {
+      Real r1=norm(a1);
+      Real rmax1=r1*(1+eps);
+      LatticePointIterator a2(cell2,1);
+      for (; norm(a2)<=rmax1; a2++) {
+	if (near_zero(plane2*a2)) {
+	  if (fabs(norm(a2)-r1)/r1 <= 2.*eps) {
+	    Array<rVector3d> *pv=new Array<rVector3d>(2);
+	    (*pv)(0)=a1;
+	    (*pv)(1)=a2;
+	    vlist << pv;
+	  }
+	}
+      }
+    }
+  }
+  cout.setf(ios::fixed);
+  cout.precision(6);
+  rMatrix2d id;
+  id.identity();
+  rMatrix3d iaxes1=!axes1;
+  rMatrix3d iaxes2=!axes2;
+  LinkedList<Array<rVector3d> > clist;
+  LinkedListIterator<Array<rVector3d> > i(vlist);
+  for ( ; i; i++) {
+    Real r1=norm((*i)(0));
+    LinkedListIterator<Array<rVector3d> > j(vlist);
+    for ( ; j && norm((*j)(0))<=r1+zero_tolerance; j++) {
+      Real p=((*j)(0)*(*i)(0))/((*i)(0)*(*i)(0));
+      if (fabs(p)<=0.5) {
+	Real ang1=angle((*j)(0),(*i)(0));
+	if (!near_zero(ang1) && !near_zero(ang1-M_PI)) {
+	  rMatrix2d supcell1,supcell2;
+	  supcell1.set_column(0,norm((*i)(0))*rVector2d(cos(ang1/2), sin(ang1/2)));
+	  supcell1.set_column(1,norm((*j)(0))*rVector2d(cos(ang1/2),-sin(ang1/2)));
+	  Real ang2=angle((*j)(1),(*i)(1));
+	  supcell2.set_column(0,norm((*i)(1))*rVector2d(cos(ang2/2), sin(ang2/2)));
+	  supcell2.set_column(1,norm((*j)(1))*rVector2d(cos(ang2/2),-sin(ang2/2)));
+	  Real strain=get_2d_strain((!supcell2)*supcell1-id);
+	  if (strain<=eps) {
+	    Array<rVector3d> lats(4);
+	    lats(0)=(*i)(0);
+	    lats(1)=(*j)(0);
+	    lats(2)=(*i)(1);
+	    lats(3)=(*j)(1);
+	    if (add_if_nonequiv(&clist,lats,point_op1,point_op2)) {
+	      // cout << supcell1 << endl;
+	      // cout << supcell2 << endl;
+	      cout << strain << endl;
+	      cout << norm((iaxes1*(*i)(0))^(iaxes1*(*j)(0))) << " " << norm((iaxes2*(*i)(1))^(iaxes2*(*j)(1))) << endl;
+	      cout << iaxes1*(*i)(0) << " " << iaxes2*(*i)(1) << endl; 
+	      cout << iaxes1*(*j)(0) << " " << iaxes2*(*j)(1) << endl; 
+	      cout << endl;
+	    }
+	  }
+	}
+      }
+    }
+  }
+}
diff --git a/src/cv.c++ b/src/cv.c++
new file mode 100644
index 0000000..73038d1
--- /dev/null
+++ b/src/cv.c++
@@ -0,0 +1,577 @@
+#include <fstream.h>
+#include <strstream.h>
+#include "lstsqr.h"
+#include "getvalue.h"
+#include "version.h"
+
+#define MAXLINELEN 512
+
+Real ground_state_badness(const Array<int> &ground_state, const Array<Real> &concentration, const Array<Real> &fitted_energy) {
+  Real badness=0;
+  for (int gs=1; gs<ground_state.get_size()-1; gs++) {
+    Real c0=concentration(ground_state(gs-1));
+    Real c1=concentration(ground_state(gs+1));
+    Real e0=fitted_energy(ground_state(gs-1));
+    Real e1=fitted_energy(ground_state(gs+1));
+    Real a=(c1*e0-c0*e1)/(c1-c0);
+    Real b=(e1-e0)/(c1-c0);
+    int gs_str=ground_state(gs);
+    Real de=a+b*concentration(gs_str)-fitted_energy(gs_str);
+    if (de<0) badness+=-de;
+  }
+  for (int gs=1; gs<ground_state.get_size(); gs++) {
+    Real c0=concentration(ground_state(gs-1));
+    Real c1=concentration(ground_state(gs));
+    Real e0=fitted_energy(ground_state(gs-1));
+    Real e1=fitted_energy(ground_state(gs));
+    Real a=(c1*e0-c0*e1)/(c1-c0);
+    Real b=(e1-e0)/(c1-c0);
+    for (int str=0; str<fitted_energy.get_size(); str++) {
+      Real c=concentration(str);
+      if (c>=c0 && c<=c1) {
+	Real hull_e=a+b*c;
+	if (fitted_energy(str)<hull_e) badness+=(hull_e-fitted_energy(str));
+      }
+    }
+  }
+  return badness;
+}
+
+void calc_hull_energy(Array<Real> *hull_energy, const Array<int> &ground_state, const Array<Real> &concentration, const Array<Real> &energy) {
+  hull_energy->resize(energy.get_size());
+  for (int gs=1; gs<ground_state.get_size(); gs++) {
+    Real c0=concentration(ground_state(gs-1));
+    Real c1=concentration(ground_state(gs));
+    Real e0=energy(ground_state(gs-1));
+    Real e1=energy(ground_state(gs));
+    Real a=(c1*e0-c0*e1)/(c1-c0);
+    Real b=(e1-e0)/(c1-c0);
+    for (int str=0; str<energy.get_size(); str++) {
+      Real c=concentration(str);
+      if (c>=c0 && c<=c1) {
+	(*hull_energy)(str)=a+b*c;
+      }
+    }
+  }
+}
+
+void ground_state_problem(Array<Real> *p_problem, const Array<int> &ground_state, const Array<Real> &concentration, const Array<Real> &fitted_energy) {
+  p_problem->resize(fitted_energy.get_size());
+  zero_array(p_problem);
+  for (int gs=1; gs<ground_state.get_size(); gs++) {
+    Real c0=concentration(ground_state(gs-1));
+    Real c1=concentration(ground_state(gs));
+    Real e0=fitted_energy(ground_state(gs-1));
+    Real e1=fitted_energy(ground_state(gs));
+    Real a=(c1*e0-c0*e1)/(c1-c0);
+    Real b=(e1-e0)/(c1-c0);
+    for (int str=0; str<fitted_energy.get_size(); str++) {
+      Real c=concentration(str);
+      if (c>=c0 && c<=c1) {
+	Real hull_e=a+b*c;
+	if (fitted_energy(str)<hull_e) {
+	  (*p_problem)(str)=1.;
+	  (*p_problem)(ground_state(gs-1))=1.;
+	  (*p_problem)(ground_state(gs  ))=1.;
+	}
+      }
+    }
+  }
+}
+
+void ground_state_problem(Array<Real> *p_problem, const Array<Real> &gs_concentration, const Array<Real> &gs_energy, const Array<Real> &concentration, const Array<Real> &energy) {
+  p_problem->resize(energy.get_size());
+  zero_array(p_problem);
+  for (int gs=1; gs<gs_concentration.get_size(); gs++) {
+    Real c0=gs_concentration(gs-1);
+    Real c1=gs_concentration(gs);
+    Real e0=gs_energy(gs-1);
+    Real e1=gs_energy(gs);
+    Real a=(c1*e0-c0*e1)/(c1-c0);
+    Real b=(e1-e0)/(c1-c0);
+    for (int str=0; str<energy.get_size(); str++) {
+      Real c=concentration(str);
+      if (c>=c0 && c<=c1) {
+	Real hull_e=a+b*c;
+	if (energy(str)<hull_e) {
+	  (*p_problem)(str)=hull_e-energy(str);
+	}
+      }
+    }
+  }
+}
+
+Real gs_penalty=0.;
+Real gs_badness_mult=0.;
+
+Real add_best_eci(Array<int> *selected_eci, int nb_eci,
+                  const Array2d<Real> &all_rho, const Array<Real> &energy,
+		  const Array<Real> &weight,
+                  const Array<Real> &concentration,
+		  const Array<int> &ground_state) {
+  Array<Real> included(all_rho.get_size()(1));
+  zero_array(&included);
+  for (int eci=0; eci<nb_eci; eci++) {
+    included((*selected_eci)(eci))=1;
+  }
+  Array2d<Real> rho;
+  (*selected_eci)(nb_eci)=-1;
+  extract_columns(&rho, all_rho, *selected_eci, nb_eci+1);
+  int best_eci=-1;
+  Real best_cv=MAXFLOAT;
+  for (int new_eci=0; new_eci<all_rho.get_size()(1); new_eci++) {
+    if (!included(new_eci)) {
+      for (int s=0; s<all_rho.get_size()(0); s++) {
+        rho(s,nb_eci)=all_rho(s,new_eci);
+      }
+      Real cv=calc_cv(rho,energy,weight);
+      Array<Real> fitted_energy;
+      predict_ols(&fitted_energy, rho,energy,weight);
+      Real gs_badness=ground_state_badness(ground_state,concentration,fitted_energy);
+      cv+=gs_badness_mult*gs_badness;
+      if (gs_badness>0.) cv+=gs_penalty;
+      if (cv<=best_cv) {
+        best_eci=new_eci;
+        best_cv=cv;
+      }
+    }
+  }
+  (*selected_eci)(nb_eci)=best_eci;
+  return best_cv;
+}
+
+Real remove_worse_eci(Array<int> *selected_eci, int nb_eci,
+                      const Array2d<Real> &all_rho, const Array<Real> &energy, const Array<Real> &weight,
+                      const Array<Real> &concentration, const Array<int> &ground_state, int min_nb_eci=0) {
+  int worse_eci=-1;
+  Real best_cv=MAXFLOAT;
+  Array<int> cur_eci(selected_eci->get_size());
+  for (int bad_eci=min_nb_eci; bad_eci<nb_eci; bad_eci++) {
+    for (int i=0; i<bad_eci; i++) {cur_eci(i)=(*selected_eci)(i);}
+    for (int i=bad_eci+1; i<nb_eci; i++) {cur_eci(i-1)=(*selected_eci)(i);}
+    Array2d<Real> rho;
+    extract_columns(&rho, all_rho, cur_eci, nb_eci-1);
+    Real cv=calc_cv(rho,energy,weight);
+    Array<Real> fitted_energy;
+    predict_ols(&fitted_energy, rho,energy,weight);
+    Real gs_badness=ground_state_badness(ground_state,concentration,fitted_energy);
+    cv+=gs_badness_mult*gs_badness;
+    if (gs_badness>0.) cv+=gs_penalty;
+    if (cv<=best_cv) {
+      worse_eci=bad_eci;
+      best_cv=cv;
+    }
+  }
+  for (int i=worse_eci+1; i<nb_eci; i++) {(*selected_eci)(i-1)=(*selected_eci)(i);}
+  (*selected_eci)(nb_eci-1)=0;
+  return best_cv;
+}
+
+void calc_formation(Array<Real> *p_form_value, const Array<Real> &concentration, const Array<Real> &value, Real *e_c0=NULL, Real *e_c1=NULL) {
+  Real pure_A=MAXFLOAT;
+  Real pure_B=MAXFLOAT;
+  if (e_c0 && e_c1 && (*e_c0)!=MAXFLOAT && (*e_c1)!=MAXFLOAT) {
+    pure_A=*e_c0;
+    pure_B=*e_c1;
+  }
+  else {
+    for (int i=0; i<value.get_size(); i++) {
+      if (concentration(i)==-1) pure_A=value(i);
+      if (concentration(i)== 1) pure_B=value(i);
+    }
+    if (pure_A==MAXFLOAT || pure_B==MAXFLOAT)
+      ERRORQUIT("No pure A or Pure B structure found in calc_formation.");
+    if (e_c0 && e_c1) {
+      (*e_c0)=pure_A;
+      (*e_c1)=pure_B;
+    }
+  }
+  p_form_value->resize(value.get_size());
+  Real a=(pure_B+pure_A)/2.;
+  Real b=(pure_B-pure_A)/2.;
+  for (int i=0; i<value.get_size(); i++) {
+    (*p_form_value)(i)=value(i)-(a+b*concentration(i));
+  }
+}
+
+void calc_convex_hull(Array<int> *p_gs_str,
+                      const Array<Real> &concentration, const Array<Real> &energy) {
+  Array<int> gs_str(concentration.get_size());
+  int nb_in_hull=0;
+
+  Real cur_concentration=MAXFLOAT;
+  Real cur_energy=MAXFLOAT;
+  int cur_gs;
+  for (int i=0; i<energy.get_size(); i++) {
+    if (concentration(i)<=cur_concentration && energy(i)<=cur_energy) {
+      cur_concentration=concentration(i);
+      cur_energy=energy(i);
+      cur_gs=i;
+    }
+  }
+  gs_str(nb_in_hull)=cur_gs;
+  nb_in_hull++;
+
+  while (1) {
+    Real best_slope=MAXFLOAT;
+    for (int i=0; i<energy.get_size(); i++) {
+      if (concentration(i)>cur_concentration) {
+        Real slope=(energy(i)-cur_energy)/(concentration(i)-cur_concentration);
+        if (slope<best_slope) {
+          best_slope=slope;
+          cur_gs=i;
+        }
+      }
+    }
+    if (best_slope==MAXFLOAT) break;
+    cur_concentration=concentration(cur_gs);
+    cur_energy=energy(cur_gs);
+    gs_str(nb_in_hull)=cur_gs;
+    nb_in_hull++;
+  }
+  p_gs_str->resize(nb_in_hull);
+  for (int i=0; i<nb_in_hull; i++) {
+    (*p_gs_str)(i)=gs_str(i);
+  }
+}
+
+void calc_convex_hull(Array<Real> *p_gs_concentration, Array<Real> *p_gs_energy,
+			const Array<Real> &concentration, const Array<Real> &energy) {
+  Array<int> gs_str;
+  
+  calc_convex_hull(&gs_str, concentration,energy);
+  p_gs_concentration->resize(gs_str.get_size());
+  p_gs_energy->resize(gs_str.get_size());
+  for (int i=0; i<gs_str.get_size(); i++) {
+    (*p_gs_concentration)(i)=concentration(gs_str(i));
+    (*p_gs_energy)(i)=energy(gs_str(i));
+  }
+}
+
+extern char *helpstring;
+
+int main(int argc, char *argv[]) {
+  int force_gs_ok=0;
+  Real gs_prec=1000.;
+  int dodefault=0;
+  int dohelp=0;
+  AskStruct options[]={
+    {"","Cross-Validation code " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-g","Favor cluster choices where the ground state line is correct",BOOLVAL,&force_gs_ok},
+    {"-w","Weight structures by w/(struct_energy-gs_energy+w)",REALVAL,&gs_prec},
+    {"-p","Penality for structures that lie below the ground state line",REALVAL,&gs_badness_mult},
+    {"-d","Use all default values",BOOLVAL,&dodefault},
+    {"-h","Display Help",BOOLVAL,&dohelp}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    exit(1);
+  }
+
+  LinkedList<Real> mult_list;
+  LinkedList<int> nbpt_list;
+  {
+    ifstream clusterfile("clusters.out");
+    if (!clusterfile) ERRORQUIT("Unable to open clusters.out");
+    while (1) {
+      Real mult;
+      clusterfile >> mult;
+      if (clusterfile.eof()) break;
+      mult_list << new Real(mult);
+      Real len;
+      clusterfile >> len;
+      int nbpt;
+      clusterfile >> nbpt;
+      nbpt_list << new int(nbpt);
+      for (int j=0; j<nbpt; j++) {
+	rVector3d tmp;
+	clusterfile >> tmp;
+      }
+    }
+  }
+  Array<Real> mults;
+  Array<int> nbpts;
+  LinkedList_to_Array(&mults,mult_list);
+  LinkedList_to_Array(&nbpts,nbpt_list);
+
+  int nb_str,nb_eci;
+  system("grep -v '^[ 	]*$' corr.in | wc -l > size.out");
+  system("grep -v '^[ 	]*$' corr.in | head -1 | wc -w >> size.out");
+  {
+    ifstream file("size.out");
+    file >> nb_str >> nb_eci;
+  }
+  Array<Real> point_mult(nb_eci);
+  zero_array(&point_mult);
+  Real sum_mult=0.;
+  for (int i=0; i<nb_eci; i++) {
+    if (nbpts(i)==1) sum_mult+=mults(i);
+  }
+  for (int i=0; i<nb_eci; i++) {
+    if (nbpts(i)==1) point_mult(i)=mults(i)/sum_mult;
+  }
+
+  Array<int> known(nb_str);
+  zero_array(&known);
+  int nb_known=0;
+  {
+    ifstream file("energy.in");
+    if (!file) ERRORQUIT("Unable to open file energy.in");
+    for (int str=0; str<nb_str; str++) {
+      char s[MAXLINELEN];
+      file >> s;
+      istrstream num(s);
+      Real tmp=MAXFLOAT;
+      num >> tmp;
+      if (tmp!=MAXFLOAT) {
+        known(str)=1;
+	nb_known++;
+      }
+      else {
+        known(str)=0;
+      }
+    }
+  }
+  Array<Real> energy(nb_known);
+  {
+    ifstream file("energy.in");
+    if (!file) ERRORQUIT("Unable to open file energy.in");
+    int known_i=0;
+    for (int str=0; str<nb_str; str++) {
+      if (known(str)) {
+        file >> energy(known_i);
+	known_i++;
+      }
+      else {
+	char tmp;
+	file >> tmp;
+      }
+    }
+  }
+  {
+    Real maxenergy=0.;
+    for (int i=0; i<energy.get_size(); i++) {
+      if (fabs(energy(i))>maxenergy) maxenergy=fabs(energy(i));
+    }
+    gs_penalty=(force_gs_ok!=0)*maxenergy*10;
+  }
+
+  Array2d<Real> all_rho(nb_known,nb_eci);
+  Array2d<Real> all_rho_unknown(nb_str-nb_known,nb_eci);
+  {
+    ifstream file("corr.in");
+    if (!file) ERRORQUIT("Unable to open file corr.in");
+    int known_i=0;
+    int unknown_i=0;
+    for (int str=0; str<nb_str; str++) {
+      if (known(str)) {
+        for (int eci=0; eci<nb_eci; eci++) {
+          file >> all_rho(known_i,eci);
+        }
+        known_i++;
+      }
+      else {
+        for (int eci=0; eci<nb_eci; eci++) {
+          file >> all_rho_unknown(unknown_i,eci);
+        }
+        unknown_i++;
+      }
+    }
+  }
+
+  Array<Real> concentration;
+  product(&concentration, all_rho,point_mult);
+  Array<Real> concentration_unknown;
+  product(&concentration_unknown, all_rho_unknown,point_mult);
+    
+  int max_nb_eci=MIN(nb_eci,nb_known-1);
+  Array<int> selected_eci(max_nb_eci);
+  int min_nb_eci=0;
+  {
+    for (int i=0; i<point_mult.get_size(); i++) {
+      if (point_mult(i)>0) {
+	selected_eci(min_nb_eci)=i;
+	min_nb_eci++;
+      }
+    }
+  }
+  {
+    ifstream file("include.in");
+    if (file) {
+      while (!file.eof()) {
+	int tmp=-1;
+	file >> tmp;
+	if (tmp==-1) break;
+	selected_eci(min_nb_eci)=tmp-1;
+	min_nb_eci++;
+      }
+    }
+  }
+  Array<Real> in_weight(nb_known);
+  {
+    ifstream file("weight.in");
+    if (file) {
+      int known_i=0;
+      for (int str=0; str<nb_str; str++) {
+        if (known(str)) {
+          file >> in_weight(known_i);
+          known_i++;
+        }
+        else {
+          Real tmp;
+          file >> tmp;
+        }
+      }
+    }
+    else {
+      for (int str=0; str<nb_known; str++) {
+        in_weight(str)=1.;
+      }
+    }
+  }
+
+  Array<int> ground_state;
+  calc_convex_hull(&ground_state, concentration,energy);
+
+  Array<Real> hull_energy;
+  calc_hull_energy(&hull_energy, ground_state,concentration,energy);
+
+  Array<Real> weight(nb_known);
+  for (int str=0; str<nb_known; str++) {
+    weight(str)=in_weight(str)*gs_prec/(energy(str)-hull_energy(str)+gs_prec);
+  }
+
+  int nb_eci_incl=min_nb_eci;
+  Real best_cv=MAXFLOAT;
+  int done;
+
+  do {
+    for (int eci=nb_eci_incl; eci<max_nb_eci; eci++) {
+      Real cv=add_best_eci(&selected_eci,eci,all_rho,energy,weight,concentration,ground_state);
+        if (cv<best_cv) {
+	  nb_eci_incl=eci+1;
+	  best_cv=cv;
+cerr << cv << endl;
+        }
+      }
+      
+      Array<int> cur_selected_eci(max_nb_eci);
+      cur_selected_eci.copy(selected_eci);
+      done=1;
+      for (int eci=nb_eci_incl; eci>min_nb_eci; eci--) {
+      Real cv=remove_worse_eci(&cur_selected_eci,eci,all_rho,energy,weight,concentration,ground_state,min_nb_eci);
+      if (cv<best_cv && eci>=2) {
+        selected_eci.copy(cur_selected_eci);
+        nb_eci_incl=eci-1;
+        best_cv=cv;
+cerr << cv << endl;
+        done=0;
+      }
+    }
+  } while (!done);
+
+  Array2d<Real> rho;
+  extract_columns(&rho,all_rho,selected_eci,nb_eci_incl);
+  Array<Real> eci;
+  calc_ols(&eci,rho,energy,weight);
+  Array2d<Real> var_eci;
+  calc_gls_var(&var_eci,rho,energy,weight);
+    
+  Array<Real> fitted_energy;
+  predict_ols(&fitted_energy,rho,energy,weight);
+
+  Array<Real> all_eci(all_rho.get_size()(1));
+  zero_array(&all_eci);
+  for (int i=0; i<nb_eci_incl; i++) {
+    all_eci(selected_eci(i))=eci(i);
+  }
+
+  Array<Real> form_energy;
+  calc_formation(&form_energy, concentration,energy);
+  Array<Real> form_fitted_energy;
+  Real e_c0=MAXFLOAT,e_c1=MAXFLOAT;
+  calc_formation(&form_fitted_energy, concentration,fitted_energy,&e_c0,&e_c1);
+  Array<Real> gs_concentration,gs_energy;
+  calc_convex_hull(&gs_concentration,&gs_energy, concentration,form_energy);
+
+  Array<Real> gs_fitted_concentration,gs_fitted_energy;
+  calc_convex_hull(&gs_fitted_concentration,&gs_fitted_energy, concentration,form_fitted_energy);
+
+  Array2d<Real> rho_unknown;
+  extract_columns(&rho_unknown,all_rho_unknown,selected_eci,nb_eci_incl);
+  Array<Real> fitted_energy_unknown;
+  product(&fitted_energy_unknown, rho_unknown,eci);
+  Array<Real> form_fitted_energy_unknown;
+  calc_formation(&form_fitted_energy_unknown, concentration_unknown,fitted_energy_unknown,&e_c0,&e_c1);
+
+  Array<Real> gs_problem_unknown;
+  ground_state_problem(&gs_problem_unknown, gs_fitted_concentration,gs_fitted_energy, concentration_unknown, form_fitted_energy_unknown);
+  {
+    ofstream file("fit.out");
+    for (int i=0; i<energy.get_size(); i++) {
+      file << (1.+concentration(i))/2. << " " << form_energy(i) << " " << form_fitted_energy(i) << " " << weight(i) << " " << i << endl;
+    }
+  }
+  {
+    ofstream file("eci.out");
+    for (int i=0; i<all_eci.get_size(); i++) {
+      if (all_eci(i)!=0) {
+	file << all_eci(i)/mults(i) << endl;
+      }
+      else {
+	file << 0. << endl;
+      }
+    }
+  }
+  {
+    ofstream file("predstr.out");
+    for (int i=0; i<fitted_energy_unknown.get_size(); i++) {
+      file << (1.+concentration_unknown(i))/2. << " -1 " << form_fitted_energy_unknown(i) << " u" << (gs_problem_unknown(i)>0 ? "g" : "") << endl;
+    }
+  }
+  {
+    ofstream file("gs.out");
+    for (int i=0; i<gs_energy.get_size(); i++) {
+      file << (1.+gs_concentration(i))/2. << " " << gs_energy(i) << " 0" << endl;
+    }
+  }
+  {
+    ofstream file("gs_fitted.out");
+    for (int i=0; i<gs_fitted_energy.get_size(); i++) {
+      file << (1.+gs_fitted_concentration(i))/2. << " 0 " << gs_fitted_energy(i) << endl;
+    }
+  }
+  Array<Real> gs_problem;
+  ground_state_problem(&gs_problem,ground_state,concentration,fitted_energy);
+  {
+    ofstream file("weight_sug.out");
+    int j=0;
+    for (int i=0; i<known.get_size(); i++) {
+      if (known(i)) {
+	file << in_weight(j)*(1.+gs_problem(j)) << endl;
+	j=j+1;
+      }
+      else {
+	file << 0 << endl;
+      }
+    }
+  }
+  /*
+  {
+    ofstream file("outlier.out");
+    for (int i=0; i<outlier_test.get_size(); i++) {
+      file << i << " " << outlier_test(i) << endl;
+    }
+  }
+  */
+  {
+    ofstream file("fit.gnu");
+    file << "plot 'fit.out' u 1:3, 'gs_fitted.out' u 1:3 w linesp, 'predstr.out' u 1:2" << endl;
+    file << "pause -1" << endl;
+  }
+}
+
diff --git a/src/cv_old.c++ b/src/cv_old.c++
new file mode 100644
index 0000000..4f0deb3
--- /dev/null
+++ b/src/cv_old.c++
@@ -0,0 +1,581 @@
+#include <fstream.h>
+#include <strstream.h>
+#include "lstsqr.h"
+
+#define MAXLINELEN 512
+
+Real ground_state_badness(const Array<int> &ground_state, const Array<Real> &concentration, const Array<Real> &fitted_energy) {
+  Real badness=0;
+  for (int gs=1; gs<ground_state.get_size()-1; gs++) {
+    Real c0=concentration(ground_state(gs-1));
+    Real c1=concentration(ground_state(gs+1));
+    Real e0=fitted_energy(ground_state(gs-1));
+    Real e1=fitted_energy(ground_state(gs+1));
+    Real a=(c1*e0-c0*e1)/(c1-c0);
+    Real b=(e1-e0)/(c1-c0);
+    int gs_str=ground_state(gs);
+    Real de=a+b*concentration(gs_str)-fitted_energy(gs_str);
+    if (de<0) badness+=-de;
+  }
+  for (int gs=1; gs<ground_state.get_size(); gs++) {
+    Real c0=concentration(ground_state(gs-1));
+    Real c1=concentration(ground_state(gs));
+    Real e0=fitted_energy(ground_state(gs-1));
+    Real e1=fitted_energy(ground_state(gs));
+    Real a=(c1*e0-c0*e1)/(c1-c0);
+    Real b=(e1-e0)/(c1-c0);
+    for (int str=0; str<fitted_energy.get_size(); str++) {
+      Real c=concentration(str);
+      if (c>=c0 && c<=c1) {
+	Real hull_e=a+b*c;
+	if (fitted_energy(str)<hull_e) badness+=(hull_e-fitted_energy(str));
+      }
+    }
+  }
+  return badness;
+}
+
+void calc_hull_energy(Array<Real> *hull_energy, const Array<int> &ground_state, const Array<Real> &concentration, const Array<Real> &energy) {
+  hull_energy->resize(energy.get_size());
+  for (int gs=1; gs<ground_state.get_size(); gs++) {
+    Real c0=concentration(ground_state(gs-1));
+    Real c1=concentration(ground_state(gs));
+    Real e0=energy(ground_state(gs-1));
+    Real e1=energy(ground_state(gs));
+    Real a=(c1*e0-c0*e1)/(c1-c0);
+    Real b=(e1-e0)/(c1-c0);
+    for (int str=0; str<energy.get_size(); str++) {
+      Real c=concentration(str);
+      if (c>=c0 && c<=c1) {
+	(*hull_energy)(str)=a+b*c;
+      }
+    }
+  }
+}
+
+Real ground_state_problem(Array<Real> *p_problem, const Array<int> &ground_state, const Array<Real> &concentration, const Array<Real> &fitted_energy) {
+  p_problem->resize(fitted_energy.get_size());
+  zero_array(p_problem);
+  for (int gs=1; gs<ground_state.get_size(); gs++) {
+    Real c0=concentration(ground_state(gs-1));
+    Real c1=concentration(ground_state(gs));
+    Real e0=fitted_energy(ground_state(gs-1));
+    Real e1=fitted_energy(ground_state(gs));
+    Real a=(c1*e0-c0*e1)/(c1-c0);
+    Real b=(e1-e0)/(c1-c0);
+    for (int str=0; str<fitted_energy.get_size(); str++) {
+      Real c=concentration(str);
+      if (c>=c0 && c<=c1) {
+	Real hull_e=a+b*c;
+	if (fitted_energy(str)<hull_e) {
+	  (*p_problem)(str)=1.;
+	  (*p_problem)(ground_state(gs-1))=1.;
+	  (*p_problem)(ground_state(gs  ))=1.;
+	}
+      }
+    }
+  }
+}
+
+Real ground_state_problem(Array<Real> *p_problem, const Array<Real> &gs_concentration, const Array<Real> &gs_energy, const Array<Real> &concentration, const Array<Real> &energy) {
+  p_problem->resize(energy.get_size());
+  zero_array(p_problem);
+  for (int gs=1; gs<gs_concentration.get_size(); gs++) {
+    Real c0=gs_concentration(gs-1);
+    Real c1=gs_concentration(gs);
+    Real e0=gs_energy(gs-1);
+    Real e1=gs_energy(gs);
+    Real a=(c1*e0-c0*e1)/(c1-c0);
+    Real b=(e1-e0)/(c1-c0);
+    for (int str=0; str<energy.get_size(); str++) {
+      Real c=concentration(str);
+      if (c>=c0 && c<=c1) {
+	Real hull_e=a+b*c;
+	if (energy(str)<hull_e) {
+	  (*p_problem)(str)=hull_e-energy(str);
+	}
+      }
+    }
+  }
+}
+
+Real gs_penalty=1000.;
+Real gs_badness_mult=100.;
+
+Real add_best_eci(Array<int> *selected_eci, int nb_eci,
+                  const Array2d<Real> &all_rho, const Array<Real> &energy,
+		  const Array<Real> &weight,
+                  const Array<Real> &concentration,
+		  const Array<int> &ground_state) {
+  Array<Real> included(all_rho.get_size()(1));
+  zero_array(&included);
+  for (int eci=0; eci<nb_eci; eci++) {
+    included((*selected_eci)(eci))=1;
+  }
+  Array2d<Real> rho;
+  (*selected_eci)(nb_eci)=-1;
+  extract_columns(&rho, all_rho, *selected_eci, nb_eci+1);
+  int best_eci=-1;
+  Real best_cv=MAXFLOAT;
+  for (int new_eci=0; new_eci<all_rho.get_size()(1); new_eci++) {
+    if (!included(new_eci)) {
+      for (int s=0; s<all_rho.get_size()(0); s++) {
+        rho(s,nb_eci)=all_rho(s,new_eci);
+      }
+      Real cv=calc_cv(rho,energy,weight);
+      Array<Real> fitted_energy;
+      predict_gls(&fitted_energy, rho,energy,weight);
+      Real gs_badness=ground_state_badness(ground_state,concentration,fitted_energy);
+      cv+=gs_badness_mult*gs_badness;
+      if (gs_badness>0.) cv+=gs_penalty;
+      if (cv<=best_cv) {
+        best_eci=new_eci;
+        best_cv=cv;
+      }
+    }
+  }
+  (*selected_eci)(nb_eci)=best_eci;
+  return best_cv;
+}
+
+Real remove_worse_eci(Array<int> *selected_eci, int nb_eci,
+                      const Array2d<Real> &all_rho, const Array<Real> &energy, const Array<Real> &weight,
+                      const Array<Real> &concentration, const Array<int> &ground_state, int min_nb_eci=0) {
+  int worse_eci=-1;
+  Real best_cv=MAXFLOAT;
+  Array<int> cur_eci(selected_eci->get_size());
+  for (int bad_eci=min_nb_eci; bad_eci<nb_eci; bad_eci++) {
+    for (int i=0; i<bad_eci; i++) {cur_eci(i)=(*selected_eci)(i);}
+    for (int i=bad_eci+1; i<nb_eci; i++) {cur_eci(i-1)=(*selected_eci)(i);}
+    Array2d<Real> rho;
+    extract_columns(&rho, all_rho, cur_eci, nb_eci-1);
+    Real cv=calc_cv(rho,energy,weight);
+    Array<Real> fitted_energy;
+    predict_gls(&fitted_energy, rho,energy,weight);
+    Real gs_badness=ground_state_badness(ground_state,concentration,fitted_energy);
+    cv+=gs_badness_mult*gs_badness;
+    if (gs_badness>0.) cv+=gs_penalty;
+    if (cv<=best_cv) {
+      worse_eci=bad_eci;
+      best_cv=cv;
+    }
+  }
+  for (int i=worse_eci+1; i<nb_eci; i++) {(*selected_eci)(i-1)=(*selected_eci)(i);}
+  (*selected_eci)(nb_eci-1)=0;
+  return best_cv;
+}
+
+void calc_formation(Array<Real> *p_form_value, const Array<Real> &concentration, const Array<Real> &value, Real *e_c0=NULL, Real *e_c1=NULL) {
+  Real pure_A=MAXFLOAT;
+  Real pure_B=MAXFLOAT;
+  if (e_c0 && e_c1 && (*e_c0)!=MAXFLOAT && (*e_c1)!=MAXFLOAT) {
+    pure_A=*e_c0;
+    pure_B=*e_c1;
+  }
+  else {
+    for (int i=0; i<value.get_size(); i++) {
+      if (concentration(i)==-1) pure_A=value(i);
+      if (concentration(i)== 1) pure_B=value(i);
+    }
+    if (pure_A==MAXFLOAT || pure_B==MAXFLOAT)
+      ERRORQUIT("No pure A or Pure B structure found in calc_formation.");
+    if (e_c0 && e_c1) {
+      (*e_c0)=pure_A;
+      (*e_c1)=pure_B;
+    }
+  }
+  p_form_value->resize(value.get_size());
+  Real a=(pure_B+pure_A)/2.;
+  Real b=(pure_B-pure_A)/2.;
+  for (int i=0; i<value.get_size(); i++) {
+    (*p_form_value)(i)=value(i)-(a+b*concentration(i));
+  }
+}
+
+void calc_convex_hull(Array<int> *p_gs_str,
+                      const Array<Real> &concentration, const Array<Real> &energy) {
+  Array<int> gs_str(concentration.get_size());
+  int nb_in_hull=0;
+
+  Real cur_concentration=MAXFLOAT;
+  Real cur_energy=MAXFLOAT;
+  int cur_gs;
+  for (int i=0; i<energy.get_size(); i++) {
+    if (concentration(i)<=cur_concentration && energy(i)<=cur_energy) {
+      cur_concentration=concentration(i);
+      cur_energy=energy(i);
+      cur_gs=i;
+    }
+  }
+  gs_str(nb_in_hull)=cur_gs;
+  nb_in_hull++;
+
+  while (1) {
+    Real best_slope=MAXFLOAT;
+    for (int i=0; i<energy.get_size(); i++) {
+      if (concentration(i)>cur_concentration) {
+        Real slope=(energy(i)-cur_energy)/(concentration(i)-cur_concentration);
+        if (slope<best_slope) {
+          best_slope=slope;
+          cur_gs=i;
+        }
+      }
+    }
+    if (best_slope==MAXFLOAT) break;
+    cur_concentration=concentration(cur_gs);
+    cur_energy=energy(cur_gs);
+    gs_str(nb_in_hull)=cur_gs;
+    nb_in_hull++;
+  }
+  p_gs_str->resize(nb_in_hull);
+  for (int i=0; i<nb_in_hull; i++) {
+    (*p_gs_str)(i)=gs_str(i);
+  }
+}
+
+void calc_convex_hull(Array<Real> *p_gs_concentration, Array<Real> *p_gs_energy,
+			const Array<Real> &concentration, const Array<Real> &energy) {
+  Array<int> gs_str;
+  
+  calc_convex_hull(&gs_str, concentration,energy);
+  p_gs_concentration->resize(gs_str.get_size());
+  p_gs_energy->resize(gs_str.get_size());
+  for (int i=0; i<gs_str.get_size(); i++) {
+    (*p_gs_concentration)(i)=concentration(gs_str(i));
+    (*p_gs_energy)(i)=energy(gs_str(i));
+  }
+}
+
+extern char *helpstring;
+
+void main(int argc, char *argv[]) {
+  if (argc>1) {
+    cout << helpstring;
+    exit(1);
+  }
+  int nb_str,nb_eci;
+  system("grep -v '^[ 	]*$' corr.in | wc -l > size.out");
+  system("grep -v '^[ 	]*$' corr.in | head -1 | wc -w >> size.out");
+  {
+    ifstream file("size.out");
+    file >> nb_str >> nb_eci;
+  }
+  int add_empty=0;
+  Array<Real> point_mult;
+  Real gs_prec=0.;
+  {
+    ifstream file("info.in");
+    if (!file) ERRORQUIT("Unable to open file info.in");
+    file >> gs_penalty;
+    file >> gs_badness_mult;
+    file >> add_empty;
+    file >> gs_prec;
+    add_empty=(add_empty!=0);
+    nb_eci+=add_empty;
+    point_mult.resize(nb_eci);
+    zero_array(&point_mult);
+    while (!file.eof()) {
+      int which_col;
+      file >> which_col;
+      if (file.eof()) break;
+      file >> point_mult(which_col-1+add_empty);
+    }      
+  }
+
+  Array<int> known(nb_str);
+  zero_array(&known);
+  int nb_known=0;
+  {
+    ifstream file("energy.in");
+    if (!file) ERRORQUIT("Unable to open file energy.in");
+    for (int str=0; str<nb_str; str++) {
+      char s[MAXLINELEN];
+      file >> s;
+      istrstream num(s);
+      Real tmp=MAXFLOAT;
+      num >> tmp;
+      if (tmp!=MAXFLOAT) {
+        known(str)=1;
+	nb_known++;
+      }
+      else {
+        known(str)=0;
+      }
+    }
+  }
+  Array<Real> energy(nb_known);
+  {
+    ifstream file("energy.in");
+    if (!file) ERRORQUIT("Unable to open file energy.in");
+    int known_i=0;
+    for (int str=0; str<nb_str; str++) {
+      if (known(str)) {
+        file >> energy(known_i);
+	known_i++;
+      }
+      else {
+	char tmp;
+	file >> tmp;
+      }
+    }
+  }
+  {
+    Real maxenergy=0.;
+    for (int i=0; i<energy.get_size(); i++) {
+      if (fabs(energy(i))>maxenergy) maxenergy=fabs(energy(i));
+    }
+    gs_penalty=(gs_penalty!=0)*maxenergy*10;
+  }
+
+  Array2d<Real> all_rho(nb_known,nb_eci);
+  Array2d<Real> all_rho_unknown(nb_str-nb_known,nb_eci);
+  {
+    ifstream file("corr.in");
+    if (!file) ERRORQUIT("Unable to open file corr.in");
+    int known_i=0;
+    int unknown_i=0;
+    for (int str=0; str<nb_str; str++) {
+      if (known(str)) {
+        if (add_empty) all_rho(known_i,0)=1.;
+        for (int eci=add_empty; eci<nb_eci; eci++) {
+          file >> all_rho(known_i,eci);
+        }
+        known_i++;
+      }
+      else {
+        if (add_empty) all_rho_unknown(unknown_i,0)=1.;
+        for (int eci=add_empty; eci<nb_eci; eci++) {
+          file >> all_rho_unknown(unknown_i,eci);
+        }
+        unknown_i++;
+      }
+    }
+  }
+
+  Array<Real> concentration;
+  product(&concentration, all_rho,point_mult);
+  Array<Real> concentration_unknown;
+  product(&concentration_unknown, all_rho_unknown,point_mult);
+    
+  int max_nb_eci=MIN(nb_eci,nb_known-1);
+  Array<int> selected_eci(max_nb_eci);
+  int min_nb_eci=0;
+  {
+    if (add_empty) {
+      selected_eci(0)=0;
+      min_nb_eci++;
+    }
+    for (int i=0; i<point_mult.get_size(); i++) {
+      if (point_mult(i)>0) {
+	selected_eci(min_nb_eci)=i;
+	min_nb_eci++;
+      }
+    }
+  }
+  {
+    ifstream file("include.in");
+    if (file) {
+      while (!file.eof()) {
+	int tmp=-1;
+	file >> tmp;
+	if (tmp==-1) break;
+	selected_eci(min_nb_eci)=tmp-1+add_empty;
+	min_nb_eci++;
+      }
+    }
+  }
+  Array<Real> in_weight(nb_known);
+  {
+    ifstream file("weight.in");
+    if (file) {
+      int known_i=0;
+      for (int str=0; str<nb_str; str++) {
+        if (known(str)) {
+          file >> in_weight(known_i);
+          known_i++;
+        }
+        else {
+          Real tmp;
+          file >> tmp;
+        }
+      }
+    }
+    else {
+      for (int str=0; str<nb_known; str++) {
+        in_weight(str)=1.;
+      }
+    }
+  }
+
+  Array<int> ground_state;
+  calc_convex_hull(&ground_state, concentration,energy);
+
+  Array<Real> hull_energy;
+  calc_hull_energy(&hull_energy, ground_state,concentration,energy);
+
+  Array<Real> weight(nb_known);
+  {
+    ofstream file("weight_used.out");
+    for (int str=0; str<nb_known; str++) {
+      weight(str)=in_weight(str)*gs_prec/(energy(str)-hull_energy(str)+gs_prec);
+      file << weight(str) << endl;
+    }
+  }
+
+
+  int nb_eci_incl=min_nb_eci;
+  Real best_cv=MAXFLOAT;
+  int done;
+
+  do {
+    for (int eci=nb_eci_incl; eci<max_nb_eci; eci++) {
+      Real cv=add_best_eci(&selected_eci,eci,all_rho,energy,weight,concentration,ground_state);
+        if (cv<best_cv) {
+	  nb_eci_incl=eci+1;
+	  best_cv=cv;
+cerr << cv << endl;
+        }
+      }
+      
+      Array<int> cur_selected_eci(max_nb_eci);
+      cur_selected_eci.copy(selected_eci);
+      done=1;
+      for (int eci=nb_eci_incl; eci>min_nb_eci; eci--) {
+      Real cv=remove_worse_eci(&cur_selected_eci,eci,all_rho,energy,weight,concentration,ground_state,min_nb_eci);
+      if (cv<best_cv && eci>=2) {
+        selected_eci.copy(cur_selected_eci);
+        nb_eci_incl=eci-1;
+        best_cv=cv;
+cerr << cv << endl;
+        done=0;
+      }
+    }
+  } while (!done);
+
+  Array2d<Real> rho;
+  extract_columns(&rho,all_rho,selected_eci,nb_eci_incl);
+  Array<Real> eci;
+  calc_gls(&eci,rho,energy,weight);
+  Array2d<Real> var_eci;
+  calc_gls_var(&var_eci,rho,energy,weight);
+    
+  Array<Real> fitted_energy;
+  predict_gls(&fitted_energy,rho,energy,weight);
+
+  Array<Real> all_eci(all_rho.get_size()(1));
+  zero_array(&all_eci);
+  for (int i=0; i<nb_eci_incl; i++) {
+    all_eci(selected_eci(i))=eci(i);
+  }
+  Array<Real> outlier_test(energy.get_size());
+  {
+    Array2d<Real> tmp;
+    product(&tmp, rho,var_eci);
+    Array<Real> prediction_var;
+    outer_product_diag(&prediction_var, rho,tmp);
+    for (int i=0; i<energy.get_size(); i++) {
+      outlier_test(i)=(fitted_energy(i)-energy(i))/sqrt(prediction_var(i));
+    }
+  }
+
+  Array<Real> form_energy;
+  calc_formation(&form_energy, concentration,energy);
+  Array<Real> form_fitted_energy;
+  Real e_c0=MAXFLOAT,e_c1=MAXFLOAT;
+  calc_formation(&form_fitted_energy, concentration,fitted_energy,&e_c0,&e_c1);
+  Array<Real> gs_concentration,gs_energy;
+  calc_convex_hull(&gs_concentration,&gs_energy, concentration,form_energy);
+
+  Array<Real> gs_fitted_concentration,gs_fitted_energy;
+  calc_convex_hull(&gs_fitted_concentration,&gs_fitted_energy, concentration,form_fitted_energy);
+
+  Array2d<Real> rho_unknown;
+  extract_columns(&rho_unknown,all_rho_unknown,selected_eci,nb_eci_incl);
+  Array<Real> fitted_energy_unknown;
+  product(&fitted_energy_unknown, rho_unknown,eci);
+  Array<Real> form_fitted_energy_unknown;
+  calc_formation(&form_fitted_energy_unknown, concentration_unknown,fitted_energy_unknown,&e_c0,&e_c1);
+
+  Array<Real> gs_problem_unknown;
+  {
+    ground_state_problem(&gs_problem_unknown, gs_fitted_concentration,gs_fitted_energy, concentration_unknown, form_fitted_energy_unknown);
+    Array2d<Real> tmp;
+    product(&tmp, rho_unknown,var_eci);
+    Array<Real> prediction_var_unknown;
+    outer_product_diag(&prediction_var_unknown, rho_unknown,tmp);
+    for (int i=0; i<gs_problem_unknown.get_size(); i++) {
+      gs_problem_unknown(i)/=sqrt(prediction_var_unknown(i));
+    }
+  }
+  {
+    ofstream file("energy.out");
+    for (int i=0; i<energy.get_size(); i++) {
+      file << (1.+concentration(i))/2. << " " << form_energy(i) << endl;
+    }
+  }
+  {
+    ofstream file("eci.out");
+    int j=0;
+    for (int i=0; i<all_eci.get_size(); i++) {
+      if (all_eci(i)!=0) {
+	file << all_eci(i) << endl;
+	j++;
+      }
+      else {
+	file << 0. << endl;
+      }
+    }
+  }
+  {
+    ofstream file("fitted.out");
+    for (int i=0; i<fitted_energy.get_size(); i++) {
+      file << (1.+concentration(i))/2. << " " << form_fitted_energy(i) << endl;
+    }
+  }
+  {
+    ofstream file("fitted_u.out");
+    for (int i=0; i<fitted_energy_unknown.get_size(); i++) {
+      file << (1.+concentration_unknown(i))/2. << " " << form_fitted_energy_unknown(i) << " " << gs_problem_unknown(i) << endl;
+    }
+  }
+  {
+    ofstream file("gs.out");
+    for (int i=0; i<gs_energy.get_size(); i++) {
+      file << (1.+gs_concentration(i))/2. << " " << gs_energy(i) << endl;
+    }
+  }
+  {
+    ofstream file("gs_fitted.out");
+    for (int i=0; i<gs_fitted_energy.get_size(); i++) {
+      file << (1.+gs_fitted_concentration(i))/2. << " " << gs_fitted_energy(i) << endl;
+    }
+  }
+  Array<Real> gs_problem;
+  ground_state_problem(&gs_problem,ground_state,concentration,fitted_energy);
+  {
+    ofstream file("weight_sug.out");
+    int j=0;
+    for (int i=0; i<known.get_size(); i++) {
+      if (known(i)) {
+	file << in_weight(j)*(1.+gs_problem(j)) << endl;
+	j=j+1;
+      }
+      else {
+	file << 0 << endl;
+      }
+    }
+  }
+  {
+    ofstream file("outlier.out");
+    for (int i=0; i<outlier_test.get_size(); i++) {
+      file << i << " " << outlier_test(i) << endl;
+    }
+  }
+    
+  {
+    ofstream file("fit.gnu");
+    file << "plot 'energy.out' w p, 'fitted.out' w p, 'fitted_u.out' u 1:2 w p, 'gs.out' w l, 'gs_fitted.out' w l" << endl;
+    file << "pause -1" << endl;
+  }
+}
+
diff --git a/src/cvhelp.hlp b/src/cvhelp.hlp
new file mode 100644
index 0000000..a397cda
--- /dev/null
+++ b/src/cvhelp.hlp
@@ -0,0 +1,101 @@
+Help for cv
+
+Command-line options:
+
+-g: Favor cluster choices where the ground state line is correct.
+    (It is suggested to turn this feature on if you have trouble getting the
+    right ground states).
+-w: Weight structures by w/(struct_energy-gs_energy+w)
+    (recommended value: start with 1. and decrease down to about 0.010 (eV)
+    if you have trouble getting the correct ground states.
+    Default: all structure have equal weight)
+-p: Penality for structures that lie below the ground state line.
+    (recommended value: start with 1. and increase up to about 20.
+    if you have trouble getting the correct ground states.
+    Default: 0)
+
+-> corr.in
+
+table of correlations, one structure per line
+(exactly the output of corrdump)
+
+-> energy.in
+column of energy values, one per line, in the same order as in the corr.in file.
+If energy is unknown, put 'x'.
+
+-> include.in
+
+This file can be omitted.
+It gives a list of clusters than must be part of the cluster expansion.
+(Each number in this file indicates a column in the corr.in file.)
+
+-> weight.in
+
+This file can be omitted.
+It indicates the weight that must be given to each structure.
+Usually this file is copied from the weight_sug.out file obtained from a previous run.
+Each weight in this file is multiplied by
+  gs_prec/(structure_energy-ground_state_energy+gs_prec)
+(see above).
+
+-> clusters.out
+
+A list of the clusters (in the same format as generated by either maps
+or corrdump)
+
+OUTPUT FILES
+
+-> fit.out
+
+Contains the results of the fit, one structure per line and each line
+has the following information:
+  concentration energy fitted_energy weight index
+'concentration' lies between 0 and 1.
+'energy' is the true formation energy.
+'fitted_energy' is the predicted formation energy.
+'weight' is the weight of this structure in the fit.
+'index' is the structure number (not counting structure of unknown energies)
+
+-> predstr.out
+Contains the predicted energy of all structures whose true energy is unknown.
+Format: one structure per line, and each line has the following information:
+  concentration predicted_energy -1 status
+the '-1' is for compatibility with maps.
+status is 'u' (for compatibility with maps) and a 'g' is appended to status if
+ that structure is predicted to be a ground state.
+ To list all predicted ground states, type
+ grep 'g' predstr.out
+
+-> gs.out
+
+The ground states, as determined by energies given in energy.in.
+Each line is a concentration, energy pair.
+
+-> gs_fitted.out
+
+The ground states, as determined by energies predicted from
+the cluster expansion. (Structures for which the true energy is
+unknown are omitted.)
+Each line is a concentration, energy pair.
+
+-> weight_sug.out
+
+If the ground states are incorrectly predicted by the cluster expansion,
+this file contains suggested weight that should correct the problem.
+just type
+cp weight_sug.out weight.in
+and rerun the program.
+
+-> weight_used.out
+
+Weights actually used to do the fit.
+
+-> fit.gnu
+
+A gnuplot script that display all the relevant information.
+Just type:
+gnuplot fit.gnu
+
+-> eci.out
+
+The values of the fitted eci, in the same order as in the corr.in file.
diff --git a/src/dispatch.c++ b/src/dispatch.c++
new file mode 100644
index 0000000..e1152c3
--- /dev/null
+++ b/src/dispatch.c++
@@ -0,0 +1,51 @@
+#include <stdio.h>
+#include <mpi.h>
+#include <stdlib.h>
+#include <fstream.h>
+#include "misc.h"
+#include "array.h"
+#include "stringo.h"
+#include "mpiinterf.h"
+
+main(int argc, char **argv)
+{
+  MyMPIobj.init(argc,argv);
+  MyMPIobj.barrier();
+
+  if (MyMPIobj.is_root()) {
+    ifstream file(argv[1]);
+    Array<int> done(MyMPIobj.numproc-1);
+    zero_array(&done);
+    int numdone=0;
+    while (numdone<MyMPIobj.numproc-1) {
+      int who;
+      //cout << "check" << endl;
+      MyMPI_RecvStream(&who,MPI_ANY_SOURCE,0);
+      //cout << "got " << who << endl;
+      char buf[MAX_LINE_LEN];
+      char c;
+      file.get(buf,MAX_LINE_LEN-1);
+      file.get(c);
+      AutoString str(buf);
+      //cout << "read:" << strlen(buf) << ":" << buf << endl;
+      MyMPI_SendStream(&str,who,who);
+      if (strlen(buf)==0) {
+	done(who-1)=1;
+	numdone++;
+      }
+    }
+  }
+  else {
+    while (1) {
+      MyMPI_SendStream(&(MyMPIobj.id),0,0);
+      //      cout << "sent to root" << MyMPIobj.id << endl;
+      AutoString str;
+      MyMPI_RecvStream(&str,0,MyMPIobj.id);
+      if (str.len()==0) break;
+      cout << "dispatch: Process " << MyMPIobj.id << " of " << MyMPIobj.numproc-1 << " is running " << str << endl;
+      system(str);
+    }
+  }
+  MPI_Barrier(MPI_COMM_WORLD);
+  cout << "All done." << endl;
+}
diff --git a/src/doallvc b/src/doallvc
new file mode 100755
index 0000000..d059b5a
--- /dev/null
+++ b/src/doallvc
@@ -0,0 +1,6 @@
+#!/bin/sh
+for num in 0 1 2 3 4 5 6 7 8 9 10 11 12 13
+do
+  ./vctriv -l=../../conf/tms2013/bccaug.in -v=0.1 -s=5000 -n=${num} > ../../conf/tms2013/vcbcc${num}.out
+done
+sspp < bccaug.sspp | cellcvrt.exe -ss=1 -c | tail -n +7 > bccaugsup.out
diff --git a/src/dqmc.c++ b/src/dqmc.c++
new file mode 100644
index 0000000..9c39835
--- /dev/null
+++ b/src/dqmc.c++
@@ -0,0 +1,70 @@
+#include "normal.h"
+
+class FuncofVector {
+public:
+  Real operator ()(const Array<Real> &) {return 0};
+};
+
+void iterate_QMC(Array<Array<Real> > *pnew_walker, const Array<Array<Real> > &walker, int *pnegbeg, Real *pweight, const FuncofVector &pot, Real spread, Real mult, Real tol2, int nequil) {
+  int negbeg=*pnegbeg;
+  Real weight=*pweight;
+  int n=walker.get_size();
+  int d=walker(0).get_size();
+  Array<int> anihi(n);
+  zero_array(&anihi);
+  for (int i=0; i<negbeg; i++) {
+    for (int j=negbeg; j<n; j++) {
+      if (!anihi(j) && dist2(walker(i),walker(j))<tol2) {
+	anihi(i)=1;
+	anihi(j)=1;
+	break;
+      }
+    }
+  }
+  Real newweight=0.;
+  int nanihi=0;
+  for (int i=0; i<n; i++) {
+    nanihi+=anihi(i);
+    newweight+=pot(walker(i));
+  }
+  ??(Real)nanihi/(Real)n;
+  newweight/=(Real)n;
+  //  pnew_walker->resize(n);
+  int ipos=0;
+  int ineg=n-1;
+  int equil=nequil;
+  int i=random(n);
+  while (ipos<ineg) {
+    int newi=random(n);
+    if (!anihi(newi) && uniform01() < (pot(walker(newi))/pot(walker(i)))) {i=newi;}
+    if (equil>0) {
+      equil--;
+    }
+    else {
+      int j=(i<negbeg ? ipos : ineg);
+      for (int k=0; k<d; k++) {
+	(*pnew_walker)(j)(k)=walker(i)+spread*rndnormal();
+      }
+      if (i<negbeg) {ipos++;} else {ineg--;}
+    }
+  }
+}
+
+class MyPotential: public FuncofVector {
+  Real operator()(const Array<Real> &x) const {
+    return (ipow(x(0),2)+ipow(x(1),2));
+  }
+};
+
+int main (int argc char *argv[]) {
+  Real spread=0.1;
+  int nwalker=1000;
+  Real tol2=0.1;
+  int nequil=100;
+  Array<Array<Real> > *pwalkers=new Array<Array<Real> >(nwalker);
+  Array<Array<Real> > *pnew_walkers=new Array<Array<Real> >(nwalker);
+  int negbeg;??
+    MyPotential mypotential;
+  iterate_QMC(pnew_walker, *pwalker,negbeg,&mypotential,spread,tol2,nequil);
+  swap(&pwalker,&pnew_walker);
+}
diff --git a/src/drawpd.c++ b/src/drawpd.c++
new file mode 100644
index 0000000..cce37a8
--- /dev/null
+++ b/src/drawpd.c++
@@ -0,0 +1,686 @@
+#include "drawpd.h"
+
+MF_ThermoData::MF_ThermoData(void): PhaseThermoData() {}
+
+MF_ThermoData::MF_ThermoData(  const Structure &lattice, const SpaceGroup &space_group,
+                  const Structure &str,
+                  const LinkedList<ArrayrVector3d> &cluster_list, const LinkedList<Real> &eci_list): PhaseThermoData() {
+    init(lattice,space_group,str,cluster_list,eci_list);
+  }
+
+void MF_ThermoData::init(const Structure &lattice, const SpaceGroup &space_group,
+                  const Structure &str,
+                  const LinkedList<ArrayrVector3d> &cluster_list, const LinkedList<Real> &eci_list) {
+  cur_phase=this;
+
+  volume=str.atom_pos.get_size();
+  max_flip=2.0;
+
+  E_ref=find_empty_eci(cluster_list,eci_list)/(Real)(lattice.atom_pos.get_size());
+  ideal_spin.resize(str.atom_type.get_size());
+  for (int i=0; i<ideal_spin.get_size(); i++) {ideal_spin(i)=(Real)str.atom_type(i);}
+  clusters.resize(str.atom_pos.get_size());
+  eci.resize(str.atom_pos.get_size());
+  rMatrix3d inv_cell=!str.cell;
+  for (int s=0; s<str.atom_pos.get_size(); s++) {
+    Array<ArrayrVector3d> o_cluster;
+    Array<Real> o_eci;
+    find_clusters_overlapping_site(&o_cluster,&o_eci,
+                  str.atom_pos(s),lattice,space_group,cluster_list,eci_list,1);
+    clusters(s).resize(o_cluster.get_size());
+    eci(s).resize(o_eci.get_size());
+    for (int c=0; c<o_cluster.get_size(); c++) {
+      clusters(s)(c).resize(o_cluster(c).get_size()-1);
+      eci(s)(c)=o_eci(c);
+      for (int i=1; i<o_cluster(c).get_size(); i++) {
+        clusters(s)(c)(i-1)=which_atom(str.atom_pos,o_cluster(c)(i),inv_cell);
+      }
+    }
+  }
+}
+
+  void MF_ThermoData::set_T_mu(Real T, Real mu) {
+    Array<Real> spin=ideal_spin;
+    Array<Real> dE(spin.get_size());
+    Real max_diff=MAXFLOAT;
+    int iter=0;
+    while (max_diff>spin_precision && iter<10000) {
+      iter++;
+      for (int s=0; s<spin.get_size(); s++) {
+        dE(s)=-mu;
+        for (int c=0; c<eci(s).get_size(); c++) {
+          Real spin_product=1.;
+          for (int i=0; i<clusters(s)(c).get_size(); i++) {
+            spin_product*=spin(clusters(s)(c)(i));
+          }
+          dE(s)+=eci(s)(c)*spin_product;
+        }
+      }
+      max_diff=0.;
+      for (int s=0; s<spin.get_size(); s++) {
+        Real new_spin;
+	if (-2.*dE(s) > 1e2*T) {
+	  new_spin=spin(s);
+	}
+	else {
+	  new_spin=(-1.+1.*exp(-2.*dE(s)/T))/(1.+exp(-2.*dE(s)/T));
+	}
+        new_spin=(new_spin+spin(s))/2.;
+        max_diff=MAX(max_diff,fabs(new_spin-spin(s)));
+        spin(s)=new_spin;
+      }
+    }
+    Real flip=0.;
+    for (int i=0; i<spin.get_size(); i++) {
+      flip=MAX(flip,fabs(ideal_spin(i)-spin(i)));
+    }
+    if (flip>max_flip) {
+      cur_x=0;
+      for (int s=0; s<spin.get_size(); s++) {
+        cur_x+=spin(s);
+      }
+      cur_x/=volume;
+      cur_phi=MAXFLOAT;
+    }
+    else {
+      cur_x=0.;
+      cur_phi=0.;
+      for (int s=0; s<spin.get_size(); s++) {
+        cur_x+=spin(s);
+	cur_phi+=-mu*spin(s);
+	for (int c=0; c<clusters(s).get_size(); c++) {
+	  Real prod=spin(s);
+	  for (int i=0; i<clusters(s)(c).get_size(); i++) {
+	    prod*=spin(clusters(s)(c)(i));
+	  }
+	  cur_phi+=eci(s)(c)*prod/(clusters(s)(c).get_size()+1);
+	}
+      }
+      if (T>0) {
+	for (int s=0; s<spin.get_size(); s++) {
+	  cur_phi+=-T*log(exp(-(1-spin(s))*dE(s)/T)+exp(-(-1-spin(s))*dE(s)/T));
+	}
+      }
+      cur_x/=volume;
+      cur_phi=cur_phi/volume+E_ref;
+    }
+  }
+
+  void MF_ThermoData::read(istream &file) {
+    file >> volume;
+    file >> ideal_spin;
+    file >> clusters;
+    file >> eci;
+    file >> max_flip;
+    file >> E_ref;
+  }
+
+  void MF_ThermoData::write(ostream &file) {
+    file << object_label() << endl;
+    file << volume << endl;
+    file << ideal_spin << endl;
+    file << clusters << endl;
+    file << eci << endl;
+    file << max_flip << endl;
+    file << E_ref << endl;
+  }
+
+Real MF_ThermoData::spin_precision=1e-3;
+
+LTE_ThermoData::LTE_ThermoData(void): PhaseThermoData() {}
+
+LTE_ThermoData::LTE_ThermoData(const Structure &lattice,
+			       const SpaceGroup &space_group,
+			       const Structure &str,
+			       const LinkedList<ArrayrVector3d> &cluster_list,
+			       const LinkedList<Real> &eci_list): PhaseThermoData() {
+    init(lattice,space_group,str,cluster_list,eci_list);
+}
+
+void LTE_ThermoData::init(const Structure &lattice,
+		     const SpaceGroup &space_group,
+		     const Structure &str,
+		     const LinkedList<ArrayrVector3d> &cluster_list,
+		     const LinkedList<Real> &eci_list) {
+  cur_phase=this;
+
+  x0=0.;
+  volume=str.atom_pos.get_size();
+  E0=volume*find_empty_eci(cluster_list,eci_list)/(Real)(lattice.atom_pos.get_size());
+
+  dE.resize(str.atom_pos.get_size());
+  dx.resize(str.atom_pos.get_size());
+  zero_array(&(dE));
+  zero_array(&(dx));
+
+  rMatrix3d inv_cell=!str.cell;
+  for (int s=0; s<str.atom_pos.get_size(); s++) {
+    dx(s)=-2*str.atom_type(s);
+    x0+=str.atom_type(s);
+    Array<ArrayrVector3d> o_cluster;
+    Array<Real> o_eci;
+    find_clusters_overlapping_site(&o_cluster,&o_eci,
+                  str.atom_pos(s),lattice,space_group,cluster_list,eci_list,1);
+    for (int c=0; c<o_cluster.get_size(); c++) {
+      int prod=str.atom_type(s);
+      for (int i=1; i<o_cluster(c).get_size(); i++) {
+        int atom=which_atom(str.atom_pos,o_cluster(c)(i),inv_cell);
+        prod*=str.atom_type(atom);
+      }
+      dE(s)+=-2.*(Real)prod*o_eci(c);
+      E0+=(Real)prod*o_eci(c)/(Real)(o_cluster(c).get_size());
+    }
+  }
+}
+
+  void LTE_ThermoData::set_T_mu(Real T, Real mu) {
+    if (T==0) {
+      cur_phi=(E0-mu*x0)/volume;
+      cur_x=x0/volume;
+      cur_E=E0/volume;
+    }
+    else {
+      cur_phi=MAXFLOAT;
+      cur_x=x0/volume;
+      cur_E=E0/volume;
+      Real num=x0;
+      Real numE=0.;
+      Real den=0.;
+      for (int i=0; i<dE.get_size(); i++) {
+	Real dF=dE(i)-mu*dx(i);
+	if (T>dF) return;
+	if (dF/T < 20) {
+	  Real b=exp(-dF/T);
+	  num+=dx(i)*b;
+	  numE+=dF*b;
+	  den+=b;
+	}
+      }
+      cur_phi=(E0-mu*x0-T*den)/volume;
+      cur_x=num/volume;
+      cur_E=(E0-mu*x0+numE)/volume;
+    }
+  }
+
+  Real LTE_ThermoData::E(Real T, Real mu) {
+    set_T_mu(T,mu);
+    return cur_E;
+  }
+
+  void LTE_ThermoData::read(istream &file) {
+    file >> E0;
+    file >> x0;
+    file >> volume;
+    file >> dE;
+    file >> dx;
+  }
+
+  void LTE_ThermoData::write(ostream &file) {
+    file << object_label() << endl;
+    file << E0 << endl;
+    file << x0 << endl;
+    file << volume << endl;
+    file << dE << endl;
+    file << dx << endl;
+  }
+
+  Real HTE_ThermoData::F_of_x(Real T, Real x) {
+    Real e=0;
+    for (int i=0; i<poly_x.get_size(); i++) {
+      e+=poly_x(i)*ipow(x,i);
+    }
+    if (x<-1.+zero_tolerance || x>1.-zero_tolerance) {
+      return e;
+    }
+    return e+T*((1+x)*log(1+x)+(1-x)*log(1-x)-2.*log(2.))/2.;
+  }
+
+  Real HTE_ThermoData::mu_of_x(Real T, Real x) {
+    if ((1.-fabs(x))<zero_tolerance) return (x<0 ? -MAXFLOAT : MAXFLOAT);
+    Real de=0;
+    for (int i=1; i<poly_x.get_size(); i++) {
+      de+=poly_x(i)*ipow(x,i-1)*(Real)i;
+    }
+    return de+T*log((1+x)/(1-x))/2.;
+  }
+
+  Real HTE_ThermoData::x_of_mu(Real T, Real mu) {
+    Real x=0.;
+    Real oldx=0.;
+    Real side=( mu_of_x(T,x)>mu ? -1 : 1);
+    while ( side*(mu-mu_of_x(T,x)) > 0. ) {
+      oldx=x;
+      x=(side+x)/2.;
+    }
+    Real min_x=MIN(x,oldx);
+    Real max_x=MAX(x,oldx);
+    while ((max_x-min_x)>dx) {
+      Real x=(max_x+min_x)/2.;
+      if (mu_of_x(T,x)>mu) {
+        max_x=x;
+      }
+      else {
+        min_x=x;
+      }
+    }
+    return (max_x+min_x)/2.;
+  }
+
+HTE_ThermoData::HTE_ThermoData(void): PhaseThermoData() {cur_phase=this;}
+
+HTE_ThermoData::HTE_ThermoData(const Structure &lattice,
+			       const SpaceGroup &space_group,
+			       const Structure &str,
+			       const LinkedList<ArrayrVector3d> &cluster_list,
+			       const LinkedList<Real> &eci_list): PhaseThermoData() {
+    init(lattice,space_group,str,cluster_list,eci_list);
+}
+
+void HTE_ThermoData::init(const Structure &lattice,
+		     const SpaceGroup &space_group,
+		     const Structure &str,
+		     const LinkedList<ArrayrVector3d> &cluster_list,
+		     const LinkedList<Real> &eci_list) {
+  simple_init(lattice.atom_pos.get_size(),space_group,cluster_list,eci_list);
+}
+
+void HTE_ThermoData::simple_init(int atom_per_unit_cell,
+			    const SpaceGroup &space_group,
+			    const LinkedList<ArrayrVector3d> &cluster_list,
+			    const LinkedList<Real> &eci_list) {
+    cur_phase=this;
+    int max_size=0;
+    LinkedListIterator<ArrayrVector3d> c(cluster_list);
+    for (; c; c++) {
+      max_size=MAX(max_size,c->get_size());
+    }
+    LinkedListIterator<Real> e(eci_list);
+    poly_x.resize(max_size+1);
+    zero_array(&poly_x);
+    c.init(cluster_list);
+    for (; c; c++,e++) {
+      poly_x(c->get_size())+=(*e)*(Real)calc_multiplicity(*c,space_group.cell,space_group.point_op,space_group.trans)/(Real)atom_per_unit_cell;
+    }
+  }
+
+  void HTE_ThermoData::set_T_mu(Real T, Real mu) {
+    cur_x=x_of_mu(T,mu);
+    cur_phi=F_of_x(T,cur_x)-mu*cur_x;
+  }
+
+  void HTE_ThermoData::read(istream &file) {
+    file >> poly_x;
+  }
+
+  void HTE_ThermoData::write(ostream &file) {
+    file << object_label() << endl;
+    file << poly_x;
+  }
+
+Real HTE_ThermoData::dx=1e-3;
+
+  SampledThermoData::SampledThermoData(void): PhaseThermoData() {}
+
+  SampledThermoData::SampledThermoData(Real _T0, Real _dT, const Array<Real> &_mu0,
+                     Real _dmu, const Array<ArrayReal> &_xs,
+                     const Array<ArrayReal> &_phis):
+    PhaseThermoData(), T0(_T0), dT(_dT), mu0(_mu0), dmu(_dmu), xs(_xs), phis(_phis) {
+    cur_phase=this;
+  }
+
+  void SampledThermoData::set_T_mu(Real T, Real mu) {
+    cur_phi=MAXFLOAT;
+    cur_x=0.;
+    int iT=(int)floor((T-T0)/dT);
+    if (iT<0 || iT>=mu0.get_size()-1) return;
+    Real fT=(T-T0-(Real)iT*dT)/dT;
+    int imu[2];
+    for (int l=0; l<2; l++) {
+      imu[l]=(int)floor((mu-mu0(iT+l))/dmu);
+      if (imu[l]<0) {
+        cur_x=xs(iT+l)(0);
+        return;
+      }
+      if (imu[l]>=xs(iT+l).get_size()-1) {
+        cur_x=xs(iT+l)(xs(iT+l).get_size()-1);
+        return;
+      }
+    }
+    Real fmu=(mu-(mu0(iT)+imu[0]*dmu))/dmu;
+    cur_x  =(1-fT)*((1-fmu)*xs(iT  )(imu[0])+fmu*xs(iT  )(imu[0]+1))
+            +  fT *((1-fmu)*xs(iT+1)(imu[1])+fmu*xs(iT+1)(imu[1]+1));
+    cur_phi=(1-fT)*((1-fmu)*phis(iT  )(imu[0])+fmu*phis(iT  )(imu[0]+1))
+            +  fT *((1-fmu)*phis(iT+1)(imu[1])+fmu*phis(iT+1)(imu[1]+1));
+  }
+
+  void SampledThermoData::read(istream &file) {
+    file >> T0;
+    file >> dT;
+    file >> mu0;
+    file >> dmu;
+    file >> xs;
+    file >> phis;
+  }
+
+  void SampledThermoData::write(ostream &file) {
+    file << object_label() << endl;
+    file << T0 << endl;
+    file << dT << endl;
+    file << mu0 << endl;
+    file << dmu << endl;
+    file << xs << endl;
+    file << phis << endl;
+  }
+
+  PhaseThermoData* PhaseListT::find_phase(Real T) {
+    LinkedListIterator<PhaseThermoData> i(list);
+    LinkedListIterator<Real> j(T_limit);
+    while (j && (*j)<T) {i++; j++;}
+    return i;
+  }
+
+  PhaseListT::PhaseListT(void): PhaseThermoData(), list() {cur_phase=this;}
+
+  PhaseThermoData *PhaseListT::add_phase(PhaseThermoData *phase, Real Tmax) {
+    list << phase;
+    T_limit << new Real(Tmax);
+    return phase;
+  }
+
+  void PhaseListT::set_T_mu(Real T, Real mu) {
+    PhaseThermoData *phase=find_phase(T);
+    if (!phase) {
+      cur_phi=MAXFLOAT;
+      cur_x=0;
+      return;
+    }
+    phase->set_T_mu(T,mu);
+    cur_phi=phase->phi();
+    cur_x=phase->x();
+  }
+
+  void PhaseListT::read(istream &file) {
+    int size;
+    file >> size;
+    for (int i=0; i<size; i++) {
+      Real T;
+      file >> T;
+      T_limit << new Real(T);
+    }
+    for (int i=0; i<size; i++) {
+      PhaseThermoData *phase=read_phase(file);
+      list << phase;
+    }
+  }
+
+  void PhaseListT::write(ostream &file) {
+    file << object_label() << endl;
+    file << list.get_size() << endl;
+    LinkedListIterator<Real> iT(T_limit);
+    for ( ; iT; iT++) {
+      file << *iT << endl;
+    }
+    LinkedListIterator<PhaseThermoData> il(list);
+    for ( ; il; il++) {
+      il->write(file);
+    }
+  }
+
+  PhaseThermoData* PhaseList::find_phase(Real T, Real mu) {
+    LinkedListIterator<PhaseThermoData> i(list);
+    Real min_phi=MAXFLOAT;
+    PhaseThermoData *phase=NULL;
+    for (; i; i++) {
+      if (i->phi(T,mu)<min_phi) {
+        min_phi=i->phi();
+        phase=i;
+      }
+    }
+    return phase;
+  }
+
+  PhaseList::PhaseList(void): PhaseThermoData(), list() {cur_phase=this;}
+
+  PhaseThermoData *PhaseList::add_phase(PhaseThermoData *phase) {
+    list << phase;
+    return phase;
+  }
+
+  void PhaseList::set_T_mu(Real T, Real mu) {
+    PhaseThermoData *phase=find_phase(T,mu);
+    phase->set_T_mu(T,mu);
+    cur_phi=phase->phi();
+    cur_x=phase->x();
+  }
+
+  void PhaseList::read(istream &file) {
+    int size;
+    file >> size;
+    for (int i=0; i<size; i++) {
+      PhaseThermoData *phase=read_phase(file);
+      list << phase;
+    }
+  }
+
+  void PhaseList::write(ostream &file) {
+    file << object_label() << endl;
+    file << list.get_size() << endl;
+    LinkedListIterator<PhaseThermoData> il(list);
+    for ( ; il; il++) {
+      il->write(file);
+    }
+  }
+
+  MiscibilityGap::MiscibilityGap(void): PhaseThermoData() {hi=NULL; lo[0]=NULL; lo[1]=NULL;}
+
+  MiscibilityGap::MiscibilityGap(PhaseThermoData *_hi, PhaseThermoData *_lo0, PhaseThermoData *_lo1): PhaseThermoData() {
+    hi=_hi;
+    lo[0]=_lo0;
+    lo[1]=_lo1;
+  }
+
+  MiscibilityGap::~MiscibilityGap() {delete hi; delete lo[0]; delete lo[1];}
+
+  void MiscibilityGap::set_T_mu(Real T, Real mu) {
+    if (lo[0]->phi(T,mu) < lo[1]->phi(T,mu)) {
+      if (hi->phi(T,mu) < lo[0]->phi(T,mu))
+	cur_phase=hi;
+      else
+        cur_phase=lo[0];
+    }
+    else {
+      if (hi->phi(T,mu) < lo[1]->phi(T,mu))
+	cur_phase=hi;
+      else
+        cur_phase=lo[1];
+    }
+    cur_phi=cur_phase->phi();
+    cur_x=cur_phase->x();
+  }
+
+  void MiscibilityGap::read(istream &file) {
+    hi=read_phase(file);
+    lo[0]=read_phase(file);
+    lo[1]=read_phase(file);
+  }
+
+  void MiscibilityGap::write(ostream &file) {
+    file << object_label() << endl;
+    hi->write(file);
+    lo[0]->write(file);
+    lo[1]->write(file);
+  }
+
+  PhaseObjectList::PhaseObjectList(void): list() {
+    list << new MF_ThermoData() << new LTE_ThermoData() 
+         << new HTE_ThermoData() << new SampledThermoData()
+         << new PhaseListT()  << new PhaseList()
+         << new MiscibilityGap();
+  }
+
+PhaseObjectList phaseobjectlist;
+
+PhaseThermoData *read_phase(istream &file) {
+  char buf[MAX_LINE_LEN];
+  buf[0]=0;
+  do {
+    file.get(buf,MAX_LINE_LEN-1);
+    file.get();
+  } while (strlen(buf)==0);
+  if (file.eof()) return NULL;
+  LinkedListIterator<PhaseThermoData> i(phaseobjectlist.list);
+  for ( ;i; i++) {
+    if (strcmp(buf,i->object_label())==0) {
+      PhaseThermoData *phase=i->new_object();
+      phase->read(file);
+      return phase;
+    }
+  }
+  return NULL;
+}
+
+Real tiny_phi=1e-4;
+
+void recurse_phase_boundaries(LinkedList<PhaseBoundary> *pb_list, const LinkedList<PhaseThermoData> &phases, Real T, Real mu0, Real mu1, Real dx) {
+  LinkedListIterator<PhaseThermoData> a(phases);
+  PhaseThermoData *phase[2]={NULL,NULL};
+  Real phi[2]={MAXFLOAT,MAXFLOAT};
+  for ( ; a; a++) {
+    if (a->phi(T,mu0)<phi[0]-tiny_phi) {
+      phase[0]=a;
+      phi[0]=a->phi(T,mu0);
+    }
+    if (a->phi(T,mu1)<phi[1]-tiny_phi) {
+      phase[1]=a;
+      phi[1]=a->phi(T,mu1);
+    }
+  }
+  if (phase[0]!=phase[1] ||
+      (phase[0]==phase[1] && phase[0]->get_sub_phase(T,mu0)!=phase[1]->get_sub_phase(T,mu1))
+     ) {
+    Real mu;
+    Real phi0=phase[0]->phi(T,mu0);
+    Real phi1=phase[1]->phi(T,mu1);
+    Real x0=phase[0]->x(T,mu0);
+    Real x1=phase[1]->x(T,mu1);
+    //    cout << phi0 << " " << x0 << " " << phi1 << " " << x1 << endl;
+    mu=((phi1+x1*mu1)-(phi0+x0*mu0))/(x1-x0);
+    //    cout << mu0 << " " << mu << " " << mu1 << endl;
+    if (mu<mu0+0.1*(mu1-mu0) || mu>mu1-0.1*(mu1-mu0)) {
+      mu=(mu0+mu1)/2.;
+    }
+    if (fabs(phase[0]->x(T,mu0) - phase[0]->x(T,mu0-(mu-mu0))) < dx && fabs(phase[1]->x(T,mu1) - phase[1]->x(T,mu1+(mu1-mu))) < dx ) {
+      PhaseBoundary *pb=new PhaseBoundary;
+        pb->x[0]=phase[0]->x(T,mu0);
+        pb->x[1]=phase[1]->x(T,mu1);
+        pb->phase[0]=phase[0];
+        pb->phase[1]=phase[1];
+        (*pb_list) << pb;
+    }
+    else {
+        recurse_phase_boundaries(pb_list, phases,T,mu0,mu,dx);
+        recurse_phase_boundaries(pb_list, phases,T,mu,mu1,dx);
+    }
+  }
+}
+
+void calc_phase_boundaries(LinkedList<PhaseBoundary> *pb_list, const LinkedList<PhaseThermoData> &phases,
+                           Real T, Real dx, const Array<Real> &mu_hints) {
+  for (int i=1; i<mu_hints.get_size(); i++) {
+    recurse_phase_boundaries(pb_list, phases,T,mu_hints[i-1],mu_hints[i],dx);
+  }
+}
+
+int same_phases(const LinkedList<PhaseBoundary> &pb_list1, const LinkedList<PhaseBoundary> &pb_list2) {
+  LinkedListIterator<PhaseBoundary> i1(pb_list1);
+  LinkedListIterator<PhaseBoundary> i2(pb_list2);
+  for (; i1 && i2; i1++, i2++) {
+    if (i1->phase[0]!=i2->phase[0] || i1->phase[1]!=i2->phase[1]) break;
+  }
+  if (i1 || i2) {
+    return 0;
+  }
+  else {
+    return 1;
+  }
+}
+
+void add_one_T(LinkedList<TwoPhaseRegion> *two_phase_list, Real T, const LinkedList<PhaseBoundary> &pb_list) {
+  LinkedListIterator<PhaseBoundary> i(pb_list);
+  for (; i; i++) {
+    LinkedListIterator<TwoPhaseRegion> j(*two_phase_list);
+    for (; j; j++) {
+      if (i->phase[0]==j->phase[0] && i->phase[1]==j->phase[1]) {
+        break;
+      }
+    }
+    if (!j) {
+      TwoPhaseRegion *tpr=new TwoPhaseRegion;
+      tpr->phase[0]=i->phase[0];
+      tpr->phase[1]=i->phase[1];
+      two_phase_list->add(tpr,j);
+    }
+    Array<Real> *conc=new Array<Real>(2);
+    (*conc)(0)=i->x[0];
+    (*conc)(1)=i->x[1];
+    j->x_list << conc;
+    j->T_list << new Real(T);
+  }
+}
+
+void calc_phase_boundaries(LinkedList<TwoPhaseRegion> *two_phase_list, const LinkedList<PhaseThermoData> &phases,
+                           Real dT, Real dx, const Array<Real> &mu_hints) {
+  LinkedList<PhaseBoundary> old_pb_list;
+  LinkedList<PhaseBoundary> pb_list;
+  calc_phase_boundaries(&old_pb_list, phases,dT,dx,mu_hints);
+  Real T=2*dT;
+  while (1) {
+    calc_phase_boundaries(&pb_list, phases,T,dx,mu_hints);
+    if (!same_phases(pb_list,old_pb_list)) {
+      LinkedListIterator<PhaseBoundary> i(old_pb_list);
+      LinkedListIterator<PhaseBoundary> j(old_pb_list);
+      j++;
+      while (j) {
+        LinkedListIterator<PhaseBoundary> k(pb_list);
+        for ( ; k; k++) {
+          if (k->phase[0]==i->phase[1] || k->phase[1]==i->phase[1]) break;
+        }
+        if (!k) {
+          Real mean=(i->x[1] + j->x[0])/2.;
+          i->x[1]=mean;
+          j->x[0]=mean;
+        }
+        i++;
+        j++;
+      }
+      add_one_T(two_phase_list, T,old_pb_list);
+    }
+    add_one_T(two_phase_list, T,pb_list);
+    if (pb_list.get_size()==0) break;
+    T+=dT;
+    old_pb_list.delete_all();
+    transfer_list(&old_pb_list,&pb_list);
+  }
+}
+
+void write_phase_diagram(const LinkedList<TwoPhaseRegion> &two_phase_list, ostream &file) {
+  LinkedListIterator<TwoPhaseRegion> i(two_phase_list);
+  for (; i; i++) {
+    Array<ArrayReal> x;
+    Array<Real> T;
+    LinkedList_to_Array(&x,i->x_list);
+    LinkedList_to_Array(&T,i->T_list);
+    for (int j=0; j<T.get_size(); j++) {
+      file << x(j)(0) << " " << T(j) << endl;
+    }
+    for (int j=T.get_size()-1; j>=0; j--) {
+      file << x(j)(1) << " " << T(j) << endl;
+    }
+    file << endl;
+  }
+}
+
+Real E_from_phi(Real T, Real mu, PhaseThermoData *p) {
+  Real dT=MIN(T,1e-3);
+  return p->phi(T,mu)-T*(p->phi(T+dT,mu)-p->phi(T-dT,mu))/(2*dT);
+}
diff --git a/src/drawpd.hh b/src/drawpd.hh
new file mode 100644
index 0000000..64f1e66
--- /dev/null
+++ b/src/drawpd.hh
@@ -0,0 +1,218 @@
+#ifndef _DRAWPD_H_
+#define _DRAWPD_H_
+
+#include <fstream.h>
+#include "arraylist.h"
+#include "calccorr.h"
+
+class PhaseThermoData {
+protected:
+  Real cur_phi;
+  Real cur_x;
+  PhaseThermoData *cur_phase;
+public:
+  PhaseThermoData(void) {}
+  virtual void set_T_mu(Real T, Real mu) {}
+  virtual void read(istream &file) {}
+  virtual void write(ostream &file) {}
+  virtual char *object_label(void) {return "";}
+  virtual PhaseThermoData *new_object(void) {return this;}
+  virtual void init(  const Structure &lattice, const SpaceGroup &space_group,
+		      const Structure &str,
+		      const LinkedList<ArrayrVector3d> &cluster_list,
+		      const LinkedList<Real> &eci_list) {}
+  Real phi(void) {return cur_phi;}
+  Real x(void) {return cur_x;}
+  PhaseThermoData* get_sub_phase(void) {return cur_phase;}
+  Real phi(Real T, Real mu) {set_T_mu(T,mu); return cur_phi;}
+  Real x(Real T, Real mu) {set_T_mu(T,mu); return cur_x;}
+  PhaseThermoData* get_sub_phase(Real T, Real mu) {set_T_mu(T,mu); return cur_phase;}
+};
+
+class MF_ThermoData: public PhaseThermoData {
+ protected:
+  static Real spin_precision;
+  Real volume;
+  Real max_flip;
+  Array<Real> ideal_spin;
+  Array<ArrayArrayint> clusters;
+  Array<ArrayReal> eci;
+  Real E_ref;
+ public:
+  MF_ThermoData(void);
+  MF_ThermoData(  const Structure &lattice, const SpaceGroup &space_group,
+                  const Structure &str,
+                  const LinkedList<ArrayrVector3d> &cluster_list,
+		  const LinkedList<Real> &eci_list);
+  void init(  const Structure &lattice, const SpaceGroup &space_group,
+	      const Structure &str,
+	      const LinkedList<ArrayrVector3d> &cluster_list,
+	      const LinkedList<Real> &eci_list);
+  void set_T_mu(Real T, Real mu);
+  void read(istream &file);
+  void write(ostream &file);
+  char *object_label(void) {return "MF";}
+  PhaseThermoData *new_object(void) {return new MF_ThermoData();}
+};
+
+class LTE_ThermoData: public PhaseThermoData {
+ public:
+  Real E0;
+  Real x0;
+  Real volume;
+  Array<Real> dE;
+  Array<Real> dx;
+  Real cur_E;
+ public:
+  LTE_ThermoData(void);
+  LTE_ThermoData( const Structure &lattice, const SpaceGroup &space_group,
+                  const Structure &str,
+                  const LinkedList<ArrayrVector3d> &cluster_list, const LinkedList<Real> &eci_list);
+  void init(  const Structure &lattice, const SpaceGroup &space_group,
+	      const Structure &str,
+	      const LinkedList<ArrayrVector3d> &cluster_list,
+	      const LinkedList<Real> &eci_list);
+  void set_T_mu(Real T, Real mu);
+  Real E(Real T, Real mu);
+  Real E(void) {return cur_E;}
+  void read(istream &file);
+  void write(ostream &file);
+  char *object_label(void) {return "LTE";}
+  PhaseThermoData *new_object(void) {return new LTE_ThermoData();}
+};
+
+class HTE_ThermoData: public PhaseThermoData {
+ protected:
+  Array<Real> poly_x;
+  static Real dx;
+  // protected:
+ public:
+  Real F_of_x(Real T, Real x);
+  Real mu_of_x(Real T, Real x);
+  Real x_of_mu(Real T, Real mu);
+ public:
+  HTE_ThermoData(void);
+  HTE_ThermoData(const Structure &lattice,
+		 const SpaceGroup &space_group,
+		 const Structure &str,
+		 const LinkedList<ArrayrVector3d> &cluster_list,
+		 const LinkedList<Real> &eci_list);
+  void init(  const Structure &lattice, const SpaceGroup &space_group,
+	      const Structure &str,
+	      const LinkedList<ArrayrVector3d> &cluster_list,
+	      const LinkedList<Real> &eci_list);
+  void simple_init(int atom_per_unit_cell, const SpaceGroup &space_group,
+	      const LinkedList<ArrayrVector3d> &cluster_list, const LinkedList<Real> &eci_list);
+  void set_T_mu(Real T, Real mu);
+  void read(istream &file);
+  void write(ostream &file);
+  char *object_label(void) {return "HTE";}
+  PhaseThermoData *new_object(void) {return new HTE_ThermoData();}
+};
+
+class SampledThermoData: public PhaseThermoData {
+  Real T0;
+  Real dT;
+  Array<Real> mu0;
+  Real dmu;
+  Array<ArrayReal> xs;
+  Array<ArrayReal> phis;
+ public:
+  SampledThermoData(void);
+  SampledThermoData(Real _T0, Real _dT, const Array<Real> &_mu0,
+                     Real _dmu, const Array<ArrayReal> &_xs,
+                     const Array<ArrayReal> &_phis);
+  void set_T_mu(Real T, Real mu);
+  void read(istream &file);
+  void write(ostream &file);
+  char *object_label(void) {return "TAB";}
+  PhaseThermoData *new_object(void) {return new SampledThermoData();}
+  const Array<Real> & get_mu_data(void) {return mu0;}
+  const Array<ArrayReal> & get_x_data(void) {return xs;}
+  const Array<ArrayReal> & get_phi_data(void) {return phis;}
+};
+
+class PhaseListT: public PhaseThermoData {
+ protected:
+  LinkedList<PhaseThermoData> list;
+  LinkedList<Real> T_limit;
+ protected:
+  PhaseThermoData* find_phase(Real T);
+ public:
+  PhaseListT(void);
+  PhaseThermoData *add_phase(PhaseThermoData *phase, Real Tmax=MAXFLOAT);
+  void set_T_mu(Real T, Real mu);
+  void read(istream &file);
+  void write(ostream &file);
+  char *object_label(void) {return "lstT";}
+  PhaseThermoData *new_object(void) {return new PhaseListT();}
+};
+
+class PhaseList: public PhaseThermoData {
+ protected:
+  LinkedList<PhaseThermoData> list;
+ protected:
+  PhaseThermoData* find_phase(Real T, Real mu);
+ public:
+  PhaseList(void);
+  PhaseThermoData *add_phase(PhaseThermoData *phase);
+  void set_T_mu(Real T, Real mu);
+  void read(istream &file);
+  void write(ostream &file);
+  char *object_label(void) {return "lst";}
+  PhaseThermoData *new_object(void) {return new PhaseList();}
+};
+
+class MiscibilityGap: public PhaseThermoData {
+ public:
+  PhaseThermoData *lo[2];
+  PhaseThermoData *hi;
+ public:
+  MiscibilityGap(void);
+  MiscibilityGap(PhaseThermoData *_hi, PhaseThermoData *_lo0, PhaseThermoData *_lo1);
+  ~MiscibilityGap();
+  void set_T_mu(Real T, Real mu);
+  void read(istream &file);
+  void write(ostream &file);
+  char *object_label(void) {return "MG";}
+  PhaseThermoData *new_object(void) {return new MiscibilityGap();}
+};
+
+class PhaseObjectList {
+ public:
+  LinkedList<PhaseThermoData> list;
+  PhaseObjectList(void);
+};
+
+extern PhaseObjectList phaseobjectlist;
+
+PhaseThermoData *read_phase(istream &file);
+
+class PhaseBoundary {
+ public:
+  Real x[2];
+  PhaseThermoData *phase[2];
+};
+
+extern Real tiny_phi;
+
+class TwoPhaseRegion {
+ public:
+  LinkedList<ArrayReal> x_list;
+  LinkedList<Real> T_list;
+  PhaseThermoData *phase[2];
+};
+
+void recurse_phase_boundaries(LinkedList<PhaseBoundary> *pb_list, const LinkedList<PhaseThermoData> &phases, Real T, Real mu0, Real mu1, Real dx);
+void calc_phase_boundaries(LinkedList<PhaseBoundary> *pb_list, const LinkedList<PhaseThermoData> &phases,
+                           Real T, Real dx, const Array<Real> &mu_hints);
+int same_phases(const LinkedList<PhaseBoundary> &pb_list1, const LinkedList<PhaseBoundary> &pb_list2);
+void add_one_T(LinkedList<TwoPhaseRegion> *two_phase_list, Real T, const LinkedList<PhaseBoundary> &pb_list);
+
+void calc_phase_boundaries(LinkedList<TwoPhaseRegion> *two_phase_list, const LinkedList<PhaseThermoData> &phases,
+                           Real dT, Real dx, const Array<Real> &mu_hints);
+void write_phase_diagram(const LinkedList<TwoPhaseRegion> &two_phase_list, ostream &file);
+
+Real E_from_phi(Real T, Real mu, PhaseThermoData *p);
+
+#endif
diff --git a/src/ehmass.c++ b/src/ehmass.c++
new file mode 100644
index 0000000..7295061
--- /dev/null
+++ b/src/ehmass.c++
@@ -0,0 +1,151 @@
+#include <fstream.h>
+#include "parse.h"
+#include "getvalue.h"
+#include "version.h"
+#include "lstsqr.h"
+#include "xtalutil.h"
+
+int unroll_tri(int s,int t) {
+    int i=MAX(s,t);
+    int j=MIN(s,t);
+    return (i*(i+1)/2+j);
+}
+
+int main(int argc, char *argv[]) {
+  char *delim="\t";
+  int dohelp=0;
+  char *strfilename="str.out";
+  int sigdig=5;
+  Real kr=0.5;
+  int nosym=0;
+  AskStruct options[]={
+    {"","Electron and Hole Masses " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-h","Display more help",BOOLVAL,&dohelp},
+    {"-s","Input file defining the structure (default: str.out)",STRINGVAL,&strfilename},
+    {"-ns","Turn off symmetry",BOOLVAL,&nosym},
+    {"-z","Tolerance for finding symmetry operations (default: 1e-3)",REALVAL,&zero_tolerance},
+    {"-kr","K-space radius",REALVAL,&kr},
+    {"-sig","Number of significant digits printed (default: 5)",INTVAL,&sigdig}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  ofstream logfile("ehmass.log");
+  logfile.setf(ios::fixed);
+  logfile.precision(sigdig);
+  cout.setf(ios::fixed);
+  cout.precision(sigdig);
+
+  Structure str;
+  Array<Arrayint> labellookup;
+  Array<AutoString> label;
+  rMatrix3d axes;
+  {
+    ifstream strfile(strfilename);
+    if (!strfile) ERRORQUIT("Unable to open structure file");
+    parse_lattice_file(&str.cell, &str.atom_pos, &str.atom_type, &labellookup, &label, strfile, &axes);
+  }
+  SpaceGroup spacegroup;
+  spacegroup.cell=str.cell;
+  find_spacegroup(&spacegroup.point_op,&spacegroup.trans,str.cell,str.atom_pos,str.atom_type);
+//cerr << spacegroup.point_op.get_size() << endl;
+  rMatrix3d rec_lat=!(~str.cell);
+  rMatrix3d inv_rec_lat=!rec_lat;
+  LinkedList<rVector3d> kpoint_list;
+  LinkedList<rVector2d> E_list;
+  while (1) {
+      rVector3d kp;
+      rVector2d E;
+      cin >> kp;
+//cerr << kp << endl;
+      if (cin.eof()) break;
+      cin >> E;
+      kp=flip_into_brillouin_1(rec_lat*kp,rec_lat);
+      if (norm(kp)<kr) {
+	  if (nosym) {
+	      kpoint_list << new rVector3d(kp);
+	      E_list << new rVector2d(E);
+	  }
+	  else {
+//cerr << "in" << endl;
+	      for (int op=0; op<spacegroup.point_op.get_size(); op++) {
+		  for (Real s=-1.; s<=1.+zero_tolerance; s+=2.) {
+		      rVector3d tkp=s*spacegroup.point_op(op)*kp;
+		      LinkedListIterator<rVector3d> i(kpoint_list);
+		      for (; i; i++) {
+			  if (cylinder_norm(inv_rec_lat*(tkp-(*i)))<zero_tolerance) break;
+		      }
+		      if (!i) {
+			  kpoint_list << new rVector3d(tkp);
+			  E_list << new rVector2d(E);
+//		      cerr << tkp << " " << E(0) << " " << E(1) << endl;
+		      }
+		  }
+	      }
+	  }
+      }
+  }
+//cerr << "kp read" << endl;
+  Array2d<Real> mat(kpoint_list.get_size(),7);
+  logfile << "nb of k points: " << kpoint_list.get_size() << endl << endl;;
+  LinkedListIterator<rVector3d> ik(kpoint_list);
+  for (int j=0; ik; ik++,j++) {
+      int i=0;
+      for (int t=0; t<3; t++) {
+	  for (int s=0; s<=t; s++) {
+	      mat(j,i)=(*ik)(t)*(*ik)(s);
+	      i++;
+	  }
+      }
+      mat(j,6)=1.;
+  }
+  char carrier[2]={'h','e'};
+  for (int b=0; b<2; b++) {
+      Array<Real> vec(E_list.get_size());
+      LinkedListIterator<rVector2d> iE(E_list);
+      for (int j=0; iE; iE++,j++) {
+	  vec(j)=(*iE)(b);
+      }
+//      cerr << mat << endl;
+//      cerr << vec << endl;
+      Array<Real> imass;
+      calc_ols(&imass,mat,vec);
+      Array<Real> pvec,dvec;
+      product(&pvec,mat,imass);
+      diff(&dvec,vec,pvec);
+
+      Real n=(Real)(vec.get_size());
+      Real e2=inner_product(dvec,dvec)/n;
+      logfile << "Carrier: " << carrier[b] << " rms= " << sqrt(e2);
+      Real R2=1.-e2/(inner_product(vec,vec)/n-sqr(mean(vec)));
+      logfile << " R^2= " << R2 << endl;
+      logfile << "k_x k_y k_z predicted_E actual_E diff_e" << endl;
+      LinkedListIterator<rVector3d> ik(kpoint_list);
+      for (int j=0; ik; ik++,j++) {
+	  logfile << (rVector3d)(*ik) << " " << pvec(j) << " " << vec(j) << " " << dvec(j) << endl;
+      }
+      logfile << endl << "end" << endl;
+
+      rMatrix3d mass;
+      for (int t=0; t<3; t++) {
+	  for (int s=0; s<3; s++) {
+	      mass(s,t)=imass(unroll_tri(s,t));
+	  }
+      }
+      mass=!mass;
+      {
+	  ostrstream filename;
+	  filename << carrier[b] << "mass" << '\0';
+	  ofstream file(filename.str());
+	  file.setf(ios::fixed);
+	  file.precision(sigdig);
+	  for (int t=0; t<3; t++) {
+	      for (int s=0; s<3; s++) {
+		  file << mass(t,s) << delim;
+	      }
+	      file << endl;
+	  }
+      }
+  }
+}
diff --git a/src/embpar.c++ b/src/embpar.c++
new file mode 100644
index 0000000..fa38d7d
--- /dev/null
+++ b/src/embpar.c++
@@ -0,0 +1,63 @@
+#include <stdio.h>
+#include <mpi.h>
+#include <stdlib.h>
+#include <fstream.h>
+#include "misc.h"
+#include "array.h"
+
+main(int argc, char **argv)
+{
+    int numproc, my_id;
+    MPI_Status status;
+
+    MPI_Init(&argc, &argv);
+    MPI_Comm_size(MPI_COMM_WORLD, &numproc);
+    MPI_Comm_rank(MPI_COMM_WORLD, &my_id);
+
+    Array<int> done(numproc);
+    zero_array(&done);
+
+    for (int i=0; i<my_id; i++) {
+      robust_access(&done,i)=1;
+    }      
+
+    char buf[MAX_LINE_LEN];
+    char c;
+    int l=0;
+    ifstream file(argv[1]);
+    while (1) {
+      int flag;
+      MPI_Status status;
+      while (1) {
+	MPI_Iprobe(MPI_ANY_SOURCE,MPI_ANY_TAG,MPI_COMM_WORLD,&flag,&status);
+	if (!flag) {
+	  break;
+	}
+	int source = status.MPI_SOURCE;
+	int ll;
+	MPI_Recv(&ll,1,MPI_INT,source,1,MPI_COMM_WORLD,&status);
+	robust_access(&done,ll)=1;
+//	cout << "proc " << my_id << " recv from " << source << " number " << ll << endl;
+      }
+     
+      file.get(buf,MAX_LINE_LEN-1);
+      if (strlen(buf)==0) {break;}
+      file.get(c);
+      if (robust_access(&done,l)==0) {
+	for (int j=0; j<numproc; j++) {
+	  if (j!=my_id) {MPI_Send(&l,1,MPI_INT,j,1,MPI_COMM_WORLD);
+//	  cout << "proc " << my_id << " send to " << j << " number " << l << endl;
+	  }
+	}
+	cout << "splitjob: Process " << my_id+1 << " of " << numproc << " is running " << buf << endl;
+	system(buf);
+	robust_access(&done,l)=1;
+      }
+      if (file.eof()) {break;}
+      l++;
+    }
+    cout << "Process " << my_id+1 << " done." << endl;
+    MPI_Barrier(MPI_COMM_WORLD);
+    cout << "All done." << endl;
+    MPI_Finalize();
+}
diff --git a/src/emc2.c++ b/src/emc2.c++
new file mode 100644
index 0000000..bbadc61
--- /dev/null
+++ b/src/emc2.c++
@@ -0,0 +1,606 @@
+#include <fstream.h>
+#include <strstream.h>
+#include "mclib.h"
+#include "drawpd.h"
+#include "parse.h"
+#include "getvalue.h"
+#include "lstsqr.h"
+#include "version.h"
+#include "teci.h"
+#include "keci.h"
+#include "plugin.h"
+
+extern char *helpstring;
+
+GenericPlugIn<KSpaceECI> *GenericPlugIn<KSpaceECI>::list=NULL;
+
+int main(int argc, char *argv[]) {
+  char *delim="\t";
+  int help=0;
+  Real mu_l[]={MAXFLOAT,MAXFLOAT};
+  Real T_l[]={MAXFLOAT,MAXFLOAT};
+  Real dmu=MAXFLOAT;
+  Real dT=MAXFLOAT;
+  Real db=MAXFLOAT;
+  int do_abs=0;
+  Real enclosed_radius=0.;
+  Real phi0=MAXFLOAT;
+  int n_equil=-1;
+  int n_step=-1;
+  Real x_prec=0.;
+  int which_col=1;
+  int can_mode=0;
+  Real init_conc=MAXFLOAT;
+  int init_gs=-2;
+  int innerT=0;
+  Real threshold=3.;
+  int sigdig=6;
+  int quiet=0;
+  int dodb=0;
+  char *outfile="mc.out";
+  char *snapshotfile="mcsnapshot.out";
+  char *snapshotnumfile="";
+  Real kboltzman=1.;
+  int keV=0;
+  int seed=0;
+  int droplast=0;
+  int addmux=0;
+  char *my_init_str="";
+  char *kspace_labels="";
+  AskStruct options[]={
+    {"","Eazy Monte Carlo Code " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-h","Help",BOOLVAL,&help},
+    {"-mu0","initial chemical potential",REALVAL,&mu_l[0]},
+    {"-T0","initial temperature",REALVAL,&T_l[0]},
+    {"-mu1","final chemical potential",REALVAL,&mu_l[1]},
+    {"-T1","final temperature",REALVAL,&T_l[1]},
+    {"-dmu","chemical potential step",REALVAL,&dmu},
+    {"-dT","temperature step",REALVAL,&dT},
+    {"-db","inverse temperature step",REALVAL,&db},
+    {"-cm","Set Canonical mode",BOOLVAL,&can_mode},
+    {"-x","Set concentration",REALVAL,&init_conc},
+    {"-abs","take chemical potentials as absolute quantities (as in mc.out)",BOOLVAL,&do_abs},
+    {"-phi0","initial (grand) canonical potential",REALVAL,&phi0},
+    {"-er","set the system  size so that a sphere of that radius must fit inside the simulation cell",REALVAL,&enclosed_radius},
+    {"-eq","number of equilibration passes",INTVAL,&n_equil},
+    {"-n","number of averaging passes",INTVAL,&n_step},
+    {"-dx","Target precision for the average concentration (optional, replaces -n and -eq)",REALVAL,&x_prec},
+    {"-aq","Alternative quantity that must meet the tolerance specified by -dx. "
+           "0: energy, 1: concentration (default), 2: long-range order, 3- correlations",INTVAL,&which_col},
+    {"-gs","which ground state to use as initial config (-gs=-1 to use random state, c=1/2)",INTVAL,&init_gs},
+    {"-innerT","inner loop over T",BOOLVAL,&innerT},
+    {"-tstat","Critical value of the test for discontinuity",REALVAL,&threshold},
+    {"-sigdig","Number of significant digits printed",INTVAL,&sigdig},
+    {"-q","Quiet (do not write to stdout)",BOOLVAL,&quiet},
+    {"-o","Output file (default: mc.out)",STRINGVAL,&outfile},
+    {"-oss","Output snapshot file (default: mcsnapshot.out)",STRINGVAL,&snapshotfile},
+    {"-opss","Output periodic snapshot files (default: do not write)",STRINGVAL,&snapshotnumfile},
+    {"-k","Boltzman's constant (conversion factor from T to energy)",REALVAL,&kboltzman},
+    {"-keV","Set Boltzman's constant to 8.617e-5 so that temperature is in K when energy is in eV",BOOLVAL,&keV},
+    {"-sd","Seed for random number generation (default: use clock)",INTVAL,&seed},
+    {"-dl","Drop the last data point of each inner loop (after the phase transition occured)",BOOLVAL,&droplast},
+    {"-g2c","Convert output to canonical rather than grand-canonical quantities",BOOLVAL,&addmux},
+    {"-is","File name containing a user-specified initial configuration (replaces -gs)",STRINGVAL,&my_init_str},
+    {"-ks","Specify how k space ECI are calculated (e.g. -ks=cs).",STRINGVAL,&kspace_labels}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (help) {
+    cout << helpstring;
+    exit(1);
+  }
+  if (init_conc!=MAXFLOAT) {
+    if (!is_between(init_conc,-1.,1.)) ERRORQUIT("Initial composition out of ]-1,1[ range.");
+    //    can_mode=1;
+  }
+  if (can_mode) {
+    mu_l[0]=0.;
+    mu_l[1]=0.;
+    do_abs=1;
+    cerr << "Running in canonical mode: limited features available" << endl;
+  }
+  if (strlen(my_init_str)>0) {
+    init_gs=-1;
+  }
+
+  if (keV) {kboltzman=8.617e-5;}
+  if (T_l[0]!=MAXFLOAT && T_l[1]==MAXFLOAT && mu_l[0]!=MAXFLOAT && mu_l[1]==MAXFLOAT) {mu_l[1]=mu_l[0]; T_l[1]=T_l[0];}
+  if (T_l[0]!=MAXFLOAT && T_l[1]!=MAXFLOAT && mu_l[0]!=MAXFLOAT && mu_l[1]==MAXFLOAT) mu_l[1]=mu_l[0];
+  if (mu_l[0]!=MAXFLOAT && mu_l[1]!=MAXFLOAT && T_l[0]!=MAXFLOAT && T_l[1]==MAXFLOAT) T_l[1]=T_l[0];
+  if (mu_l[0]==mu_l[1]) {dmu=1.; innerT=1;}
+  if (T_l[0]==T_l[1]) {dT=1.; db=MAXFLOAT;}
+  if (mu_l[0]==MAXFLOAT) ERRORQUIT("Specify -mu0");
+  if (mu_l[1]==MAXFLOAT) ERRORQUIT("Specify -mu1");
+  if ( T_l[0]==MAXFLOAT) ERRORQUIT("Specify -T0");
+  if ( T_l[1]==MAXFLOAT) ERRORQUIT("Specify -T1");
+  if (    dmu==MAXFLOAT) ERRORQUIT("Specify -dmu");
+  if (! ((n_equil!=-1 && n_step!=-1) || (x_prec>0.))) ERRORQUIT("Specify either (-eq and -n) or -dx");
+  if ( ((n_equil!=-1 || n_step!=-1) && (x_prec>0.))) ERRORQUIT("Specify either (-eq and -n) or -dx");
+  if (init_gs==-2)       ERRORQUIT("Specify -gs (use -gs=-1 for disordered state)");
+  if ( ! ((dT==MAXFLOAT) ^ (db==MAXFLOAT)) ) ERRORQUIT("Specify either -dT or -db");
+  if ( x_prec<0 ) ERRORQUIT("-dx value must be positive");
+
+  T_l[0]*=kboltzman;
+  T_l[1]*=kboltzman;
+  if (dT!=MAXFLOAT) {
+    dT*=kboltzman;
+  }
+  else {
+    db/=kboltzman;
+    dodb=1;
+  }
+
+  rndseed(seed);
+  int snapshotnum=0;
+
+  Structure lattice;
+  Array<Arrayint> labellookup;
+  Array<AutoString> label;
+  rMatrix3d axes;
+  {
+    ifstream latticefile("lat.in");
+    if (!latticefile) ERRORQUIT("Unable to open lat.in");
+    parse_lattice_file(&lattice.cell, &lattice.atom_pos, &lattice.atom_type, &labellookup, &label, latticefile, &axes);
+    wrap_inside_cell(&lattice.atom_pos,lattice.atom_pos,lattice.cell);
+  }
+  for (int i=0; i<labellookup.get_size(); i++) {
+    if (labellookup(i).get_size()>2)
+      ERRORQUIT ("For multicomponent systems, use memc2.");
+  }
+  SpaceGroup spacegroup;
+  spacegroup.cell=lattice.cell;
+  find_spacegroup(&spacegroup.point_op,&spacegroup.trans,lattice.cell,lattice.atom_pos,lattice.atom_type);
+  if (contains_pure_translations(spacegroup.point_op,spacegroup.trans)) {
+    cerr << "Warning: unit cell is not primitive." << endl;
+  }
+
+  int nbsite=0;
+  for (nbsite=0; nbsite<lattice.atom_pos.get_size(); nbsite++) {
+    if (labellookup(lattice.atom_type(nbsite)).get_size()==1) break;
+  }
+  if (nbsite==0) ERRORQUIT("Need at least one site with multiple species in lattice file.");
+  Structure lattice_only;
+  lattice_only.cell=lattice.cell;
+  lattice_only.atom_pos.resize(nbsite);
+  lattice_only.atom_type.resize(nbsite);
+  for (int i=0; i<lattice_only.atom_pos.get_size(); i++) {
+    lattice_only.atom_pos(i) =lattice.atom_pos(i);
+    lattice_only.atom_type(i)=lattice.atom_type(i);
+  }
+
+  LinkedList<Cluster> clusterlist;
+  {
+    ifstream clusterfile("clusters.out");
+    if (!clusterfile) ERRORQUIT("Unable to open clusters.out");
+    Real maxlen=read_clusters_and_eci(&clusterlist,NULL,clusterfile,clusterfile,axes);
+    if (enclosed_radius==0) enclosed_radius=maxlen;
+  }
+
+  PolyInterpolatorBig<Array<Real> > teci;
+  PolyInterpolatorBig<Array<Real> > teeci;
+  read_t_dep_eci_file(&teci,&teeci,clusterlist.get_size(),kboltzman);
+
+  Array<Structure> gs_list;
+  {
+    ifstream strfile("gs_str.out");
+    if (!strfile) ERRORQUIT("Unable to open gs_str.out");
+    LinkedList<Structure> gs_llist;
+    while (!strfile.eof()) {
+      Structure str;
+      parse_structure_file(&str.cell,&str.atom_pos,&str.atom_type,label,strfile);
+      if (!fix_atom_type(&str, lattice, labellookup,1)) ERRORQUIT("Error reading gs_str.out");
+      skip_to_next_structure(strfile);
+      wrap_inside_cell(&str.atom_pos,str.atom_pos,str.cell);
+      for (int s=0; s<str.atom_type.get_size(); s++) {
+        str.atom_type(s)=-1+2*str.atom_type(s);
+      }
+      gs_llist << new Structure(str);
+    }
+    LinkedList_to_Array(&gs_list,gs_llist);
+  }
+  int nb_gs=gs_list.get_size();
+  if (init_gs>=nb_gs || init_gs<-1) ERRORQUIT("-gs option is out of range.");
+
+  Array<Real> gs_concentration(nb_gs),gs_energy(nb_gs);
+
+  for (int gs=0; gs<nb_gs; gs++) {
+    LinkedList<Real> ecilist;
+    make_eci_list(&ecilist,teci,0.);
+    LTE_ThermoData gs_lte(lattice_only,spacegroup,gs_list(gs),clusterlist,ecilist);
+    gs_concentration(gs)=gs_lte.x(0,0);
+    gs_energy(gs)=gs_lte.phi(0,0);
+  }
+  for (int gs=0; gs<nb_gs-1; gs++) {
+    if (gs_concentration(gs)>gs_concentration(gs+1)) ERRORQUIT("Ground states must be in increasing order of concentration in gs_str.out.");
+  }
+  Array<Real> mu_flat(nb_gs-1);
+  for (int gs=0; gs<nb_gs-1; gs++) {
+    mu_flat(gs)=(gs_energy(gs+1)-gs_energy(gs))/(gs_concentration(gs+1)-gs_concentration(gs));
+  }
+  Structure disordered=lattice_only;
+  for (int i=0; i<disordered.atom_type.get_size(); i++) {
+    disordered.atom_type(i)=0;
+  }
+  if (!do_abs) {
+    if (nb_gs==2) {
+      mu_l[0]+=mu_flat(0);
+      mu_l[1]+=mu_flat(0);
+    }
+    else if (nb_gs>2) {
+      mu_l[0]-=1.;
+      mu_l[1]-=1.;
+      for (int s=0; s<2; s++) {
+	if (init_gs!=-1 && fabs(mu_l[s]-((Real)init_gs-0.5))>0.5 && mu_l[s]>-0.5 && mu_l[s]<(Real)nb_gs-1.5) {
+	  cerr << "Warning: Chemical potential " << mu_l[s]+1. << " may not stabilize ground state " << init_gs << endl;
+	}
+	int gs=(int)floor(mu_l[s]);
+	if (gs<0) gs=0;
+	if (gs>nb_gs-3) gs=nb_gs-3;
+	Real frac_gs=mu_l[s]-(Real)gs;
+	mu_l[s]=(1-frac_gs)*mu_flat(gs)+frac_gs*mu_flat(gs+1);
+      }
+      dmu=dmu*(mu_flat(nb_gs-2)-mu_flat(0))/(nb_gs-2);
+    }
+  }
+  if (dodb) {
+    if (!is_between(1./(1./T_l[0]+db),T_l[0],T_l[1])) {db=-db;}
+  }
+  else {
+    if (!is_between(T_l[0]+dT,T_l[0],T_l[1])) {dT=-dT;}
+  }
+  if (!is_between(mu_l[0]+dmu,mu_l[0],mu_l[1])) {dmu=-dmu;}
+
+  Structure *p_init_str,*my_p_init_str;
+  p_init_str=(init_gs==-1 ? &disordered : &gs_list(init_gs));
+  Structure mystr;
+  if (strlen(my_init_str)>0) {
+    ifstream strfile(my_init_str);
+    if (!strfile) ERRORQUIT("Unable to open initial structure file");
+    parse_structure_file(&mystr.cell,&mystr.atom_pos,&mystr.atom_type,label,strfile);
+    if (!fix_atom_type(&mystr, lattice, labellookup,1)) ERRORQUIT("Error reading initial structure file");
+    wrap_inside_cell(&mystr.atom_pos,mystr.atom_pos,mystr.cell);
+    for (int s=0; s<mystr.atom_type.get_size(); s++) {
+      mystr.atom_type(s)=-1+2*mystr.atom_type(s);
+    }
+    my_p_init_str=&mystr;
+  }
+  else {
+    my_p_init_str=p_init_str;
+  }
+
+  iVector3d simple_supercell;
+  if (file_exists("mcsupcel.in")) {
+    ifstream supcelfile("mcsupcel.in");
+    supcelfile >> simple_supercell;
+  }
+  else {
+    find_common_simple_supercell(&simple_supercell,lattice_only.cell,my_p_init_str->cell);
+    rMatrix3d mat_simple_supercell;
+    mat_simple_supercell.diag(to_real(simple_supercell));
+    iVector3d fit_sphere;
+    fit_sphere=find_sphere_bounding_box(lattice_only.cell*mat_simple_supercell,2.*enclosed_radius);
+    for (int i=0; i<3; i++) {
+      simple_supercell(i)*=fit_sphere(i);
+    }
+  }
+  if (!quiet) cout << "Supercell size: " << simple_supercell << endl;
+  MonteCarlo *pmc;
+  MultiKSpaceECI multi_kspace_eci;
+  if (strlen(kspace_labels)>0) {
+    if (!check_plug_in(KSpaceECI(),kspace_labels)) {
+      ERRORQUIT("Aborting");
+    }
+    make_plug_in_list(&multi_kspace_eci, kspace_labels);
+    multi_kspace_eci.check_only_one();
+    LinkedListIterator<KSpaceECI> i(multi_kspace_eci);
+    for (; i; i++) {
+      i->static_init(lattice_only);
+    }
+    pmc=new KSpaceMonteCarlo(lattice_only,simple_supercell,spacegroup,clusterlist,&multi_kspace_eci);
+  }
+  else {
+    pmc=new MonteCarlo(lattice_only,simple_supercell,spacegroup,clusterlist);
+  }
+
+  ofstream mcfile(outfile);
+  mcfile.setf(ios::fixed);
+  mcfile.precision(sigdig);
+  cout.setf(ios::fixed);
+  cout.precision(sigdig);
+
+  if (can_mode) {
+    Real T=T_l[0];
+    Real phi=(phi0==MAXFLOAT ? (init_gs==-1 ? 0 : gs_energy(init_gs)) : phi0);
+    Real old_E;
+    int new_scan=1;
+    LinkedList<Real> order_list;
+
+    pmc->init_structure(*my_p_init_str);
+    if (init_conc!=MAXFLOAT) pmc->set_concentration(init_conc);
+
+    while (1) {
+      Array<Real> eci;
+      teci.interpol(&eci,T);
+      pmc->set_eci(eci);
+      pmc->init_run(T,0.);
+      if (new_scan) {
+	if (x_prec==0.) pmc->run(n_equil,2);
+      }
+      
+      MCOutputData mcdata;
+      run_mc(&mcdata,pmc,2,n_step,x_prec,which_col);
+
+      if (strlen(snapshotnumfile)>0) {
+	AutoString snapshotnumfilec(snapshotnumfile);
+	char *pdot=strchr(snapshotnumfilec,'.');
+	if (pdot) {
+	  ostrstream num;
+	  num << snapshotnum << '\0';
+	  const char *pnum=num.str();
+	  strcpy(pdot-strlen(pnum),pnum);
+	  *pdot='.';
+	  ofstream file(snapshotnumfilec);
+	  file.setf(ios::fixed);
+	  file.precision(sigdig);
+	  pmc->view(labellookup,label,file,axes);
+	  snapshotnum++;
+	}
+      }
+
+      if (init_gs==-1) mcdata.lro=0.;
+      
+      //fix_energy(&mcdata,teci,T);
+      fix_energy(&(mcdata.E),mcdata.mult,mcdata.corr,teci,T);
+
+      Array<Real> order_array;
+      LinkedList_to_Array(&order_array,order_list);
+      int discont=(threshold==0 ? 0 : detect_discontinuity(order_array,mcdata.lro)>threshold);
+      order_list << new Real(mcdata.lro);
+
+      if (!new_scan) {
+	if (dodb) {
+	  Real b0=(1./T)-db;
+	  Real b1=(1./T);
+	  phi=(phi*b0+(mcdata.E+old_E)*db/2)/b1;
+	}
+	else {
+	  Real b0=1./(T-dT);
+	  Real b1=1./T;
+	  phi=(phi*b0+(mcdata.E+old_E)*(b1-b0)/2)/b1;
+	}
+      }
+      
+      ostrstream line;
+      line.setf(ios::fixed);
+      line.precision(sigdig);
+
+      if (!discont || !droplast) {
+	line << T/kboltzman << delim
+	     << 0 << delim
+	     << mcdata.E << delim
+	     << mcdata.x << delim
+	     << phi << delim
+	     << mcdata.heatcap << delim
+	     << 0 << delim
+	     << 0 << delim
+	     << 0 << delim
+	     << 0 << delim
+	     << 0 << delim
+	     << 0 << delim
+	     << 0 << delim
+	     << 0 << delim
+	     << 0 << delim
+	     << 0 << delim
+	     << mcdata.lro << delim;
+	for (int i=0; i<mcdata.corr.get_size(); i++) {line << mcdata.corr(i) << delim;}
+	line << endl << '\0';
+	mcfile << line.str() << flush;
+	if (!quiet) {cout << line.str() << flush;}
+      }
+
+      old_E=mcdata.E;
+      if (dodb) {
+	T=1./((1./T)+db);
+      }
+      else {
+	T+=dT;
+      }
+      new_scan=0;
+      if (discont || !is_between(T,T_l[0],T_l[1])) break;
+    }
+  }
+  else {
+    TDependentECIPhase lte("LTE",lattice_only,spacegroup,*p_init_str,clusterlist,teci);
+    TDependentECIPhase  mf("MF" ,lattice_only,spacegroup,*p_init_str,clusterlist,teci);
+    TDependentECIPhase hte("HTE",lattice_only,spacegroup,*p_init_str,clusterlist,teci);
+    
+    Real T=T_l[0];
+    Real mu=mu_l[0];
+    Real phi=(phi0==MAXFLOAT ? (init_gs==-1 ? hte.phi(T,mu): lte.phi(T,mu)): phi0);
+    int very_new_scan=1;
+    int new_scan=1;
+    Real old_E,old_x,very_old_E,very_old_x,very_old_phi;
+    LinkedList<Real> order_list;
+    LinkedList<Real> outer_order_list;
+    while (1) {
+      if (new_scan) {
+	pmc->init_structure(*my_p_init_str);
+	if (init_conc!=MAXFLOAT) pmc->set_concentration(init_conc);
+	pmc->init_run(T,mu);
+	order_list.delete_all();
+      }
+      
+      Array<Real> eci;
+      teci.interpol(&eci,T);
+      pmc->set_eci(eci);
+      pmc->init_run(T,mu);
+
+      if (new_scan) {
+	if (x_prec==0.) pmc->run(n_equil,1);
+      }
+      
+      MCOutputData mcdata;
+      run_mc(&mcdata,pmc,1,n_step,x_prec,which_col);
+
+      if (strlen(snapshotnumfile)>0) {
+	AutoString snapshotnumfilec(snapshotnumfile);
+	char *pdot=strchr(snapshotnumfilec,'.');
+	if (pdot) {
+	  ostrstream num;
+	  num << snapshotnum << '\0';
+	  const char *pnum=num.str();
+	  strcpy(pdot-strlen(pnum),pnum);
+	  *pdot='.';
+	  ofstream file(snapshotnumfilec);
+	  file.setf(ios::fixed);
+	  file.precision(sigdig);
+	  pmc->view(labellookup,label,file,axes);
+	  snapshotnum++;
+	}
+      }
+
+      if (init_gs==-1) mcdata.lro=0.;
+      
+      //fix_energy(&mcdata,teci,T);
+      fix_energy(&(mcdata.E),mcdata.mult,mcdata.corr,teci,T);
+      
+      Array<Real> order_array;
+      LinkedList_to_Array(&order_array,order_list);
+      int discont=(threshold==0 ? 0 : detect_discontinuity(order_array,mcdata.lro)>threshold);
+      order_list << new Real(mcdata.lro);
+      
+      if (new_scan) {
+	if (!very_new_scan) {
+	  if (innerT) {
+	    phi=very_old_phi-(very_old_x+mcdata.x)/2*dmu;
+	  }
+	  else {
+	    if (dodb) {
+	      Real b0=(1./T)-db;
+	      Real b1=(1./T);
+	      phi=(very_old_phi*b0+(mcdata.E+very_old_E)*db/2)/b1;
+	    }
+	    else {
+	      Real b0=1./(T-dT);
+	      Real b1=1./T;
+	      phi=(very_old_phi*b0+(mcdata.E+very_old_E)*(b1-b0)/2)/b1;
+	    }
+	  }
+	}
+	very_new_scan=0;
+	very_old_E=mcdata.E;
+	very_old_x=mcdata.x;
+	very_old_phi=phi;
+	LinkedList_to_Array(&order_array,outer_order_list);
+	if (threshold!=0 && detect_discontinuity(order_array,mcdata.lro)>threshold) break;
+	outer_order_list << new Real(mcdata.lro);
+      }
+      else { /* !new_scan */
+	if (innerT) {
+	  if (dodb) {
+	    Real b0=(1./T)-db;
+	    Real b1=(1./T);
+	    phi=(phi*b0+(mcdata.E+old_E)*db/2)/b1;
+	  }
+	  else {
+	    Real b0=1./(T-dT);
+	    Real b1=1./T;
+	    phi=(phi*b0+(mcdata.E+old_E)*(b1-b0)/2)/b1;
+	  }
+	}
+	else {
+	  phi+=-(old_x+mcdata.x)/2*dmu;
+	}
+      }
+      
+      Real E_lte=E_from_phi(T,mu,&lte);
+      Real  E_mf=E_from_phi(T,mu,&mf);
+      Real E_hte=E_from_phi(T,mu,&hte);
+      
+      ostrstream line;
+      line.setf(ios::fixed);
+      line.precision(sigdig);
+      if (!discont || !droplast) {
+	Real lte_x=lte.x(T,mu);
+	Real mf_x=mf.x(T,mu);
+	Real hte_x=hte.x(T,mu);
+	{
+	  ofstream ltefile("ltedat.out");
+	  ofstream mffile("mfdat.out");
+	  ofstream htefile("htedat.out");
+	  lte.write(ltefile);
+	  mf.write(mffile);
+	  hte.write(htefile);
+	}
+	line << T/kboltzman << delim
+	     << mu << delim
+	     << mcdata.E+(addmux ? mcdata.x*mu : 0.) << delim
+	     << mcdata.x << delim
+	     << phi+(addmux ? mcdata.x*mu : 0.) << delim
+	     << mcdata.heatcap << delim
+	     << mcdata.suscept << delim
+	     << E_lte+(addmux ? lte_x*mu : 0.) << delim
+	     << lte_x << delim
+	     << lte.phi(T,mu)+(addmux ? lte_x*mu : 0.) << delim
+	     << E_mf+(addmux ? mf_x*mu : 0.) << delim
+	     << mf_x << delim
+	     << mf.phi(T,mu)+(addmux ? mf_x*mu : 0.) << delim
+	     << E_hte+(addmux ? hte_x*mu : 0.) << delim
+	     << hte_x << delim
+	     << hte.phi(T,mu)+(addmux ? hte_x*mu : 0.) << delim
+	     << mcdata.lro << delim;
+	for (int i=0; i<mcdata.corr.get_size(); i++) {line << mcdata.corr(i) << delim;}
+	line << endl << '\0';
+	mcfile << line.str() << flush;
+	if (!quiet) {cout << line.str() << flush;}
+      }
+      
+      if (innerT) {
+	old_E=mcdata.E;
+	if (dodb) {
+	  T=1./((1./T)+db);
+	}
+	else {
+	  T+=dT;
+	}
+	new_scan=0;
+	if (discont || !is_between(T,T_l[0],T_l[1])) {
+	  mcfile << endl << flush;
+	  if (!quiet) {cout << endl << flush;}
+	  T=T_l[0];
+	  mu+=dmu;
+	  if (!is_between(mu,mu_l[0],mu_l[1])) break;
+	  new_scan=1;
+	}
+      }
+      else {
+	old_x=mcdata.x;
+	mu+=dmu;
+	new_scan=0;
+	if (discont || !is_between(mu,mu_l[0],mu_l[1])) {
+	  mcfile << endl << flush;
+	  if (!quiet) {cout << endl << flush;}
+	  mu=mu_l[0];
+	  if (dodb) {
+	    T=1./((1./T)+db);
+	  }
+	  else {
+	    T+=dT;
+	  }
+	  if (!is_between(T,T_l[0],T_l[1])) break;
+	  new_scan=1;
+	}
+      }
+    }
+  }
+  {
+    ofstream file(snapshotfile);
+    file.setf(ios::fixed);
+    file.precision(sigdig);
+    pmc->view(labellookup,label,file,axes);
+  }
+  delete pmc;
+}
+
diff --git a/src/emc2help.c++ b/src/emc2help.c++
new file mode 100644
index 0000000..7eabcee
--- /dev/null
+++ b/src/emc2help.c++
@@ -0,0 +1,152 @@
+char *helpstring=""
+"Easy Monte Carlo Code (emc2)\n"
+"by Axel van de Walle\n"
+"\n"
+"Command line parameters:\n"
+"\n"
+"-T0 : initial temperature\n"
+"-T1 : final temperature\n"
+"-dT : temperature step\n"
+"-db : inverse temperature step\n"
+"\n"
+"Temperatures are given in units of energy unless the -k option is set.\n"
+"-dT and -db are mutually exclusive. Which option you use determines\n"
+"whether T or 1/T are unformly spaced. The output file always shows T.\n"
+"\n"
+"-k : Sets boltman'z constant (default k=1). This only affects how\n"
+"     temperatures are converted in energies.  -k=8.617e-5 lets you enter\n"
+"     temperatures in kelvins when energies are in eV.\n"
+"     (You can also select this value by using the -keV option.)\n"
+"\n"
+"-mu0 : initial chemical potential\n"
+"-mu1 : final chemical potential\n"
+"\n"
+"  By default, these are input as dimensionless values defined as\n"
+"  follows: If x is integer, x is the chemical potential that\n"
+"  stabilizes a two phase equilibrium between ground state x-1 and\n"
+"  x. (Ground states are numbered starting at 0.) Fractional values\n"
+"  interpolate linearly between these integer values.  Negative values\n"
+"  or values larger than the number of ground states - 1 are allowed.\n"
+"  The values of mu are found by linear extrapolation.  If the -abs\n"
+"  option is specified, the value of mu are in units of energy per spin\n"
+"  value (as in the output file).  (The ground states are read in from\n"
+"  the file gs_str.out .)\n"
+"\n"
+"  If there are only two ground states, the only correction performed is\n"
+"  to shift mu so that mu=0 stabilizes a two-phase equilibrium between\n"
+"  the two ground states.\n"
+"  If there are less than 2 ground states (!), no correction is made.\n"
+"\n"
+"-dmu : chemical potential step (expressed in the same units as mu0 and mu1).\n"
+"\n"
+"NOTE: If mu1 is omitted, only a scan through T is performed keeping mu=mu0.\n"
+"      If T1 is omitted, only scan through mu is performed keeping T=T0.\n"
+"\n"
+"-gs : Gives the index of the ground state to use as an initial spin\n"
+"      configuration (the leftmost pure element is numbered 0).  If the\n"
+"      index is -1, the disordered state with an average spin of zero\n"
+"      is used as the starting configuration.\n"
+"\n"
+"-phi0 : value of the grand canonical potential at the initial point of\n"
+"        the run.  If left unspecified, it is set to the grand canonical\n"
+"        potential of given by either the 1-spin Low Temperature Expansion\n"
+"        or the High Temperature Expansion, depending whether the initial\n"
+"        state is an ordered or a disordered phase.\n"
+"\n"
+"-er : enclosed radius. The Monte Carlo cell will the smallest possible\n"
+"    supercell of unit cell of the initial configuration such that a\n"
+"    sphere of that radius fits inside it.  This allows you to specify\n"
+"    the system size in a structure-independent fashion.\n"
+"\n"
+"-innerT : by default, the inner loop is over values mu while the outer\n"
+"          loop is over values of T. This flag permutes that order.\n"
+"\n"
+"-eq : number of equilibration passes. (Equilibration is performed at\n"
+"      the beginning of each step of the outer loop.)\n"
+"\n"
+"-n : number of Monte Carlo passes performed to evaluate thermodynamic\n"
+"     quanties at each step of the inner loop.\n"
+"\n"
+"-dx: instead of specifying -eq and -n, you can ask the code to equilibrate\n"
+"     and run for a time such that the average concentration is accurate\n"
+"     within the target precision specifified by -dx=.\n"
+"\n"
+"-tstat : Critical value of the test for discontinuity. The code is\n"
+"         able to catch phase transformations (most of the time) when\n"
+"         going from an ordered phase to another or to the disordered\n"
+"         state. This involves a statistical test which a\n"
+"         user-specified confidence level. The default, 3, corresponds\n"
+"         to a 0.4% chance of finding a transition where there is\n"
+"         none. (Refer to a standard normal table.)  -tstat=0 turns off\n"
+"         this option.  Suggestion: if a phase transition is\n"
+"         undetected, first try to reduce dT or dmu or increase n or decrease dx\n"
+"         before toying around with this parameter.  Also: beware of\n"
+"         hysteresis.\n"
+"\n"
+"-sigdig : Number of significant digits printed. Default is 6.\n"
+"\n"
+"-o:       Name of the output file (default: mc.out).\n"
+"\n"
+"Tricks:\n"
+"\n"
+"   To read parameters from a file, use:\n"
+"    emc2 `cat inputfile`\n"
+"   where inputfile contains the commands line options.\n"
+"\n"
+"   To selectively display a few of the output quantities, use:\n"
+"    emc2 [options] | cut -f n1,n2,n3,...\n"
+"   where n1,n2,n3,... are the column number desired (see below).\n"
+"\n"
+"Input files:\n"
+"\n"
+"lat.in       : description of the lattice.\n"
+"clusters.out : describes the clusters. \n"
+"eci.out      : provides the ECI. \n"
+"gs_str.out   : a list of ground states, in increasing order of concentration.\n"
+"\n"
+"   These 4 files can be created by maps.\n"
+"   See maps documentation (maps -h) for a description of the formats.\n"
+"\n"
+"Optional input file:\n"
+"\n"
+"teci.out     : if present, provides temperature-dependent eci (overrides eci.out)\n"
+"               (Note that, even when the teci.out file is used, column 6 of the output file\n"
+"                reflects only the configurational contribution to the heat capacity.)\n"
+"\n"
+"The format this file is:\n"
+"[maximum temperature: Tm]\n"
+"[number of temperatures where eci are provided: nT]\n"
+"[ECIs for temperature 0]\n"
+"[ECIs for temperature Tm/(nT-1)]\n"
+"[ECIs for temperature 2*Tm/(nT-1)]\n"
+"...\n"
+"[ECIs for temperature Tm]\n"
+"\n"
+"Note that these numbers can be seperated by blanks or newlines, as desired.\n"
+"\n"
+"Format of the output file:\n"
+"\n"
+"Each line contains, in order:\n"
+"\n"
+" 1) T:  Temperature\n"
+" 2) mu: chemical potential (derivative of the free energy wrt to average spin)\n"
+" 3) E-mu*x:  Average energy (per spin)\n"
+" 4) x:  Average Concentration [ranges from -1 to 1]\n"
+" 5) phi: grand canonical potential\n"
+" 6) E2: Variance of the energy (proportional to heat capacity)\n"
+" 7) x2: Variance of the concentration (proportional to susceptibility)\n"
+" 8) E_lte-mu*x_lte: calculated with a one spin Low Temperature Expansion\n"
+" 9) x_lte\n"
+"10) phi_lte\n"
+"11) E_mf-mu*x_mf:  calculated with the Mean Field approximation\n"
+"12) x_mf\n"
+"13) phi_mf\n"
+"14) E_hte-mu*x_hte: calculated with a High Temperature Expansion (ideal solution + polynomial in x)\n"
+"15) x_hte\n"
+"16) phi_hte\n"
+"17) lro: Long Range Order parameter of the initial ordered phase (=0 if initial phase is disordered).\n"
+"18-) corr: the average correlations associated with each cluster.\n"
+"\n"
+"NOTE: to obtain 'canonical' rather than grand canonical quantities,\n"
+"use the -g2c option. This has the effect of adding mu*x to columns\n"
+"3,5,8,10,11,13,14,16.\n";
diff --git a/src/emc2help.hlp b/src/emc2help.hlp
new file mode 100644
index 0000000..997bc6a
--- /dev/null
+++ b/src/emc2help.hlp
@@ -0,0 +1,153 @@
+Easy Monte Carlo Code (emc2)
+by Axel van de Walle
+
+Command line parameters:
+
+-T0 : initial temperature
+-T1 : final temperature
+-dT : temperature step
+-db : inverse temperature step
+
+Temperatures are given in units of energy unless the -k option is set.
+-dT and -db are mutually exclusive. Which option you use determines
+whether T or 1/T are unformly spaced. The output file always shows T.
+Avoid setting -T0 or -T1 to 0: The output will be nonsensical.
+
+-k : Sets boltman'z constant (default k=1). This only affects how
+     temperatures are converted in energies.  -k=8.617e-5 lets you enter
+     temperatures in kelvins when energies are in eV.
+     (You can also select this value by using the -keV option.)
+
+-mu0 : initial chemical potential
+-mu1 : final chemical potential
+
+  By default, these are input as dimensionless values defined as
+  follows: If x is integer, x is the chemical potential that
+  stabilizes a two phase equilibrium between ground state x-1 and
+  x. (Ground states are numbered starting at 0.) Fractional values
+  interpolate linearly between these integer values.  Negative values
+  or values larger than the number of ground states - 1 are allowed.
+  The values of mu are found by linear extrapolation.  If the -abs
+  option is specified, the value of mu are in units of energy per spin
+  value (as in the output file).  (The ground states are read in from
+  the file gs_str.out .)
+
+  If there are only two ground states, the only correction performed is
+  to shift mu so that mu=0 stabilizes a two-phase equilibrium between
+  the two ground states.
+  If there are less than 2 ground states (!), no correction is made.
+
+-dmu : chemical potential step (expressed in the same units as mu0 and mu1).
+
+NOTE: If mu1 is omitted, only a scan through T is performed keeping mu=mu0.
+      If T1 is omitted, only scan through mu is performed keeping T=T0.
+
+-gs : Gives the index of the ground state to use as an initial spin
+      configuration (the leftmost pure element is numbered 0).  If the
+      index is -1, the disordered state with an average spin of zero
+      is used as the starting configuration.
+
+-phi0 : value of the grand canonical potential at the initial point of
+        the run.  If left unspecified, it is set to the grand canonical
+        potential of given by either the 1-spin Low Temperature Expansion
+        or the High Temperature Expansion, depending whether the initial
+        state is an ordered or a disordered phase.
+
+-er : enclosed radius. The Monte Carlo cell will the smallest possible
+    supercell of unit cell of the initial configuration such that a
+    sphere of that radius fits inside it.  This allows you to specify
+    the system size in a structure-independent fashion.
+
+-innerT : by default, the inner loop is over values mu while the outer
+          loop is over values of T. This flag permutes that order.
+
+-eq : number of equilibration passes. (Equilibration is performed at
+      the beginning of each step of the outer loop.)
+
+-n : number of Monte Carlo passes performed to evaluate thermodynamic
+     quanties at each step of the inner loop.
+
+-dx: instead of specifying -eq and -n, you can ask the code to equilibrate
+     and run for a time such that the average concentration is accurate
+     within the target precision specifified by -dx=.
+
+-tstat : Critical value of the test for discontinuity. The code is
+         able to catch phase transformations (most of the time) when
+         going from an ordered phase to another or to the disordered
+         state. This involves a statistical test which a
+         user-specified confidence level. The default, 3, corresponds
+         to a 0.4% chance of finding a transition where there is
+         none. (Refer to a standard normal table.)  -tstat=0 turns off
+         this option.  Suggestion: if a phase transition is
+         undetected, first try to reduce dT or dmu or increase n or decrease dx
+         before toying around with this parameter.  Also: beware of
+         hysteresis.
+
+-sigdig : Number of significant digits printed. Default is 6.
+
+-o:       Name of the output file (default: mc.out).
+
+Tricks:
+
+   To read parameters from a file, use:
+    emc2 `cat inputfile`
+   where inputfile contains the commands line options.
+
+   To selectively display a few of the output quantities, use:
+    emc2 [options] | cut -f n1,n2,n3,...
+   where n1,n2,n3,... are the column number desired (see below).
+
+Input files:
+
+lat.in       : description of the lattice.
+clusters.out : describes the clusters. 
+eci.out      : provides the ECI. 
+gs_str.out   : a list of ground states, in increasing order of concentration.
+
+   These 4 files can be created by maps.
+   See maps documentation (maps -h) for a description of the formats.
+
+Optional input file:
+
+teci.out     : if present, provides temperature-dependent eci (overrides eci.out)
+               (Note that, even when the teci.out file is used, column 6 of the output file
+                reflects only the configurational contribution to the heat capacity.)
+
+The format this file is:
+[maximum temperature: Tm]
+[number of temperatures where eci are provided: nT]
+[ECIs for temperature 0]
+[ECIs for temperature Tm/(nT-1)]
+[ECIs for temperature 2*Tm/(nT-1)]
+...
+[ECIs for temperature Tm]
+
+Note that these numbers can be seperated by blanks or newlines, as desired.
+
+Format of the output file:
+
+Each line contains, in order:
+
+ 1) T:  Temperature
+ 2) mu: chemical potential (derivative of the free energy wrt to average spin)
+ 3) E-mu*x:  Average energy (per spin)
+ 4) x:  Average Concentration [ranges from -1 to 1]
+ 5) phi: grand canonical potential per spin (F-mu*x, where F is the Helmholtz free energy)
+ 6) E2: Variance of the energy (proportional to heat capacity)
+ 7) x2: Variance of the concentration (proportional to susceptibility)
+ 8) E_lte-mu*x_lte: calculated with a one spin Low Temperature Expansion
+ 9) x_lte
+10) phi_lte
+11) E_mf-mu*x_mf:  calculated with the Mean Field approximation
+12) x_mf
+13) phi_mf
+14) E_hte-mu*x_hte: calculated with a High Temperature Expansion (ideal solution + polynomial in x)
+15) x_hte
+16) phi_hte
+17) lro: Long Range Order parameter of the initial ordered phase (=0 if initial phase is disordered).
+18-) corr: the average correlations associated with each cluster.
+
+NOTE: to obtain 'canonical' rather than grand canonical quantities,
+use the -g2c option. This has the effect of adding mu*x to columns
+3,5,8,10,11,13,14,16.
+Then, for instance, column 5 gives F, the Helmholtz free energy while column 3 gives E, the energy.
diff --git a/src/epic.c++ b/src/epic.c++
new file mode 100644
index 0000000..8d4f19f
--- /dev/null
+++ b/src/epic.c++
@@ -0,0 +1,318 @@
+#include "version.h"
+#include <fstream.h>
+#include "linalg.h"
+#include "stringo.h"
+#include "xtalutil.h"
+#include "parse.h"
+#include "opti.h"
+#include "strinterf.h"
+
+class SaddleEpicycle: public FunctionWithGrad {
+  FunctionWithGrad *pfunc;
+  OptimizerParam sparam;
+  OptimizerParam sparam_save;
+  Real slen;
+  Array<Real> s0;
+  Real energy;
+  Array<Real> gradenergy;
+public:
+  SaddleEpicycle(FunctionWithGrad *_pfunc): FunctionWithGrad(), sparam(), s0(), gradenergy() {pfunc=_pfunc;}
+  void init(const OptimizerParam &_sparam, Real _slen) {
+    sparam=_sparam;
+    sparam_save=_sparam;
+    slen=_slen;
+  }
+  void set_arg(const Array<Real> &c) {
+    cout << "Ion Motion" << endl;
+    SmallEpicycle sepi(pfunc);
+    sepi.init(c);
+    energy=pfunc->get_val(); // assumes set_arg was called in sepi;
+    cout << "energy= " << energy << endl;
+    Array<Real> f0,f1;
+    pfunc->get_grad(&f0);
+
+    system("cp str.out str_current.out");
+
+    cout << "grad(c)= "; tracev(f0);
+    if (s0.get_size()==0) {
+      ifstream file("epidir.out");
+      if (file) {
+	file >> s0;
+      }
+      else {
+	product(&s0,f0,-slen/norm(f0));
+	//	for (int i=0; i<s0.get_size(); i++) {
+	//	  s0(i)+=(2*uniform01()-1.)*sparam.trialstep*slen;
+	//	}
+      }
+      product(&s0,s0,slen/norm(s0));
+    }
+    Array<Real> ds0(s0);
+    conjugate_gradient_on_sphere(&s0,sparam,&sepi);
+    diff(&ds0,ds0,s0);
+    if (norm(ds0)!=0.0) {sparam.trialstep=max(min(1.5*norm(ds0),sparam_save.trialstep),sparam.trialstep/10.);}
+    cout << "epi_trial_step= " << sparam.trialstep << endl;
+    cout << "epidir= " << s0.get_size() << " "; tracev(s0);
+    {
+      ofstream file("epidir.out");
+      file << s0;
+    }
+
+    {
+      ofstream file("epipos.out");
+      file << c;
+    }
+    cout << "epipos= " << c.get_size() << " "; tracev(c);
+
+    Real b=inner_product(s0,f0)/inner_product(s0,s0);
+    Array<Real> fpar,fpar2,fperp;
+    product(&fpar,s0,b);
+    product(&fpar2,s0,2.*b);
+    diff(&gradenergy,f0,fpar2);
+
+    diff(&fperp,f0,fpar);
+    pfunc->get_grad(&f1); // assume set_arg was called in sepi;
+    Real curv=(inner_product(f1,s0)-inner_product(f0,s0))/inner_product(s0,s0);
+
+    cout << "grad_par= "; tracev(fpar);
+    cout << "grad_perp= "; tracev(fperp);
+    cout << "grad_tot= "; tracev(gradenergy);
+ 
+    cout << "mincurv= " << curv << "  energy= " << energy << "  grad_norm total= " << norm(gradenergy) << " par= " << norm(fpar) << " perp= " << norm(fperp) << endl;
+  }
+  Real get_val(void) const {return energy;}
+  void get_grad(Array<Real> *df) const {*df=gradenergy;}
+};
+
+Real find_saddle(Array<Real> *pc, const OptimizerParam &sparam, Real slen, const OptimizerParam &steepparam, const OptimizerParam &ionparam, FunctionWithGrad *pfunc) {
+  SaddleEpicycle mepi(pfunc);
+  mepi.init(sparam,slen);
+  if (steepest_descent(pc,steepparam,&mepi)) {return mepi.get_val();}
+  cout << "STARTCG" << endl;
+  conjugate_gradient(pc,ionparam,&mepi);
+  return mepi.get_val();
+}
+
+//these are dummy functions for debugging;
+
+Real myfr(Real r) {
+  return -1./(1.+ipow(r,2));
+}
+
+Real mylen(Real x, Real y) {
+  return sqrt(sqr(x)+sqr(y));
+}
+
+Real myf(Real x, Real y) {
+  return myfr(mylen(x,y))+myfr(mylen(x-3,y));
+}
+
+class MyFunc: public FunctionWithGrad {
+  Array<Real> x;
+  Array<Real> df;
+public:
+  MyFunc(void): FunctionWithGrad(), x() {}
+  void set_arg(const Array<Real> &_x) {
+    x=_x;
+    df.resize(x.get_size());
+    Real dx=0.01;
+    df(0)=(myf(x(0)+dx,x(1))-myf(x(0)-dx,x(1)))/(2.*dx);
+    df(1)=(myf(x(0),x(1)+dx)-myf(x(0),x(1)-dx))/(2.*dx);
+}
+  Real get_val(void) const {return myf(x(0),x(1));}
+  void get_grad(Array<Real> *pdf) const {
+    *pdf=df;
+  }
+};
+
+//end dummy functions;
+
+extern char *helpstring;
+
+int main(int argc, char *argv[]) {
+  // parse command line arguments or display help (see getvalue.h);
+  int dohelp=0;
+  
+  int sigdig=5;
+  OptimizerParam sparam,steepparam,ionparam;
+  sparam.gradtol=0.04;
+  sparam.trialstep=0.1;
+  sparam.maxstep=5.;
+  sparam.multline=2.0;
+  sparam.maxbrakline=5;
+  sparam.maxitline=3;
+  sparam.maxitcg=20;
+  sparam.badstrike=2;
+  sparam.itreset=5;
+  Real slen=0.1;
+
+  steepparam.trialstep=3e-3;
+  steepparam.maxitcg=0;
+
+  ionparam.gradtol=0.1;
+  ionparam.trialstep=0.005;
+  ionparam.maxstep=5.;
+  ionparam.multline=2.0;
+  ionparam.maxbrakline=5;
+  ionparam.maxitline=3;
+  ionparam.maxitcg=40;
+  ionparam.badstrike=2;
+  ionparam.itreset=5;
+  Real forcefact=3.;
+  int dimstrain=0;
+  int noscale=0;
+  int sleeptime=5;
+
+  int outputstr=0;
+  int relax=0;
+  int debug=0;
+  int analex=0;
+  int defaults=0;
+  Array<Real> tmpparam(2);
+  tmpparam(0)=0.3;
+  tmpparam(1)=0.2;
+
+  AskStruct options[]={
+    {"","INFlection DETection method " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-h","Display more help",BOOLVAL,&dohelp},
+    {"-egt","Epicycle Gradient Tolerance",REALVAL,&sparam.gradtol},
+    {"-ets","Epicycle Trial Step",REALVAL,&sparam.trialstep},
+    {"-ems","Epicycle Maximum Step multiplier",REALVAL,&sparam.maxstep},
+    {"-eml","Epicycle Multiplier in Line minimization",REALVAL,&sparam.multline},
+    {"-ebl","Epicycle maximum number of Bracketing steps in Line minimizations",INTVAL,&sparam.maxbrakline},
+    {"-eil","Epicycle maximum number of Iterations in Line minimizations",INTVAL,&sparam.maxitline},
+    {"-eic","Epicycle maximum number of Iterations in Conjugate gradient",INTVAL,&sparam.maxitcg},
+    {"-ebf","Epicycle motion Bad step Forgiveness",INTVAL,&sparam.badstrike},
+    {"-eir","Epicycle iterations between conjugate gradient reset",INTVAL,&sparam.itreset},
+    {"-el","Epicycle Length",REALVAL,&slen},
+
+    {"-ism","Ion motion Steepest descent Multiplier",REALVAL,&steepparam.trialstep},
+    {"-isi","Ion motion Steepest maximum number of Iterations",INTVAL,&steepparam.maxitcg},
+    {"-igt","Ion motion Gradient Tolerance",REALVAL,&ionparam.gradtol},
+    {"-its","Ion motion Trial Step",REALVAL,&ionparam.trialstep},
+    {"-ims","Ion motion Maximum Step multiplier",REALVAL,&ionparam.maxstep},
+    {"-iml","Ion motion Multiplier in Line minimization",REALVAL,&ionparam.multline},
+    {"-ibl","Ion motion maximum number of Bracketing steps in Line minimizations",INTVAL,&ionparam.maxbrakline},
+    {"-iil","Ion motion maximum number of Iterations in Line minimizations",INTVAL,&ionparam.maxitline},
+    {"-iic","Ion motion maximum number of Iterations in Conjugate gradient",INTVAL,&ionparam.maxitcg},
+    {"-ibf","Ion motion Bad step Forgiveness",INTVAL,&ionparam.badstrike},
+    {"-iir","Ion motion iterations between conjugate gradient reset",INTVAL,&ionparam.itreset},
+
+    {"-ff","Force scale Factor",REALVAL,&forcefact},
+    {"-ds","Dimension of the strain relaxation allowed (0: none (default), 1: along x, 2: along y,z 3: along x,y,z) ",INTVAL,&dimstrain},
+    {"-ns","Do Not Scale tolerance with number of atoms",BOOLVAL,&noscale},
+    {"-st","Sleep Time between read access",INTVAL,&sleeptime},
+    {"-d","Use all default values",BOOLVAL,&defaults},
+    {"-os","Output Structure defined by epipos.out into str.out",BOOLVAL,&outputstr},
+    {"-r","Relax to minimum (instead of finding saddle point)",BOOLVAL,&relax},
+    {"","For debugging only:",TITLEVAL,NULL},
+    {"-db","debug",BOOLVAL,&debug},
+    {"-aex","Analytical Example (for debugging)",BOOLVAL,&analex},
+    {"-t1","Temp param 1",REALVAL,&tmpparam(0)},
+    {"-t2","Temp param 2",REALVAL,&tmpparam(1)}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+
+  steepparam.gradtol=ionparam.gradtol;
+
+
+  if (analex) {
+    {
+      Real dx=0.01;
+      ofstream file("ftmp.out");
+      Array<Real> x(2);
+      for (x(0)=-2.; x(0)<=6.; x(0)+=0.05) {
+	for (x(1)=-2.; x(1)<=2.; x(1)+=0.05) {
+	  file << x(0) << " " << x(1) << " " << myf(x(0),x(1)) << endl;
+	}
+	file << endl;
+      }
+    }
+
+    MyFunc f;
+    Array<Real> x(2);
+    x=tmpparam;
+
+    if (relax) {
+      Real e=conjugate_gradient(&x,ionparam,&f);
+    }
+    else {
+      Real e=find_saddle(&x,sparam,slen,steepparam,ionparam,&f);
+    }
+    exit(0);
+  }
+
+
+  rMatrix3d axes;
+  Structure str;
+  Array<AutoString> atom_label;
+  {
+    Array<Array<int> > site_type_list;
+    ifstream file("str.in");
+    if (!file) {ERRORQUIT("Unable to open str.in");}
+    parse_lattice_file(&str.cell,&str.atom_pos,&str.atom_type,&site_type_list,&atom_label,file,&axes);
+    fix_atom_type(&str,site_type_list);
+  }
+
+  if (!noscale) {
+    Real scaletol=(Real)str.atom_pos.get_size();
+    sparam.gradtol*=scaletol;
+    ionparam.gradtol*=scaletol;
+    steepparam.gradtol*=scaletol;
+  }
+
+  OptimizedStructure optstr;
+  Array<Real> x;
+  optstr.init(&x,axes,str,atom_label,forcefact,dimstrain);
+  optstr.sleeptime=sleeptime;
+
+  Real e;
+  if (outputstr) {
+    ifstream file("epipos.out");
+    if (file) {
+      file >> x;
+    }
+    Structure curstr;
+    optstr.vect_to_str(&curstr,x);
+    {
+      ofstream file("str.out");
+      file.setf(ios::fixed);
+      file.precision(5);
+      write_structure(curstr,atom_label,axes,file,0);
+    }
+  }
+  else if (relax) {
+    e=conjugate_gradient(&x,ionparam,&optstr);
+  }
+  else {
+    ifstream file("epipos.out");
+    if (file) {
+      file >> x;
+    }
+    e=find_saddle(&x, sparam,slen,steepparam,ionparam,&optstr);
+  }
+
+  {
+    ofstream ofile("cenergy.out");
+    ofile.setf(ios::fixed);
+    ofile.precision(sigdig);
+    ofile << e << endl;
+  }
+
+  Structure relstr;
+  optstr.vect_to_str(&relstr,x);
+  {
+    ofstream ofile("cstr_relax.out");
+    ofile.setf(ios::fixed);
+    ofile.precision(sigdig);
+    write_structure(relstr,atom_label,axes,ofile,0);
+  }
+  cout << "epic terminated normally" << endl;
+}
diff --git a/src/epichelp.hlp b/src/epichelp.hlp
new file mode 100644
index 0000000..725171b
--- /dev/null
+++ b/src/epichelp.hlp
@@ -0,0 +1,99 @@
+Summary
+
+This code find a saddle using a modification of the dimer method called the epicycle method.
+An epicycle differs from a dimer in that one of the system images lies in the center and the other one is rotating around it while in a dimer
+the two images lie symmetrically about the center.
+The algorithm is described in:
+A. van de Walle, S. Kadkhodaei, R. Sun, and Q.-J. Hong., 'Epicycle method for elasticity limit calculations.',
+Phys. Rev. B, 95:144113, 2017. http://dx.doi.org/10.1103/PhysRevB.95.144113
+
+It is implemented as two nested optimization problems:
+an inner optimization problem to find the softest phonon mode using a modification of the dimer method (called the epicycle method) and
+an outer optimization problem to find the actual atomic geometry.
+
+All options that pertain to the inner 'epicycle' optimization start with '-e' while
+those that control ionic (and cell parameter) movement start with '-i'.
+Both optimization are implemented via a conjugate gradient algorithm.
+
+Parameters controlling the optimization
+
+-el  (Epicycle Length, in Angstrom) specifies the distance between the two images of the epicycle.
+-egt (Epicycle Gradient Tolerance, in eV/Ang^2) is the stopping criterion for the soft mode search algorithm.
+-ets (Epicycle Trial Step, in radiant) trial step for the line minimizations.
+     If this trial step fails to bracket the minimum, the step is size multiplied by the...
+-eml (Epicycle Multiplier in Line minimization) until the minimum is bracketed.
+     But the step size will never exceed the...
+-ems (Epicycle Maximum Step multiplier).
+     The actual maximum step is equal to trial step times the multiplier.
+     Bracketing stops when a bracket is found or the
+-ebl (Epicycle maximum number of Bracketing steps in Line minimizations) is reached.
+     Once the bracketing step is done, the algorithm does a sequant search, finding the point most likely to have zero derivative
+     based on the derivatives at the end points of the bracket. If the predicted point falls too close to the endpoints
+     (not in the middle half of the bracket) a bisection step is taken instead, except the first 't' times this occurs,
+     where 't' is the...
+-ebf (Epicycle motion Bad step Forgiveness).
+     This is repeated until either the gradiant tolerance is met (-egt divided by sqrt(number of degrees of freedom ) or the...
+-eil (Epicycle maximum number of Iterations in Line minimizations) is reached.
+     The line minimizations are embedded in a conjugate gradient proceedure which is repeated until the gradient tolerance (-egt) is met or the ...
+-eic (Epicycle maximum number of Iterations in Conjugate gradient) is reached.
+     As in any conjugate gradient method, the conjugate direction reset to steepest descent every...
+-eir (Epicycle iterations between conjugate gradient reset) steps.
+
+For the outer optimization problem (ion motion), the same parameters are available: with the initial '-e' replaced by '-i':
+-igt,-its,-iml,-ims,-ibl,-ibf,-iil,-iic,iir.
+     One difference is that -igt is in eV/Ang and -its and -ims are in Angstrom.
+     In addition, the outer optimization start with a few steps of steepest descent, indicated by the
+-isi (Ion motion Steepest maximum number of Iterations) parameter.
+     This helps because the outer optimization problem can be far from quadratic in behavior initially.
+     The step size is equal to the force times the
+-ism (Ion motion Steepest descent Multiplier, in Angstrom^2/eV).
+     The outer optimization problem also optimizes cell shape in addition to ionic coordinates.
+     To make cell degress of freedom comparable to atomic coordinates, the following scaling is used:
+     The 'force' on the cell is Omega^(2/3) * (stress tensor) * f where Omega is the average atomic volume for the initial configuration
+     and f is a constant set with:
+ -ff (Force scale Factor, dimensionless).
+     The cell shape is parametrized by n*Omega^(1/3)*strain/f where n is the number of atoms.
+     This convention ensures that stress and cell parameters scale approriately with cell size and have units and magnitudes
+     comparable to the atomic coordinates. Note that the atomic coordinates are stored internally as the coordinates for the
+     initial cell shape (and are distorded according the strain acting on the cell).
+-ds  indicates whether and how to relax the cell shape. 0 (the default) means no cell relaxations,
+     3 means fully general 3d strains are allowed, 2 means means fully general 2d strains, etc.
+     The unique axis is x be default but can be changed by adding 4 (for y axis) or 8 (for z axis).
+-st (Sleep Time between read access) is the time between each attempt to check if the calculation lauched has completed.
+
+Input files
+  str.in  The initial structure geometry in standard ATAT format (see mmaps -h)
+ Optionally the following files can be read to continue a previous run (see below for a description):
+  epidir.out
+  epipos.out
+
+Final output files
+  cstr_relax.out  The optimized inflection point geometry at the end of the calculations.
+  cenergy.out     The corresponding final energy.
+  stdout          Log file (written to infdet.log if called by robustrelax_xxxx)
+
+A few notes about the log file (assuming it is redirected to infdet.log):
+  -The inner optimization problem output is bracketted by the phrases 'begin on_sphere' and 'end on_sphere'.
+  -For a quick overview of the progress, use:      grep curv infdet.log
+  -For a more detailed view (each c.g. step), use: grep norm infdet.log
+   The inner optimization steps are indicated by s_gnorm while the outer by l_gnorm.
+  -To see each function evaluation, use:           grep dfx infdet.log
+  -To see the whole history of epicycle positions and directions:
+                                                   grep -e epipos -e epidir infdet.log
+
+Intermediate input/output files
+ The infdet code relies on an external program to obtain its energy and force data. At each optimization step, it writes:
+  busy            A semaphore file indicating that the external program should run now.
+  str.out         The current geometry to be run by the external code
+ When done, the external program deletes the busy file and infdet knows it has to read:
+  force.out       the forces acting on each atom (one 3d vector per line)
+  stress.out      the stress tensor acting on the cell
+  energy          the total energy
+  str_relax.out   the atomic coordinate (same as str.out but perhaps re-ordered - forces will be re-ordered accordingly)
+
+ As the optimization progresses, the current status is written to various files:
+  str_current.out   the current best approximation to the inflection point (in standard ATAT format)
+  epipos.out        the current best approximation to the inflection point (as a vector, in internal format)
+  epidir.out        the current direction of the epicycle (softest phonon mode)
+                    Note that the whole history of these values are available in the log file, prefixed by
+                    epipos= and epidir= , which can be used to restart an aborted or misbehaving run.
diff --git a/src/equil.c++ b/src/equil.c++
new file mode 100644
index 0000000..e0901a5
--- /dev/null
+++ b/src/equil.c++
@@ -0,0 +1,162 @@
+#include "equil.h"
+
+Array<Real> equildummyarray;
+
+Equilibrator::Equilibrator(void): cur_sum(), cur_sum2(), bin_sum(), bin_sum2(), good_val(), buf_val() {}
+
+Equilibrator::Equilibrator(Real _prec, int _which_elem, int init_granularity, int nb_bin):
+  cur_sum(), cur_sum2(), bin_sum(), bin_sum2(), good_val(), buf_val() {
+  init(_prec,_which_elem,init_granularity,nb_bin);
+}
+
+void Equilibrator::init(Real _prec, int _which_elem, int init_granularity, int nb_bin) {
+  prec=_prec;
+  which_elem=_which_elem;
+  if (nb_bin%2==1) ERRORQUIT("nb_bin must be even");
+  granularity=init_granularity;
+  cur_corr_len=granularity/2;
+  cur_bin=1;
+  cur_cnt=0;
+  cur_sum.resize(0); // init in new_data;
+  bin_sum.resize(nb_bin+1);
+  bin_sum2.resize(nb_bin+1);
+  buf_corr.resize(nb_bin+1);
+  buf_val.resize(granularity);
+}
+
+int Equilibrator::new_data(const Array<Real> &data) {
+  if (cur_sum.get_size()==0) {
+    int data_size=data.get_size();
+    cur_sum.resize(data_size);
+    cur_sum2.resize(data_size);
+    zero_array(&cur_sum);
+    zero_array(&cur_sum2);
+    for (int i=0; i<bin_sum.get_size(); i++) {
+      bin_sum(i).resize(data_size);
+      bin_sum2(i).resize(data_size);
+      zero_array(&bin_sum(i));
+      zero_array(&bin_sum2(i));
+    }
+  }
+  buf_val(cur_cnt)=data(which_elem);
+  sum(&cur_sum,cur_sum,data);
+  Array<Real> data2;
+  product_diag(&data2,data,data);
+  sum(&cur_sum2,cur_sum2,data2);
+  cur_cnt++;
+  if (cur_cnt==granularity) {
+    bin_sum(cur_bin)=cur_sum;
+    bin_sum2(cur_bin)=cur_sum2;
+    
+    Real corr;
+    Real last_corr=0.5;
+    int done=0;
+    while (!done) {
+      corr=0.;
+      for (int i=0; i<granularity-cur_corr_len; i++) {
+	corr+=buf_val(i)*buf_val(i+cur_corr_len);
+      }
+      corr/=(Real)(granularity-cur_corr_len);
+      corr-=sqr((bin_sum(cur_bin)(which_elem)-bin_sum(cur_bin-1)(which_elem))/(Real)granularity);
+      Real var=(bin_sum2(cur_bin)(which_elem)-bin_sum2(cur_bin-1)(which_elem))/(Real)granularity
+	-sqr((bin_sum(cur_bin)(which_elem)-bin_sum(cur_bin-1)(which_elem))/(Real)granularity);
+      if (var>0) {
+	corr/=var;
+      }
+      else {
+	corr=1.;
+      }
+      done=1;
+      if (corr<0.) corr=0.;
+      if (corr<0.25 && last_corr<=0.75 && cur_corr_len>=2) {cur_corr_len/=2; done=0;}
+      if (corr>0.75 && last_corr>=0.25 && cur_corr_len<granularity/4) {cur_corr_len*=2; done=0;}
+      last_corr=corr;
+    }
+    corr=pow(corr,1./(Real)cur_corr_len);
+    buf_corr(cur_bin)=corr;
+    
+    int b;
+    for (b=cur_bin/2; b>=1; b--) {
+      Real block1=(bin_sum(cur_bin  )(which_elem)-bin_sum(cur_bin-  b)(which_elem))/(Real)(granularity*b);
+      Real block2=(bin_sum(cur_bin-b)(which_elem)-bin_sum(cur_bin-2*b)(which_elem))/(Real)(granularity*b);
+      if (fabs(block1-block2)<prec) {
+	int bin1=cur_bin-2*b;
+	Real n=(Real)(granularity*2*b);
+	Real avg_corr=0.;
+	for (int i=bin1+1; i<=cur_bin; i++) {
+	  //	  avg_corr+=corr;
+	  avg_corr+=buf_corr[i];
+	}
+	avg_corr/=(Real)(cur_bin-bin1);
+	Real var=((bin_sum2(cur_bin)(which_elem)-bin_sum2(bin1)(which_elem))/n-sqr((bin_sum(cur_bin)(which_elem)-bin_sum(bin1)(which_elem))/n))/n;
+	if ((1.-avg_corr)!=0.) {
+	  var*=(1.+avg_corr)/(1.-avg_corr);
+	  if (var<sqr(prec) && var>0) {
+	    diff(&good_val,bin_sum(cur_bin),bin_sum(bin1));
+	    product(&good_val,good_val,1./n);
+	    diff(&good_val2,bin_sum2(cur_bin),bin_sum2(bin1));
+	    product(&good_val2,good_val2,1./n);
+	    Array<Real> tmp;
+	    product_diag(&tmp,good_val,good_val);
+	    diff(&good_val2,good_val2,tmp);
+	    equil=bin1*granularity;
+	    step=(cur_bin-bin1)*granularity;
+	    break;
+	  }
+	}
+      }
+    }
+    
+    cur_cnt=0;
+    cur_bin++;
+    if (cur_bin==bin_sum.get_size()) {
+      int i,j;
+      for (i=1,j=2; j<bin_sum.get_size(); i++,j+=2) {
+	bin_sum(i)=bin_sum(j);
+	bin_sum2(i)=bin_sum2(j);
+	buf_corr(i)=(buf_corr(j-1)+buf_corr(j))/2.;
+      }
+      for (; i<bin_sum.get_size(); i++) {
+	zero_array(&bin_sum(i));
+	zero_array(&bin_sum2(i));
+      }
+      cur_bin=(bin_sum.get_size()-1)/2+1;
+      granularity*=2;
+      buf_val.resize(granularity);
+    }
+  }
+  return (good_val.get_size()==0);
+}
+
+int Accumulator::new_data(const Array<Real> &data) {
+  if (cur_sum.get_size()==0) {
+    cur_sum.resize(data.get_size());
+    zero_array(&cur_sum);
+    cur_sum2.resize(data.get_size());
+    zero_array(&cur_sum2);
+    cur_n=0;
+  }
+  sum(&cur_sum,cur_sum,data);
+  Array<Real> data2;
+  product_diag(&data2,data,data);
+  sum(&cur_sum2,cur_sum2,data2);
+  cur_n++;
+  return (cur_n<max_n);
+}
+
+void Accumulator::accum(void) {
+  product(&good_val,cur_sum,1./(Real)cur_n);
+  product(&good_val2,cur_sum2,1./(Real)cur_n);
+  Array<Real> tmp;
+  product_diag(&tmp,good_val,good_val);
+  diff(&good_val2,good_val2,tmp);
+}
+
+GenericAccumulator *create_accum(int n_step, Real prec, int which_elem) {
+  if (prec==0) {
+    return new Accumulator(n_step);
+  }
+  else {
+    return new Equilibrator(prec,which_elem);
+  }
+}
diff --git a/src/equil.hh b/src/equil.hh
new file mode 100644
index 0000000..5aede38
--- /dev/null
+++ b/src/equil.hh
@@ -0,0 +1,60 @@
+#ifndef _EQUIL_H_
+#define _EQUIL_H_
+
+#include "arraylist.h"
+#include "linalg.h"
+
+extern Array<Real> equildummyarray;
+
+class GenericAccumulator {
+ public:
+  virtual int new_data(const Array<Real> &data) {return 0;}
+  virtual const Array<Real> & get_mean(void) {return equildummyarray;}
+  virtual const Array<Real> & get_var(void) {return equildummyarray;}
+  virtual void get_step(int *pequil,int *pstep) { }
+};
+
+class Equilibrator: public GenericAccumulator {
+  int granularity;
+  int cur_bin;
+  int cur_cnt;
+  Array<Real> cur_sum;
+  Array<Real> cur_sum2;
+  Array<ArrayReal> bin_sum;
+  Array<ArrayReal> bin_sum2;
+  Array<Real> buf_corr;
+  int cur_corr_len;
+  Real prec;
+  int which_elem;
+  Array<Real> good_val;
+  Array<Real> good_val2;
+  Array<Real> buf_val;
+  int equil,step;
+ public:
+  Equilibrator(void);
+  Equilibrator(Real _prec, int _which_elem=0, int init_granularity=200, int nb_bin=16);
+  void init(Real _prec, int _which_elem=0, int init_granularity=200, int nb_bin=16);
+  int new_data(const Array<Real> &data);
+  const Array<Real> & get_mean(void) {return good_val;}
+  const Array<Real> & get_var(void) {return good_val2;}
+  void get_step(int *pequil,int *pstep) {if (pequil) *pequil=equil; if (pstep) *pstep=step;}
+};
+
+class Accumulator: public GenericAccumulator {
+  int max_n;
+  int cur_n;
+  Array<Real> cur_sum;
+  Array<Real> cur_sum2;
+  Array<Real> good_val;
+  Array<Real> good_val2;
+  void accum(void);
+public:
+  Accumulator(int _max_n=0): cur_sum(), cur_sum2(), good_val() {max_n=_max_n; cur_n=0;}
+  int new_data(const Array<Real> &data);
+  const Array<Real> & get_mean(void) {accum(); return good_val; }
+  const Array<Real> & get_var(void) {accum(); return good_val2; }
+  void get_step(int *pequil,int *pstep) {if (pstep) *pstep=cur_n;}
+};
+
+GenericAccumulator *create_accum(int n_step, Real prec, int which_elem=0);
+#endif
diff --git a/src/extractgaps b/src/extractgaps
new file mode 100755
index 0000000..c254766
--- /dev/null
+++ b/src/extractgaps
@@ -0,0 +1,31 @@
+#!/bin/csh
+
+foreach file ( OUTCAR.static OUTCAR OUTCAR.relax )
+  if ( -e $file ) then
+    set mycatfile="cat $file"
+  endif
+  if ( -e ${file}.gz ) then
+    set mycatfile="zcat ${file}.gz"
+  endif
+end
+
+
+$mycatfile | getlines -bt 'absolut eigen' '-----' | grep -v '\-\-\-' | tail -n +3 |\
+awk '{x=$4; y=$5; z=$6; getline;\
+if ($1!="") {\
+  cb=""; vb="";\
+  while (1) {\
+    getline;\
+    if ($1=="") break;\
+    if ($3>0.5) {vb=$2;}\
+    if ($3<0.5 && cb=="") {cb=$2;}\
+  }\
+  print x,y,z,vb,cb;\
+}\
+}' >! allk.tmp
+
+if ( x$1 == "x-k" ) then
+  cat allk.tmp
+else
+  grep -v '^ *$' allk.tmp | awk 'BEGIN {vb=-10000; cb=10000} {vb=($4>vb ? $4 : vb); cb=($5<cb ? $5 : cb)} END {gap=cb-vb; if (gap<0) {gap=0;} print gap}'
+endif
diff --git a/src/felec.c++ b/src/felec.c++
new file mode 100644
index 0000000..96399d0
--- /dev/null
+++ b/src/felec.c++
@@ -0,0 +1,201 @@
+#include <fstream.h>
+#include "getvalue.h"
+#include "integer.h"
+#include "version.h"
+#include "arraylist.h"
+#include "parse.h"
+
+Real calc_nelec(const Array<Real> &dos, Real mu, Real w) {
+  Real ne=0.;
+  for (int i=0; i<dos.get_size(); i++) {
+    ne+=dos(i)/(exp(((Real)i-mu)/w)+1.);
+  }
+  return(ne);
+}
+
+Real calc_Selec(const Array<Real> &dos, Real mu, Real w) {
+  Real S=0.;
+  for (int i=0; i<dos.get_size(); i++) {
+    Real f=1./(exp(((Real)i-mu)/w)+1.);
+    if (f>1e-5 && (1-f)>1e-5) {
+      S+=-dos(i)*(f*log(f)+(1.-f)*log(1.-f));
+    }
+  }
+  return(S);
+}
+
+Real calc_Eelec(const Array<Real> &dos, Real mu, Real w, Real dE) {
+  Real E=0.;
+  for (int i=0; i<dos.get_size(); i++) {
+    Real e=dE*(Real)i;
+    Real f;
+    if ((e-mu) < -30.*w) {
+      f=1.;
+    }
+    else if ((e-mu) > 30.*w) {
+      f=0.;
+    }
+    else {
+      f=1./(exp((e-mu)/w)+1.);
+    }
+    E+=dos(i)*e*f;
+  }
+  return(E);
+}
+
+int file_exists(char *filename) {
+  ifstream file(filename);
+  if (file) {return 1;} else {return 0;}
+}
+
+extern char *helpstring;
+
+int main(int argc, char *argv[]) {
+  Real T0=0.;
+  Real T1=2000.;
+  Real dT=100.;
+  if (file_exists("../Trange.in")) {
+    ifstream tfile("../Trange.in");
+    cerr << "Reading Trange.in file." << endl;
+    T0=0;
+    int nT=0;
+    tfile >> T1 >> nT;
+    dT=(T1-T0)/MAX(1,nT-1);
+  }
+
+  char *dosfilename="dos.out";
+  Real kboltzman=1.380658e-23/1.60217733e-19; // k_B in eV/K;
+  int peratom=0;
+  Real perfewer=1.;
+  Real smooth=0.;
+  int sigdig=5;
+  int nofreee=0;
+  int dohelp=0;
+  int dummy=0;
+  AskStruct options[]={
+    {"","Electronic free energy calculator " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-dos","DOS input file name (default: dos.out)",STRINGVAL,&dosfilename},
+    {"-T0","Minimum temperature (default: 0)",REALVAL,&T0},
+    {"-T1","Maximum temperature (default: 2000)",REALVAL,&T1},
+    {"-dT","Temperature step (default: 100)",REALVAL,&dT},
+    {"-kb","Boltzman's constant (default: in eV/K)",REALVAL,&kboltzman},
+    {"-pa","Output free energy per atom instead of per unit cell",BOOLVAL,&peratom},
+    {"-sc","Correction factor if spectator ion are present",REALVAL,&perfewer},
+    {"-sd","Smooth DOS with a Gaussian this width",REALVAL,&smooth},
+    {"-nf","Do not calculate free energy",BOOLVAL,&nofreee},
+    {"-sig","Number of significant digits to print in output files",INTVAL,&sigdig},
+    {"-h","Display more help",BOOLVAL,&dohelp},
+    {"-d","Use all default values",BOOLVAL,&dummy}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+
+  Real denom_atom=1.;
+  if (peratom) {
+    ifstream file("str.out");
+    if (!file) ERRORQUIT("Unable to open str.out, needed for -pa option");
+    Structure str;
+    Array<Arrayint> labellookup;
+    Array<AutoString> label;
+    parse_lattice_file(&str.cell, &str.atom_pos, &str.atom_type, &labellookup, &label, file);
+    denom_atom=(Real)(str.atom_pos.get_size());
+  }
+
+  Real nelec=0;
+  Real dE=0.;
+  Real scale=0.;
+  Array<Real> dos;
+  {
+    ifstream dosfile(dosfilename);
+    if (!dosfile) {ERRORQUIT("Unable to open DOS input file.");}
+    dosfile >> nelec >> dE >> scale;
+    LinkedList<Real> list;
+    while (skip_delim(dosfile)) {
+      Real dens;
+      dosfile >> dens;
+      list << new Real(dens*dE);
+    }
+    LinkedList_to_Array(&dos,list);
+  }
+
+  Real ne=0.;
+  Real oldne=0.;
+  int iEf=0;
+  while (ne<nelec && iEf<dos.get_size()) {
+    oldne=ne;
+    ne+=dos(iEf);
+    iEf++;
+  }
+  Real fEf=(nelec-oldne)/(ne-oldne);
+  Real Ef=dE*((Real)(iEf-1)+fEf);
+  {
+    Array<Real> sdos(dos.get_size());
+    if (smooth>0.) {
+      zero_array(&sdos);
+      Real se=smooth/dE;
+      Real c=1./sqrt(2*M_PI)/se;
+      for (int i=0; i<dos.get_size(); i++) {
+	for (int j=0; j<dos.get_size(); j++) {
+	  sdos(i)+=dos(j)*c*exp(-sqr((Real)(i-j)/se));
+	}
+      }
+    } else {
+      sdos=dos;
+    }
+    ofstream dosout("plotdos.out");
+    for (int i=0; i<sdos.get_size(); i++) {
+      dosout << dE*(Real)i-Ef << '\t' << sdos(i)/dE*scale*perfewer/denom_atom << endl;
+    }
+    {
+      Real dens=(1-fEf)*sdos(iEf)+fEf*sdos(iEf+1);
+      Real ksommer=-(1./6.)*sqr(M_PI*kboltzman)*dens/dE*scale*perfewer/denom_atom;
+      ofstream ksommerout("ksommer");
+      ksommerout << ksommer << endl;
+    }
+  }
+
+  if (nofreee) {return 0;}
+
+  Real ne_tol=1e-7*nelec;
+
+  Real E0=MAXFLOAT;
+  {
+    ofstream logfile("felec.log");
+    ofstream outfile("felec");
+    for (Real T=T0; T<=T1+zero_tolerance; T+=dT) {
+      if (T<zero_tolerance) {
+	logfile << 0 << '\t' << 0 << endl;
+	outfile << 0 << endl;
+      }
+      else {
+	Real El=Ef;
+	Real Eh=Ef;
+	while (calc_nelec(dos,El/dE,kboltzman*T/dE)>nelec) El-=kboltzman*T;
+	while (calc_nelec(dos,Eh/dE,kboltzman*T/dE)<nelec) Eh+=kboltzman*T;
+	Real ne;
+	Real mu;
+	do {
+	  mu=(Eh+El)/2.;
+	  ne=calc_nelec(dos,mu/dE,kboltzman*T/dE);
+	  if (ne<nelec) El=mu; else Eh=mu;
+	} while (fabs(ne-nelec)>ne_tol);
+	Real f=-kboltzman*T*calc_Selec(dos,mu/dE,kboltzman*T/dE);
+	if (T>0.) {
+	  if (E0==MAXFLOAT) {
+	    E0=calc_Eelec(dos,mu,kboltzman*dT,dE);
+	  }
+	  f+=calc_Eelec(dos,mu,kboltzman*T,dE)-E0;
+	}
+	f*=scale*perfewer/denom_atom;
+	logfile << T << '\t' << f << endl;
+	outfile << f << endl;
+      }
+    }
+  }
+}
diff --git a/src/felechelp.hlp b/src/felechelp.hlp
new file mode 100644
index 0000000..9c2cf94
--- /dev/null
+++ b/src/felechelp.hlp
@@ -0,0 +1,43 @@
+This code calculates the electronic free energy within the one-electron
+and temperature-independent bands approximations.
+
+It needs an dos.out input file (whose name can be changed with -dos option) that
+has the following format:
+ [number of electron in unitcell]
+ [energy width of each bins used to calculate the dos]
+ [a multiplicative scale factor to adjust units]
+ [the density in each bin, in states/unit cell/energy] <- repeated
+
+The code calculates the electronic free energy from temperature T0 to T1 in steps of dT.
+  a) The defaults are T0=0 T1=2000 dT=100.
+  b) If a file Trange.in exists in the upper directory, it is used to set T0,T1,dT:
+     Trange.in must contain two numbers on one line separated by a space: T1 (T1/dT+1).
+     Note that T0=0 always.
+     For phase diagram calculations, you must use this method to specify the temperature range.
+  c) These defaults can be overridden by the -T0, -T1 and -dT options.
+
+The output files contain the free energy per unit cell.
+  felec.log contain temperature and corresponding free energy on each line.
+  felec contains the free energies only.
+  plotdos.out contains the dos (col 1: energy normalized so that Ef=0 , col 2: DOS)
+
+-> For including electronic entropy in phase diagram calculations
+
+ You are likely to use this code as follow:
+
+  #first create the Trange.in file for up to 2000K in intervals of 100K:
+  echo 2000 21 > Trange.in
+
+  #This executes the svsl code in each subdirectory containing dos.out but no error file.
+  foreachfile -e dos.out pwd \\; felec [options if desired]
+
+  #constructs a cluster expansion of the electronic free energy (eci are in felec.eci)
+  clusterexpand felec
+
+  #add the energetic eci from eci.out to the electronic eci from felec.eci and create the teci.out
+  #file that will be read by the Monte Carlo code.
+  mkteci felec.eci
+
+  #you can even combine vibrational and electronic eci:
+  mkteci fvib.eci felec.eci
+
diff --git a/src/fempmag.c++ b/src/fempmag.c++
new file mode 100644
index 0000000..6f1ce0c
--- /dev/null
+++ b/src/fempmag.c++
@@ -0,0 +1,102 @@
+#include "xtalutil.h"
+#include "getvalue.h"
+#include "parse.h"
+#include "version.h"
+#include <fstream.h>
+
+Real calc_empirical_mag_free_energy(Real spin, Real T, Real Tc, Real kB, Real p) {
+  Real tau=T/Tc;
+  Real A=518./1125. + (11692./15975.)*((1./p)-1.);
+  Real tauf;
+  if (tau<1.) {
+    tauf=tau-(1./A)*(79./(140.*p) + tau*(474./497.)*((1./p)-1)*(pow(tau,3.)/6. + pow(tau,9.)/135. + pow(tau,15.)/600.) );
+  }
+  else {
+    tauf=(-tau/A)*(pow(tau,-5.)/10. + pow(tau,-15.)/315. + pow(tau,-25.)/1500.);
+  }
+  return (kB*Tc*tauf*log(spin+1));
+}
+
+extern char *helpstring;
+
+int main(int argc, char *argv[]) {
+  char *strfilename="str.out";
+  char *Tcurriefilename="tcurrie";
+  char *magmomfilename="magmom";
+  int sigdig=5;
+  int dohelp=0;
+  Real kboltzman=1.380658e-23/1.60217733e-19; // k_B in eV/K;
+  int peratom=0;
+  Real perfewer=1.;
+  int refgs=0;
+  Real p=0.28;
+  int dummy=0;
+  Real T0=0.;
+  Real T1=2000.;
+  Real dT=100.;
+  if (file_exists("../Trange.in")) {
+    ifstream tfile("../Trange.in");
+    cerr << "Reading Trange.in file." << endl;
+    T0=0;
+    int nT=0;
+    tfile >> T1 >> nT;
+    dT=(T1-T0)/MAX(1,nT-1);
+  }
+
+  AskStruct options[]={
+    {"","Empirical magnetic free energy calculator, version " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-s","Input file defining the structure (default: str.out)",STRINGVAL,&strfilename},
+    {"-tc","Input file containing the Currie Temperature (default: tcurrie)",STRINGVAL,&Tcurriefilename},
+    {"-mm","Input file containing the TOTAL magnetic moment (default: magmom)",STRINGVAL,&magmomfilename},
+    {"-p","Ratio of magnetic enthalpy due to SRO to total enthalpy (for fcc or hcp, use 0.28 (default), for bcc, use 0.4)",REALVAL,&p},
+    {"-T0","Minimum temperature (default: 0)",REALVAL,&T0},
+    {"-T1","Maximum temperature (default: 2000)",REALVAL,&T1},
+    {"-dT","Temperature step (default: 100)",REALVAL,&dT},
+    {"-kb","Boltzman's constant (default: in eV/K)",REALVAL,&kboltzman},
+    {"-pa","Give free energy per atom",BOOLVAL,&peratom},
+    {"-sc","Correction factor if spectator ion are present",REALVAL,&perfewer},
+    {"-rh","Use high-temperature enthalpy as reference",BOOLVAL,&refgs},
+    {"-sig","Number of significant digits to print in output files",INTVAL,&sigdig},
+    {"-d","Use all default values",BOOLVAL,&dummy},
+    {"-h","Display more help",BOOLVAL,&dohelp}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+  Structure str;
+  Array<Arrayint> labellookup;
+  Array<AutoString> label;
+  {
+    ifstream strfile(strfilename);
+    if (!strfile) ERRORQUIT("Unable to open structure file");
+    parse_lattice_file(&str.cell, &str.atom_pos, &str.atom_type, &labellookup, &label, strfile);
+  }
+  Real Tcurrie=0.;
+  {
+    ifstream file(Tcurriefilename);
+    if (!file) {ERRORQUIT("Unable to open currie temperature file");}
+    file >> Tcurrie;
+  }
+  Real magmom=0.;
+  Real denom=(Real)(str.atom_pos.get_size());
+  {
+    ifstream file(magmomfilename);
+    if (!file) {ERRORQUIT("Unable to open magnetic moment file");}
+    file >> magmom;
+    magmom=fabs(magmom)/denom;
+  }
+  {
+    ofstream file("fmag");
+    file.setf(ios::fixed);
+    file.precision(sigdig);
+    for (Real T=T0; T<=T1+zero_tolerance; T+=dT) {
+      Real F=calc_empirical_mag_free_energy(magmom,T,Tcurrie,kboltzman,p)*(peratom ? 1. : denom )*perfewer;
+      file << F+(refgs ? -kboltzman*T*log(magmom+1) : 0) << endl;
+    }
+  }
+}
diff --git a/src/fempmaghelp.hlp b/src/fempmaghelp.hlp
new file mode 100644
index 0000000..78e19b6
--- /dev/null
+++ b/src/fempmaghelp.hlp
@@ -0,0 +1 @@
+I. Ohnuma et al., Phase equilibria in the Fe-Co binary system, Acta Materialia 50 (2002) 379.
diff --git a/src/fftn.c++ b/src/fftn.c++
new file mode 100644
index 0000000..c29471a
--- /dev/null
+++ b/src/fftn.c++
@@ -0,0 +1,1195 @@
+/*--------------------------------*-C-*---------------------------------*
+ * File:
+ *	fftn.c
+ *
+ *	multivariate complex Fourier transform, computed in place
+ *	using mixed-radix Fast Fourier Transform algorithm.
+ *
+ *	Fortran code by:
+ *	    RC Singleton, Stanford Research Institute, Sept. 1968
+ *		NIST Guide to Available Math Software.
+ *		Source for module FFT from package GO.
+ *		Retrieved from NETLIB on Wed Jul  5 11:50:07 1995.
+ *	translated by f2c (version 19950721) and with lots of cleanup
+ *	to make it resemble C by:
+ *	    MJ Olesen, Queen's University at Kingston, 1995-97
+ */
+/*{{{ Copyright: */
+/*
+ * Copyright(c)1995,97 Mark Olesen <olesen@me.QueensU.CA>
+ *		Queen's Univ at Kingston (Canada)
+ *
+ * Permission to use, copy, modify, and distribute this software for
+ * any purpose without fee is hereby granted, provided that this
+ * entire notice is included in all copies of any software which is
+ * or includes a copy or modification of this software and in all
+ * copies of the supporting documentation for such software.
+ *
+ * THIS SOFTWARE IS BEING PROVIDED "AS IS", WITHOUT ANY EXPRESS OR
+ * IMPLIED WARRANTY.  IN PARTICULAR, NEITHER THE AUTHOR NOR QUEEN'S
+ * UNIVERSITY AT KINGSTON MAKES ANY REPRESENTATION OR WARRANTY OF ANY
+ * KIND CONCERNING THE MERCHANTABILITY OF THIS SOFTWARE OR ITS
+ * FITNESS FOR ANY PARTICULAR PURPOSE.
+ *
+ * All of which is to say that you can do what you like with this
+ * source code provided you don't try to sell it as your own and you
+ * include an unaltered copy of this message (including the
+ * copyright).
+ *
+ * It is also implicitly understood that bug fixes and improvements
+ * should make their way back to the general Internet community so
+ * that everyone benefits.
+ *----------------------------------------------------------------------*/
+/*}}}*/
+/*{{{ notes: */
+/*
+ * Public:
+ *	fft_free
+ *	fftn / fftnf
+ *	(these are documented in the header file)
+ *
+ * Private:
+ *	fftradix / fftradixf
+ *
+ * ----------------------------------------------------------------------*
+ * int fftradix (REAL Re[], REAL Im[], size_t nTotal, size_t nPass,
+ *		 size_t nSpan, int iSign, size_t maxFactors,
+ *		 size_t maxPerm);
+ *
+ * RE and IM hold the real and imaginary components of the data, and
+ * return the resulting real and imaginary Fourier coefficients.
+ * Multidimensional data *must* be allocated contiguously.  There is
+ * no limit on the number of dimensions.
+ *
+ *
+ * Although there is no limit on the number of dimensions, fftradix()
+ * must be called once for each dimension, but the calls may be in
+ * any order.
+ *
+ * NTOTAL = the total number of complex data values
+ * NPASS  = the dimension of the current variable
+ * NSPAN/NPASS = the spacing of consecutive data values while indexing
+ *	the current variable
+ * ISIGN - see above documentation
+ *
+ * example:
+ * tri-variate transform with Re[n1][n2][n3], Im[n1][n2][n3]
+ *
+ *	fftradix (Re, Im, n1*n2*n3, n1,       n1, 1, maxf, maxp);
+ *	fftradix (Re, Im, n1*n2*n3, n2,    n1*n2, 1, maxf, maxp);
+ *	fftradix (Re, Im, n1*n2*n3, n3, n1*n2*n3, 1, maxf, maxp);
+ *
+ * single-variate transform,
+ *    NTOTAL = N = NSPAN = (number of complex data values),
+ *
+ *	fftradix (Re, Im, n, n, n, 1, maxf, maxp);
+ *
+ * The data can also be stored in a single array with alternating
+ * real and imaginary parts, the magnitude of ISIGN is changed to 2
+ * to give correct indexing increment, and data [0] and data [1] used
+ * to pass the initial addresses for the sequences of real and
+ * imaginary values,
+ *
+ * example:
+ *	REAL data [2*NTOTAL];
+ *	fftradix (&data[0], &data[1], NTOTAL, nPass, nSpan, 2, maxf, maxp);
+ *
+ * for temporary allocation:
+ *
+ * MAXFACTORS	>= the maximum prime factor of NPASS
+ * MAXPERM	>= the number of prime factors of NPASS.  In addition,
+ *	if the square-free portion K of NPASS has two or more prime
+ *	factors, then MAXPERM >= (K-1)
+ *
+ * storage in FACTOR for a maximum of 15 prime factors of NPASS. if
+ * NPASS has more than one square-free factor, the product of the
+ * square-free factors must be <= 210 array storage for maximum prime
+ * factor of 23 the following two constants should agree with the
+ * array dimensions.
+ * ----------------------------------------------------------------------*/
+/*}}}*/
+/*{{{ Revisions: */
+/*
+ * 26 July 95	John Beale
+ *	- added maxf and maxp as parameters to fftradix()
+ *
+ * 28 July 95	Mark Olesen <olesen@me.QueensU.CA>
+ *	- cleaned-up the Fortran 66 goto spaghetti, only 3 labels remain.
+ *
+ *	- added fft_free() to provide some measure of control over
+ *	  allocation/deallocation.
+ *
+ *	- added fftn() wrapper for multidimensional FFTs
+ *
+ *	- use -DFFT_NOFLOAT or -DFFT_NODOUBLE to avoid compiling that
+ *	  precision. Note suffix `f' on the function names indicates
+ *	  float precision.
+ *
+ *	- revised documentation
+ *
+ * 31 July 95	Mark Olesen <olesen@me.QueensU.CA>
+ *	- added GNU Public License
+ *	- more cleanup
+ *	- define SUN_BROKEN_REALLOC to use malloc() instead of realloc()
+ *	  on the first pass through, apparently needed for old libc
+ *	- removed #error directive in favour of some code that simply
+ *	  won't compile (generate an error that way)
+ *
+ * 1 Aug 95	Mark Olesen <olesen@me.QueensU.CA>
+ *	- define FFT_RADIX4 to only have radix 2, radix 4 transforms
+ *	- made fftradix /fftradixf () static scope, just use fftn()
+ *	  instead.  If you have good ideas about fixing the factors
+ *	  in fftn() please do so.
+ *
+ * 8 Jan 95	mj olesen <olesen@me.QueensU.CA>
+ *	- fixed typo's, including one that broke scaling for scaling by
+ *	  total number of matrix elements or the square root of same
+ *	- removed unnecessary casts from allocations
+ *
+ * 10 Dec 96	mj olesen <olesen@me.QueensU.CA>
+ *	- changes defines to compile *without* float support by default,
+ *	  use -DFFT_FLOAT to enable.
+ *	- shifted some variables to local scope	(better hints for optimizer)
+ *	- added Michael Steffens <Michael.Steffens@mbox.muk.uni-hannover.de>
+ *	  Fortran 90 module
+ *	- made it simpler to pass dimensions for 1D FFT.
+ *
+ * 23 Feb 97	Mark Olesen <olesen@me.QueensU.CA>
+ *	- removed the GNU Public License (see 21 July 1995 entry),
+ *	  which should make it clear why I have the right to do so.
+ *	- Added copyright notice and submitted to netlib
+ *	- Moved documentation for the public functions to the header
+ *	  files where is will always be available.
+ * ----------------------------------------------------------------------*/
+/*}}}*/
+#ifndef _FFTN_C
+#define _FFTN_C
+/* we use CPP to re-include this same file for double/float cases */
+#if !defined (lint) && !defined (__FILE__)
+Error: your compiler is sick!  define __FILE__ yourself (a string)
+#endif
+#include <stdio.h>
+#include <stdlib.h>
+#include <math.h>
+#include "fftn.h"
+
+/*{{{ defines/constants */
+#ifndef M_PI
+# define M_PI	3.14159265358979323846264338327950288
+#endif
+
+#ifndef SIN60
+# define SIN60	0.86602540378443865	/* sin(60 deg) */
+# define COS72	0.30901699437494742	/* cos(72 deg) */
+# define SIN72	0.95105651629515357	/* sin(72 deg) */
+#endif
+/*}}}*/
+
+/*{{{ static parameters - for memory management */
+static size_t SpaceAlloced = 0;
+static size_t MaxPermAlloced = 0;
+
+/* temp space, (void *) since both float and double routines use it */
+static void * Tmp0 = NULL;	/* temp space for real part */
+static void * Tmp1 = NULL;	/* temp space for imaginary part */
+static void * Tmp2 = NULL;	/* temp space for Cosine values */
+static void * Tmp3 = NULL;	/* temp space for Sine values */
+static int  * Perm = NULL;	/* Permutation vector */
+
+#define NFACTOR	11
+static int factor [NFACTOR];
+/*}}}*/
+
+/*{{{ fft_free() */
+void
+fft_free (void)
+{
+   SpaceAlloced = MaxPermAlloced = 0;
+   if (Tmp0) { free (Tmp0); Tmp0 = NULL; }
+   if (Tmp1) { free (Tmp1); Tmp1 = NULL; }
+   if (Tmp2) { free (Tmp2); Tmp2 = NULL; }
+   if (Tmp3) { free (Tmp3); Tmp3 = NULL; }
+   if (Perm) { free (Perm); Perm = NULL; }
+}
+/*}}}*/
+
+/* return the number of factors */
+static int
+factorize (int nPass, int * kt)
+{
+   int nFactor = 0;
+   int j, jj;
+
+   *kt = 0;
+   /* determine the factors of n */
+   while ((nPass % 16) == 0)	/* factors of 4 */
+     {
+	factor [nFactor++] = 4;
+	nPass /= 16;
+     }
+   j = 3; jj = 9;		/* factors of 3, 5, 7, ... */
+   do {
+      while ((nPass % jj) == 0)
+	{
+	   factor [nFactor++] = j;
+	   nPass /= jj;
+	}
+      j += 2;
+      jj = j * j;
+   } while (jj <= nPass);
+   if (nPass <= 4)
+     {
+	*kt = nFactor;
+	factor [nFactor] = nPass;
+	if (nPass != 1)
+	  nFactor++;
+     }
+   else
+     {
+	if (nPass - (nPass / 4 << 2) == 0)
+	  {
+	     factor [nFactor++] = 2;
+	     nPass /= 4;
+	  }
+	*kt = nFactor;
+	j = 2;
+	do {
+	   if ((nPass % j) == 0)
+	     {
+		factor [nFactor++] = j;
+		nPass /= j;
+	     }
+	   j = ((j + 1) / 2 << 1) + 1;
+	} while (j <= nPass);
+     }
+   if (*kt)
+     {
+	j = *kt;
+	do
+	  factor [nFactor++] = factor [--j];
+	while (j);
+     }
+
+   return nFactor;
+}
+
+/* re-include this source file on the second pass through */
+/*{{{ defines for re-including double precision */
+#ifdef FFT_NODOUBLE
+# ifndef FFT_FLOAT
+#  define FFT_FLOAT
+# endif
+#else
+# undef REAL
+# undef FFTN
+# undef FFTNS
+# undef FFTRADIX
+# undef FFTRADIXS
+/* defines for double */
+# define REAL		double
+# define FFTN		fftn
+# define FFTNS		"fftn"
+# define FFTRADIX	fftradix
+# define FFTRADIXS	"fftradix"
+/* double precision routine */
+static int
+fftradix (double Re[], double Im[],
+	  size_t nTotal, size_t nPass, size_t nSpan, int isign,
+	  int maxFactors, int maxPerm);
+# include __FILE__			/* include this file again */
+#endif
+/*}}}*/
+
+/*{{{ defines for re-including float precision */
+#ifdef FFT_FLOAT
+# undef REAL
+# undef FFTN
+# undef FFTNS
+# undef FFTRADIX
+# undef FFTRADIXS
+/* defines for float */
+# define REAL		float
+# define FFTN		fftnf		/* trailing 'f' for float */
+# define FFTNS		"fftnf"		/* name for error message */
+# define FFTRADIX	fftradixf	/* trailing 'f' for float */
+# define FFTRADIXS	"fftradixf"	/* name for error message */
+/* float precision routine */
+static int
+fftradixf (float Re[], float Im[],
+	   size_t nTotal, size_t nPass, size_t nSpan, int isign,
+	   int maxFactors, int maxPerm);
+# include __FILE__			/* include this file again */
+#endif
+/*}}}*/
+#else	/* _FFTN_C */
+
+/*
+ * use macros to access the Real/Imaginary parts so that it's possible
+ * to substitute different macros if a complex struct is used
+ */
+
+#ifndef Re_Data
+# define Re_Data(i)	Re[i]
+# define Im_Data(i)	Im[i]
+#endif
+
+/*
+ *
+ */
+int
+FFTN (int ndim,
+      const int dims [],
+      REAL Re [],
+      REAL Im [],
+      int iSign,
+      double scaling)
+{
+   size_t nTotal;
+   int maxFactors, maxPerm;
+
+   /*
+    * tally the number of elements in the data array
+    * and determine the number of dimensions
+    */
+   nTotal = 1;
+   if (ndim)
+     {
+	if (dims != NULL)
+	  {
+	     int i;
+	     /* number of dimensions was specified */
+	     for (i = 0; i < ndim; i++)
+	       {
+		  if (dims [i] <= 0) goto Dimension_Error;
+		  nTotal *= dims [i];
+	       }
+	  }
+	else
+	  nTotal *= ndim;
+     }
+   else
+     {
+	int i;
+	/* determine # of dimensions from zero-terminated list */
+	if (dims == NULL) goto Dimension_Error;
+	for (ndim = i = 0; dims [i]; i++)
+	  {
+	     if (dims [i] <= 0)
+	       goto Dimension_Error;
+	     nTotal *= dims [i];
+	     ndim++;
+	  }
+     }
+
+   /* determine maximum number of factors and permuations */
+#if 1
+   /*
+    * follow John Beale's example, just use the largest dimension and don't
+    * worry about excess allocation.  May be someone else will do it?
+    */
+   if (dims != NULL)
+     {
+	int i;
+	for (maxFactors = maxPerm = 1, i = 0; i < ndim; i++)
+	  {
+	     if (dims [i] > maxFactors) maxFactors = dims [i];
+	     if (dims [i] > maxPerm) maxPerm = dims [i];
+	  }
+     }
+   else
+     {
+	maxFactors = maxPerm = nTotal;
+     }
+#else
+   /* use the constants used in the original Fortran code */
+   maxFactors = 23;
+   maxPerm = 209;
+#endif
+   /* loop over the dimensions: */
+   if (dims != NULL)
+     {
+	size_t nSpan = 1;
+	int i;
+
+	for (i = 0; i < ndim; i++)
+	  {
+	     int ret;
+	     nSpan *= dims [i];
+	     ret = FFTRADIX (Re, Im, nTotal, dims [i], nSpan, iSign,
+			     maxFactors, maxPerm);
+	     /* exit, clean-up already done */
+	     if (ret)
+	       return ret;
+          }
+     }
+   else
+     {
+	int ret;
+	ret = FFTRADIX (Re, Im, nTotal, nTotal, nTotal, iSign,
+			maxFactors, maxPerm);
+	/* exit, clean-up already done */
+	if (ret)
+	  return ret;
+     }
+
+   /* Divide through by the normalizing constant: */
+   if (scaling && scaling != 1.0)
+     {
+	int i;
+
+	if (iSign < 0) iSign = -iSign;
+	if (scaling < 0.0)
+	  scaling = (scaling < -1.0) ? sqrt (nTotal) : nTotal;
+	scaling = 1.0 / scaling;	/* multiply is often faster */
+	for (i = 0; i < nTotal*iSign; i += iSign)  /* fix by Axel van de Walle: *iSign */
+	  {
+	     Re_Data (i) *= scaling;
+	     Im_Data (i) *= scaling;
+	  }
+     }
+   return 0;
+
+   Dimension_Error:
+   fprintf (stderr, "Error: " FFTNS "() - dimension error\n");
+   fft_free ();	/* free-up memory */
+   return -1;
+}
+
+/*----------------------------------------------------------------------*/
+/*
+ * singleton's mixed radix routine
+ *
+ * could move allocation out to fftn(), but leave it here so that it's
+ * possible to make this a standalone function
+ */
+static int
+FFTRADIX (REAL Re [],
+	  REAL Im [],
+	  size_t nTotal,
+	  size_t nPass,
+	  size_t nSpan,
+	  int iSign,
+	  int maxFactors,
+	  int maxPerm)
+{
+   int ii, nFactor, kspan, ispan, inc;
+   int j, jc, jf, jj, k, k1, k3, kk, kt, nn, ns, nt;
+
+   REAL radf;
+   REAL c1, c2, c3, cd;
+   REAL s1, s2, s3, sd;
+
+   REAL * Rtmp = NULL;		/* temp space for real part*/
+   REAL * Itmp = NULL;		/* temp space for imaginary part */
+   REAL * Cos = NULL;		/* Cosine values */
+   REAL * Sin = NULL;		/* Sine values */
+
+#ifndef FFT_RADIX4
+   REAL s60 = SIN60;		/* sin(60 deg) */
+   REAL s72 = SIN72;		/* sin(72 deg) */
+   REAL c72 = COS72;		/* cos(72 deg) */
+#endif
+   REAL pi2 = M_PI;		/* use PI first, 2 PI later */
+
+   /* gcc complains about k3 being uninitialized, but I can't find out where
+    * or why ... it looks okay to me.
+    *
+    * initialize to make gcc happy
+    */
+   k3 = 0;
+
+   /* gcc complains about c2, c3, s2,s3 being uninitialized, but they're
+    * only used for the radix 4 case and only AFTER the (s1 == 0.0) pass
+    * through the loop at which point they will have been calculated.
+    *
+    * initialize to make gcc happy
+    */
+   c2 = c3 = s2 = s3 = 0.0;
+
+   /* Parameter adjustments, was fortran so fix zero-offset */
+   Re--;
+   Im--;
+
+   if (nPass < 2)
+     return 0;
+
+   /* allocate storage */
+   if (SpaceAlloced < maxFactors * sizeof (REAL))
+     {
+#ifdef SUN_BROKEN_REALLOC
+	if (!SpaceAlloced)	/* first time */
+	  {
+	     SpaceAlloced = maxFactors * sizeof (REAL);
+	     Tmp0 = malloc (SpaceAlloced);
+	     Tmp1 = malloc (SpaceAlloced);
+	     Tmp2 = malloc (SpaceAlloced);
+	     Tmp3 = malloc (SpaceAlloced);
+	  }
+	else
+	  {
+#endif
+	     SpaceAlloced = maxFactors * sizeof (REAL);
+	     Tmp0 = realloc (Tmp0, SpaceAlloced);
+	     Tmp1 = realloc (Tmp1, SpaceAlloced);
+	     Tmp2 = realloc (Tmp2, SpaceAlloced);
+	     Tmp3 = realloc (Tmp3, SpaceAlloced);
+#ifdef SUN_BROKEN_REALLOC
+	  }
+#endif
+     }
+   else
+     {
+	/* allow full use of alloc'd space */
+	maxFactors = SpaceAlloced / sizeof (REAL);
+     }
+   if (MaxPermAlloced < maxPerm)
+     {
+#ifdef SUN_BROKEN_REALLOC
+	if (!MaxPermAlloced)	/* first time */
+	  Perm = malloc (maxPerm * sizeof(int));
+	else
+#endif
+	  Perm = (int *) realloc (Perm, maxPerm * sizeof(int)); /* fix by Axel van de Walle: (int *) */
+	MaxPermAlloced = maxPerm;
+     }
+   else
+     {
+	/* allow full use of alloc'd space */
+	maxPerm = MaxPermAlloced;
+     }
+   if (!Tmp0 || !Tmp1 || !Tmp2 || !Tmp3 || !Perm) goto Memory_Error;
+
+   /* assign pointers */
+   Rtmp = (REAL *) Tmp0;
+   Itmp = (REAL *) Tmp1;
+   Cos  = (REAL *) Tmp2;
+   Sin  = (REAL *) Tmp3;
+
+   /*
+    * Function Body
+    */
+   inc = iSign;
+   if (iSign < 0)
+     {
+#ifndef FFT_RADIX4
+	s60 = -s60;
+	s72 = -s72;
+#endif
+	pi2 = -pi2;
+	inc = -inc;		/* absolute value */
+     }
+
+   /* adjust for strange increments */
+   nt = inc * nTotal;
+   ns = inc * nSpan;
+   kspan = ns;
+
+   nn = nt - inc;
+   jc = ns / nPass;
+   radf = pi2 * (double) jc;
+   pi2 *= 2.0;			/* use 2 PI from here on */
+
+   ii = 0;
+   jf = 0;
+   /* determine the factors of n */
+
+   nFactor = factorize (nPass, &kt);
+   /* test that nFactors is in range */
+   if (nFactor > NFACTOR)
+     {
+	fprintf (stderr, "Error: " FFTRADIXS "() - exceeded number of factors\n");
+	goto Memory_Error;
+     }
+
+   /* compute fourier transform */
+   for (;;) {
+      sd = radf / (double) kspan;
+      cd = sin (sd);
+      cd = 2.0 * cd * cd;
+      sd = sin (sd + sd);
+      kk = 1;
+      ii++;
+
+      switch (factor [ii - 1]) {
+       case 2:
+	 /* transform for factor of 2 (including rotation factor) */
+	 kspan /= 2;
+	 k1 = kspan + 2;
+	 do {
+	    do {
+	       REAL tmpr;
+	       REAL tmpi;
+	       int k2;
+
+	       k2 = kk + kspan;
+	       tmpr = Re_Data (k2);
+	       tmpi = Im_Data (k2);
+	       Re_Data (k2) = Re_Data (kk) - tmpr;
+	       Im_Data (k2) = Im_Data (kk) - tmpi;
+	       Re_Data (kk) += tmpr;
+	       Im_Data (kk) += tmpi;
+	       kk = k2 + kspan;
+	    } while (kk <= nn);
+	    kk -= nn;
+	 } while (kk <= jc);
+	 if (kk > kspan)
+	   goto Permute_Results;	/* exit infinite loop */
+	 do {
+	    int k2;
+
+	    c1 = 1.0 - cd;
+	    s1 = sd;
+	    do {
+	       REAL tmp;
+	       do {
+		  do {
+		     REAL tmpr;
+		     REAL tmpi;
+
+		     k2 = kk + kspan;
+		     tmpr = Re_Data (kk) - Re_Data (k2);
+		     tmpi = Im_Data (kk) - Im_Data (k2);
+		     Re_Data (kk) += Re_Data (k2);
+		     Im_Data (kk) += Im_Data (k2);
+		     Re_Data (k2) = c1 * tmpr - s1 * tmpi;
+		     Im_Data (k2) = s1 * tmpr + c1 * tmpi;
+		     kk = k2 + kspan;
+		  } while (kk < nt);
+		  k2 = kk - nt;
+		  c1 = -c1;
+		  kk = k1 - k2;
+	       } while (kk > k2);
+	       tmp = c1 - (cd * c1 + sd * s1);
+	       s1 = sd * c1 - cd * s1 + s1;
+	       c1 = 2.0 - (tmp * tmp + s1 * s1);
+	       s1 *= c1;
+	       c1 *= tmp;
+	       kk += jc;
+	    } while (kk < k2);
+	    k1 += (inc + inc);
+	    kk = (k1 - kspan) / 2 + jc;
+	 } while (kk <= jc + jc);
+	 break;
+
+       case 4:			/* transform for factor of 4 */
+	 ispan = kspan;
+	 kspan /= 4;
+
+	 do {
+	    c1 = 1.0;
+	    s1 = 0.0;
+	    do {
+	       do {
+		  REAL ajm, ajp, akm, akp;
+		  REAL bjm, bjp, bkm, bkp;
+		  int k2;
+
+		  k1 = kk + kspan;
+		  k2 = k1 + kspan;
+		  k3 = k2 + kspan;
+		  akp = Re_Data (kk) + Re_Data (k2);
+		  akm = Re_Data (kk) - Re_Data (k2);
+
+		  ajp = Re_Data (k1) + Re_Data (k3);
+		  ajm = Re_Data (k1) - Re_Data (k3);
+
+		  bkp = Im_Data (kk) + Im_Data (k2);
+		  bkm = Im_Data (kk) - Im_Data (k2);
+
+		  bjp = Im_Data (k1) + Im_Data (k3);
+		  bjm = Im_Data (k1) - Im_Data (k3);
+
+		  Re_Data (kk) = akp + ajp;
+		  Im_Data (kk) = bkp + bjp;
+		  ajp = akp - ajp;
+		  bjp = bkp - bjp;
+		  if (iSign < 0)
+		    {
+		       akp = akm + bjm;
+		       bkp = bkm - ajm;
+		       akm -= bjm;
+		       bkm += ajm;
+		    }
+		  else
+		    {
+		       akp = akm - bjm;
+		       bkp = bkm + ajm;
+		       akm += bjm;
+		       bkm -= ajm;
+		    }
+		  /* avoid useless multiplies */
+		  if (s1 == 0.0)
+		    {
+		       Re_Data (k1) = akp;
+		       Re_Data (k2) = ajp;
+		       Re_Data (k3) = akm;
+		       Im_Data (k1) = bkp;
+		       Im_Data (k2) = bjp;
+		       Im_Data (k3) = bkm;
+		    }
+		  else
+		    {
+		       Re_Data (k1) = akp * c1 - bkp * s1;
+		       Re_Data (k2) = ajp * c2 - bjp * s2;
+		       Re_Data (k3) = akm * c3 - bkm * s3;
+		       Im_Data (k1) = akp * s1 + bkp * c1;
+		       Im_Data (k2) = ajp * s2 + bjp * c2;
+		       Im_Data (k3) = akm * s3 + bkm * c3;
+		    }
+		  kk = k3 + kspan;
+	       } while (kk <= nt);
+
+	       c2 = c1 - (cd * c1 + sd * s1);
+	       s1 = sd * c1 - cd * s1 + s1;
+	       c1 = 2.0 - (c2 * c2 + s1 * s1);
+	       s1 *= c1;
+	       c1 *= c2;
+	       /* values of c2, c3, s2, s3 that will get used next time */
+	       c2 = c1 * c1 - s1 * s1;
+	       s2 = 2.0 * c1 * s1;
+	       c3 = c2 * c1 - s2 * s1;
+	       s3 = c2 * s1 + s2 * c1;
+	       kk = kk - nt + jc;
+	    } while (kk <= kspan);
+	    kk = kk - kspan + inc;
+	 } while (kk <= jc);
+	 if (kspan == jc)
+	   goto Permute_Results;	/* exit infinite loop */
+	 break;
+
+       default:
+	 /* transform for odd factors */
+#ifdef FFT_RADIX4
+	 fprintf (stderr, "Error: " FFTRADIXS "(): compiled for radix 2/4 only\n");
+	 fft_free ();		/* free-up memory */
+	 return -1;
+	 break;
+#else	/* FFT_RADIX4 */
+	 ispan = kspan;
+	 k = factor [ii - 1];
+	 kspan /= factor [ii - 1];
+
+	 switch (factor [ii - 1]) {
+	  case 3:	/* transform for factor of 3 (optional code) */
+	    do {
+	       do {
+		  REAL aj, tmpr;
+		  REAL bj, tmpi;
+		  int k2;
+
+		  k1 = kk + kspan;
+		  k2 = k1 + kspan;
+		  tmpr = Re_Data (kk);
+		  tmpi = Im_Data (kk);
+		  aj = Re_Data (k1) + Re_Data (k2);
+		  bj = Im_Data (k1) + Im_Data (k2);
+		  Re_Data (kk) = tmpr + aj;
+		  Im_Data (kk) = tmpi + bj;
+		  tmpr -= 0.5 * aj;
+		  tmpi -= 0.5 * bj;
+		  aj = (Re_Data (k1) - Re_Data (k2)) * s60;
+		  bj = (Im_Data (k1) - Im_Data (k2)) * s60;
+		  Re_Data (k1) = tmpr - bj;
+		  Re_Data (k2) = tmpr + bj;
+		  Im_Data (k1) = tmpi + aj;
+		  Im_Data (k2) = tmpi - aj;
+		  kk = k2 + kspan;
+	       } while (kk < nn);
+	       kk -= nn;
+	    } while (kk <= kspan);
+	    break;
+
+	  case 5:	/* transform for factor of 5 (optional code) */
+	    c2 = c72 * c72 - s72 * s72;
+	    s2 = 2.0 * c72 * s72;
+	    do {
+	       do {
+		  REAL aa, aj, ak, ajm, ajp, akm, akp;
+		  REAL bb, bj, bk, bjm, bjp, bkm, bkp;
+		  int k2, k4;
+
+		  k1 = kk + kspan;
+		  k2 = k1 + kspan;
+		  k3 = k2 + kspan;
+		  k4 = k3 + kspan;
+		  akp = Re_Data (k1) + Re_Data (k4);
+		  akm = Re_Data (k1) - Re_Data (k4);
+		  bkp = Im_Data (k1) + Im_Data (k4);
+		  bkm = Im_Data (k1) - Im_Data (k4);
+		  ajp = Re_Data (k2) + Re_Data (k3);
+		  ajm = Re_Data (k2) - Re_Data (k3);
+		  bjp = Im_Data (k2) + Im_Data (k3);
+		  bjm = Im_Data (k2) - Im_Data (k3);
+		  aa = Re_Data (kk);
+		  bb = Im_Data (kk);
+		  Re_Data (kk) = aa + akp + ajp;
+		  Im_Data (kk) = bb + bkp + bjp;
+		  ak = akp * c72 + ajp * c2 + aa;
+		  bk = bkp * c72 + bjp * c2 + bb;
+		  aj = akm * s72 + ajm * s2;
+		  bj = bkm * s72 + bjm * s2;
+		  Re_Data (k1) = ak - bj;
+		  Re_Data (k4) = ak + bj;
+		  Im_Data (k1) = bk + aj;
+		  Im_Data (k4) = bk - aj;
+		  ak = akp * c2 + ajp * c72 + aa;
+		  bk = bkp * c2 + bjp * c72 + bb;
+		  aj = akm * s2 - ajm * s72;
+		  bj = bkm * s2 - bjm * s72;
+		  Re_Data (k2) = ak - bj;
+		  Re_Data (k3) = ak + bj;
+		  Im_Data (k2) = bk + aj;
+		  Im_Data (k3) = bk - aj;
+		  kk = k4 + kspan;
+	       } while (kk < nn);
+	       kk -= nn;
+	    } while (kk <= kspan);
+	    break;
+
+	  default:
+	    k = factor [ii - 1];
+	    if (jf != k)
+	      {
+		 jf = k;
+		 s1 = pi2 / (double) jf;
+		 c1 = cos (s1);
+		 s1 = sin (s1);
+		 if (jf > maxFactors)
+		   goto Memory_Error;
+		 Cos [jf - 1] = 1.0;
+		 Sin [jf - 1] = 0.0;
+		 j = 1;
+		 do {
+		    Cos [j - 1] = Cos [k - 1] * c1 + Sin [k - 1] * s1;
+		    Sin [j - 1] = Cos [k - 1] * s1 - Sin [k - 1] * c1;
+		    k--;
+		    Cos [k - 1] = Cos [j - 1];
+		    Sin [k - 1] = -Sin [j - 1];
+		    j++;
+		 } while (j < k);
+	      }
+	    do {
+	       do {
+		  REAL aa, ak;
+		  REAL bb, bk;
+		  int k2;
+
+		  aa = ak = Re_Data (kk);
+		  bb = bk = Im_Data (kk);
+
+		  k1 = kk;
+		  k2 = kk + ispan;
+		  j = 1;
+		  k1 += kspan;
+		  do {
+		     k2 -= kspan;
+		     Rtmp [j] = Re_Data (k1) + Re_Data (k2);
+		     ak += Rtmp [j];
+		     Itmp [j] = Im_Data (k1) + Im_Data (k2);
+		     bk += Itmp [j];
+		     j++;
+		     Rtmp [j] = Re_Data (k1) - Re_Data (k2);
+		     Itmp [j] = Im_Data (k1) - Im_Data (k2);
+		     j++;
+		     k1 += kspan;
+		  } while (k1 < k2);
+		  Re_Data (kk) = ak;
+		  Im_Data (kk) = bk;
+
+		  k1 = kk;
+		  k2 = kk + ispan;
+		  j = 1;
+		  do {
+		     REAL aj = 0.0;
+		     REAL bj = 0.0;
+
+		     k1 += kspan;
+		     k2 -= kspan;
+		     jj = j;
+		     ak = aa;
+		     bk = bb;
+		     k = 1;
+		     do {
+			ak += Rtmp [k] * Cos [jj - 1];
+			bk += Itmp [k] * Cos [jj - 1];
+			k++;
+			aj += Rtmp [k] * Sin [jj - 1];
+			bj += Itmp [k] * Sin [jj - 1];
+			k++;
+			jj += j;
+			if (jj > jf)
+			  jj -= jf;
+		     } while (k < jf);
+		     k = jf - j;
+		     Re_Data (k1) = ak - bj;
+		     Im_Data (k1) = bk + aj;
+		     Re_Data (k2) = ak + bj;
+		     Im_Data (k2) = bk - aj;
+		     j++;
+		  } while (j < k);
+		  kk += ispan;
+	       } while (kk <= nn);
+	       kk -= nn;
+	    } while (kk <= kspan);
+	    break;
+	 }
+	 /* multiply by rotation factor (except for factors of 2 and 4) */
+	 if (ii == nFactor)
+	   goto Permute_Results;	/* exit infinite loop */
+	 kk = jc + 1;
+	 do {
+	    c2 = 1.0 - cd;
+	    s1 = sd;
+	    do {
+	       c1 = c2;
+	       s2 = s1;
+	       kk += kspan;
+	       do {
+		  REAL tmp;
+		  do {
+		     REAL ak;
+		     ak = Re_Data (kk);
+		     Re_Data (kk) = c2 * ak - s2 * Im_Data (kk);
+		     Im_Data (kk) = s2 * ak + c2 * Im_Data (kk);
+		     kk += ispan;
+		  } while (kk <= nt);
+		  tmp = s1 * s2;
+		  s2 = s1 * c2 + c1 * s2;
+		  c2 = c1 * c2 - tmp;
+		  kk = kk - nt + kspan;
+	       } while (kk <= ispan);
+	       c2 = c1 - (cd * c1 + sd * s1);
+	       s1 += sd * c1 - cd * s1;
+	       c1 = 2.0 - (c2 * c2 + s1 * s1);
+	       s1 *= c1;
+	       c2 *= c1;
+	       kk = kk - ispan + jc;
+	    } while (kk <= kspan);
+	    kk = kk - kspan + jc + inc;
+	 } while (kk <= jc + jc);
+	 break;
+#endif	/* FFT_RADIX4 */
+      }
+   }
+
+/* permute the results to normal order -- done in two stages */
+/* permutation for square factors of n */
+Permute_Results:
+   Perm [0] = ns;
+   if (kt)
+     {
+	int k2;
+
+	k = kt + kt + 1;
+	if (k > nFactor)
+	  k--;
+	Perm [k] = jc;
+	j = 1;
+	do {
+	   Perm [j] = Perm [j - 1] / factor [j - 1];
+	   Perm [k - 1] = Perm [k] * factor [j - 1];
+	   j++;
+	   k--;
+	} while (j < k);
+	k3 = Perm [k];
+	kspan = Perm [1];
+	kk = jc + 1;
+	k2 = kspan + 1;
+	j = 1;
+	if (nPass != nTotal)
+	  {
+	     /* permutation for multivariate transform */
+	     Permute_Multi:
+	     do {
+		do {
+		   k = kk + jc;
+		   do {
+		      /* swap
+		       * Re_Data (kk) <> Re_Data (k2)
+		       * Im_Data (kk) <> Im_Data (k2)
+		       */
+		      REAL tmp;
+		      tmp = Re_Data (kk); Re_Data (kk) = Re_Data (k2); Re_Data (k2) = tmp;
+		      tmp = Im_Data (kk); Im_Data (kk) = Im_Data (k2); Im_Data (k2) = tmp;
+		      kk += inc;
+		      k2 += inc;
+		   } while (kk < k);
+		   kk += (ns - jc);
+		   k2 += (ns - jc);
+		} while (kk < nt);
+		k2 = k2 - nt + kspan;
+		kk = kk - nt + jc;
+	     } while (k2 < ns);
+	     do {
+		do {
+		   k2 -= Perm [j - 1];
+		   j++;
+		   k2 = Perm [j] + k2;
+		} while (k2 > Perm [j - 1]);
+		j = 1;
+		do {
+		   if (kk < k2)
+		     goto Permute_Multi;
+		   kk += jc;
+		   k2 += kspan;
+		} while (k2 < ns);
+	     } while (kk < ns);
+	  }
+	else
+	  {
+	     /* permutation for single-variate transform (optional code) */
+Permute_Single:
+	     do {
+		/* swap
+		 * Re_Data (kk) <> Re_Data (k2)
+		 * Im_Data (kk) <> Im_Data (k2)
+		 */
+		REAL t;
+		t = Re_Data (kk); Re_Data (kk) = Re_Data (k2); Re_Data (k2) = t;
+		t = Im_Data (kk); Im_Data (kk) = Im_Data (k2); Im_Data (k2) = t;
+		kk += inc;
+		k2 += kspan;
+	     } while (k2 < ns);
+	     do {
+		do {
+		   k2 -= Perm [j - 1];
+		   j++;
+		   k2 = Perm [j] + k2;
+		} while (k2 > Perm [j - 1]);
+		j = 1;
+		do {
+		   if (kk < k2)
+		     goto Permute_Single;
+		   kk += inc;
+		   k2 += kspan;
+		} while (k2 < ns);
+	     } while (kk < ns);
+	  }
+	jc = k3;
+     }
+
+   if ((kt << 1) + 1 >= nFactor)
+     return 0;
+   ispan = Perm [kt];
+
+   /* permutation for square-free factors of n */
+   j = nFactor - kt;
+   factor [j] = 1;
+   do {
+      factor [j - 1] *= factor [j];
+      j--;
+   } while (j != kt);
+   nn = factor [kt] - 1;
+   kt++;
+   if (nn > maxPerm)
+     goto Memory_Error;
+
+   j = jj = 0;
+   for (;;) {
+      int k2;
+
+      k = kt + 1;
+      k2 = factor [kt - 1];
+      kk = factor [k - 1];
+      j++;
+      if (j > nn)
+	break;				/* exit infinite loop */
+      jj += kk;
+      while (jj >= k2)
+	{
+	   jj -= k2;
+	   k2 = kk;
+	   kk = factor [k++];
+	   jj += kk;
+	}
+      Perm [j - 1] = jj;
+   }
+   /* determine the permutation cycles of length greater than 1 */
+   j = 0;
+   for (;;) {
+      do {
+	 kk = Perm [j++];
+      } while (kk < 0);
+      if (kk != j)
+	{
+	   do {
+	      k = kk;
+	      kk = Perm [k - 1];
+	      Perm [k - 1] = -kk;
+	   } while (kk != j);
+	   k3 = kk;
+	}
+      else
+	{
+	   Perm [j - 1] = -j;
+	   if (j == nn)
+	     break;		/* exit infinite loop */
+	}
+   }
+
+   maxFactors *= inc;
+
+   /* reorder a and b, following the permutation cycles */
+   for (;;) {
+      j = k3 + 1;
+      nt -= ispan;
+      ii = nt - inc + 1;
+      if (nt < 0)
+	break;			/* exit infinite loop */
+      do {
+	 do {
+	    j--;
+	 } while (Perm [j - 1] < 0);
+	 jj = jc;
+	 do {
+	    int k2;
+
+	    if (jj < maxFactors) kspan = jj; else kspan = maxFactors;
+
+	    jj -= kspan;
+	    k = Perm [j - 1];
+	    kk = jc * k + ii + jj;
+
+	    k1 = kk + kspan;
+	    k2 = 0;
+	    do {
+	       Rtmp [k2] = Re_Data (k1);
+	       Itmp [k2] = Im_Data (k1);
+	       k2++;
+	       k1 -= inc;
+	    } while (k1 != kk);
+
+	    do {
+	       k1 = kk + kspan;
+	       k2 = k1 - jc * (k + Perm [k - 1]);
+	       k = -Perm [k - 1];
+	       do {
+		  Re_Data (k1) = Re_Data (k2);
+		  Im_Data (k1) = Im_Data (k2);
+		  k1 -= inc;
+		  k2 -= inc;
+	       } while (k1 != kk);
+	       kk = k2;
+	    } while (k != j);
+
+	    k1 = kk + kspan;
+	    k2 = 0;
+	    do {
+	       Re_Data (k1) = Rtmp [k2];
+	       Im_Data (k1) = Itmp [k2];
+	       k2++;
+	       k1 -= inc;
+	    } while (k1 != kk);
+	 } while (jj);
+      } while (j != 1);
+   }
+   return 0;			/* exit point here */
+
+   /* alloc or other problem, do some clean-up */
+Memory_Error:
+   fprintf (stderr, "Error: " FFTRADIXS "() - insufficient memory.\n");
+   fft_free ();			/* free-up memory */
+   return -1;
+}
+#endif	/* _FFTN_C */
+/*----------------------- end-of-file (C source) -----------------------*/
diff --git a/src/fftn.hh b/src/fftn.hh
new file mode 100644
index 0000000..2c5990e
--- /dev/null
+++ b/src/fftn.hh
@@ -0,0 +1,115 @@
+/*--------------------------------*-C-*---------------------------------*
+ * File:
+ *	fftn.h
+ *
+ * Singleton's multivariate complex Fourier transform, computed in
+ * place using mixed-radix Fast Fourier Transform algorithm.
+ *
+ * Called here `fftn' since it does a radix-n FFT on n-dimensional data
+ *
+ * Copyright(c)1995,97 Mark Olesen <olesen@me.QueensU.CA>
+ *		Queen's Univ at Kingston (Canada)
+ *
+ * Permission to use, copy, modify, and distribute this software for
+ * any purpose without fee is hereby granted, provided that this
+ * entire notice is included in all copies of any software which is
+ * or includes a copy or modification of this software and in all
+ * copies of the supporting documentation for such software.
+ *
+ * THIS SOFTWARE IS BEING PROVIDED "AS IS", WITHOUT ANY EXPRESS OR
+ * IMPLIED WARRANTY.  IN PARTICULAR, NEITHER THE AUTHOR NOR QUEEN'S
+ * UNIVERSITY AT KINGSTON MAKES ANY REPRESENTATION OR WARRANTY OF ANY
+ * KIND CONCERNING THE MERCHANTABILITY OF THIS SOFTWARE OR ITS
+ * FITNESS FOR ANY PARTICULAR PURPOSE.
+ *
+ * All of which is to say that you can do what you like with this
+ * source code provided you don't try to sell it as your own and you
+ * include an unaltered copy of this message (including the
+ * copyright).
+ *
+ * It is also implicitly understood that bug fixes and improvements
+ * should make their way back to the general Internet community so
+ * that everyone benefits.
+ *
+ * Brief overview of parameters:
+ * ---------------------------------------------------------------------*
+ * Re[]:	real value array
+ * Im[]:	imaginary value array
+ * nTotal:	total number of complex values
+ * nPass:	number of elements involved in this pass of transform
+ * nSpan:	nspan/nPass = number of bytes to increment pointer
+ *		in Re[] and Im[]
+ * isign:	exponent: +1 = forward  -1 = reverse
+ * scaling:	normalizing constant by which the final result is DIVIDED
+ *	scaling == -1, normalize by total dimension of the transform
+ *	scaling <  -1, normalize by the square-root of the total dimension
+ *
+ *
+ * Slightly more detailed information:
+ * ----------------------------------------------------------------------*
+ * void fft_free (void);
+ *
+ * free-up allocated temporary storage after finished all the Fourier
+ * transforms.
+ *
+ * ----------------------------------------------------------------------*
+ *
+ * int fftn (int ndim, const int dims[], REAL Re[], REAL Im[],
+ *	    int iSign, double scaling);
+ *
+ * NDIM = the total number dimensions
+ * DIMS = a vector of array sizes
+ *	if NDIM is zero then DIMS must be zero-terminated
+ *
+ * RE and IM hold the real and imaginary components of the data, and
+ * return the resulting real and imaginary Fourier coefficients.
+ * Multidimensional data *must* be allocated contiguously.  There is
+ * no limit on the number of dimensions.
+ *
+ * ISIGN = the sign of the complex exponential
+ *	(ie, forward or inverse FFT)
+ *	the magnitude of ISIGN (normally 1) is used to determine
+ *	the correct indexing increment (see below).
+ *
+ * SCALING = normalizing constant by which the final result is DIVIDED
+ *	if SCALING == -1, normalize by total dimension of the transform
+ *	if SCALING <  -1, normalize by the square-root of the total dimension
+ *
+ * example:
+ * tri-variate transform with Re[n3][n2][n1], Im[n3][n2][n1]
+ *
+ *	int dims[3] = {n1,n2,n3}
+ *	fftn (3, dims, Re, Im, 1, scaling);
+ *
+ * or, using a null terminated dimension list
+ *	int dims[4] = {n1,n2,n3,0}
+ *	fftn (0, dims, Re, Im, 1, scaling);
+ * ----------------------------------------------------------------------*/
+#ifndef _FFTN_H
+#define _FFTN_H
+#ifdef __cplusplus
+extern "C" {
+#endif
+   extern void fft_free (void);
+
+   /* double precision routine */
+   extern int fftn (int /* ndim */,
+		    const int /* dims */[],
+		    double /* Re */[],
+		    double /* Im */[],
+		    int /* isign */,
+		    double /* scaling */);
+
+   /* float precision routine */
+   extern int fftnf (int /* ndim */,
+		     const int /* dims */[],
+		     float /* Re */[],
+		     float /* Im */[],
+		     int /* isign */,
+		     double /* scaling */);
+
+#ifdef __cplusplus
+}
+#endif
+#endif	/* _FFTN_H */
+/*----------------------- end-of-file (C header) -----------------------*/
diff --git a/src/findsym.c++ b/src/findsym.c++
new file mode 100644
index 0000000..ef3f4bc
--- /dev/null
+++ b/src/findsym.c++
@@ -0,0 +1,987 @@
+#include "findsym.h"
+
+#define HARTFORCADE
+
+int equivalent_by_symmetry(const rVector3d &a, const rVector3d &b,
+                           const rMatrix3d &cell,
+                           const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans) {
+  rMatrix3d inv_cell=!cell;
+  for (int op=0; op<point_op.get_size(); op++) {
+    rVector3d t_b=point_op(op)*b+trans(op);
+    if (equivalent_mod_cell(a,t_b,inv_cell)) return 1;
+  }
+  return 0;
+}
+
+int equivalent_by_symmetry(const Array<rVector3d> &a, const Array<rVector3d> &b,
+                           const rMatrix3d &cell,
+                           const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans) {
+  rMatrix3d inv_cell=!cell;
+  for (int op=0; op<point_op.get_size(); op++) {
+    Array<rVector3d> t_b;
+    apply_symmetry(&t_b,point_op(op),trans(op),b);
+    if (equivalent_mod_cell(a,t_b,inv_cell)) return 1;
+  }
+  return 0;
+}
+
+int equivalent_by_symmetry(const MultiCluster &a, const MultiCluster &b,
+                           const rMatrix3d &cell,
+                           const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans) {
+  rMatrix3d inv_cell=!cell;
+  for (int op=0; op<point_op.get_size(); op++) {
+    MultiCluster t_b;
+    apply_symmetry(&t_b.clus,point_op(op),trans(op),b.clus);
+    t_b.func=b.func;
+    if (equivalent_mod_cell(a,t_b,inv_cell)) return 1;
+  }
+  return 0;
+}
+
+void calc_concentration(int *pmin_type, int *pmax_type, Array<Real> *pconc, const Array<int> &atom_type) {
+  Real dc=1./(Real)atom_type.get_size();
+  *pmin_type=min(atom_type);
+  *pmax_type=max(atom_type);
+  pconc->resize((*pmax_type)-(*pmin_type)+1);
+  zero_array(pconc);
+  for (int i=0; i<atom_type.get_size(); i++) {
+    (*pconc)(atom_type(i)-(*pmin_type))+=dc;
+  }
+}
+
+Real check_sum_structure(const Array<int> &atom_type) {
+  int sum=0;
+  for (int i=0; i<atom_type.get_size(); i++) {sum+=atom_type(i);}
+  return (Real)sum/(Real)atom_type.get_size();
+}
+
+int equivalent_by_symmetry(const Structure &a, const Structure &b,
+                           const rMatrix3d &cell,
+                           const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans) {
+  if (a.atom_pos.get_size() > b.atom_pos.get_size()) return equivalent_by_symmetry(b,a,cell,point_op,trans);
+  if ((b.atom_pos.get_size() % a.atom_pos.get_size())!=0) return 0;
+  //  if (!near_zero(check_sum_structure(a.atom_type)-check_sum_structure(b.atom_type))) return 0;
+
+  Array<Real> conca,concb;
+  int min_typea,max_typea,min_typeb,max_typeb;
+  calc_concentration(&min_typea,&max_typea,&conca,a.atom_type);
+  calc_concentration(&min_typeb,&max_typeb,&concb,b.atom_type);
+  if (min_typea!=min_typeb || max_typea!=max_typeb) return 0;
+  for (int i=0; i<conca.get_size(); i++) {
+    if (fabs(conca(i)-concb(i))>zero_tolerance) return 0;
+  }
+
+  rMatrix3d inv_acell=!a.cell;
+  for (int op=0; op<point_op.get_size(); op++) {
+    Structure tb;
+    tb.cell=point_op(op)*b.cell;
+    apply_symmetry(&tb.atom_pos,point_op(op),trans(op),b.atom_pos);
+    if (is_int(inv_acell*tb.cell)) {
+      LatticePointInCellIterator shift(cell,a.cell);
+      for (;shift; shift++) {
+        int at;
+        for (at=0; at<b.atom_pos.get_size(); at++) {
+          int at2=which_atom(a.atom_pos,tb.atom_pos(at)+shift,inv_acell);
+          if (at2==-1) break;
+          if (a.atom_type(at2)!=b.atom_type(at)) break;
+        }
+        if (at==b.atom_pos.get_size()) return 1;
+      }
+    }
+  }
+  return 0;
+}
+
+void find_pointgroup(Array<rMatrix3d> *point_op, const rMatrix3d &cell) {
+  LinkedList<rMatrix3d> point_op_list;
+  rVector3d u1=cell.get_column(0);
+  rVector3d u2=cell.get_column(1);
+  rVector3d u3=cell.get_column(2);
+  rMatrix3d inv_cell=!cell;
+  rMatrix3d id;
+  id.identity();
+
+  LatticePointIterator p1(cell);
+  while (norm(p1)<norm(u1)-zero_tolerance) p1++;
+  for (;near_zero(norm(p1)-norm(u1)); p1++) {
+    LatticePointIterator p2(cell);
+    while (norm(p2)<norm(u2)-zero_tolerance) p2++;
+    for (;near_zero(norm(p2)-norm(u2)); p2++) {
+      if (near_zero(u1*u2-p1*p2)) {
+        LatticePointIterator p3(cell);
+        while (norm(p3)<norm(u3)-zero_tolerance) p3++;
+        for (;near_zero(norm(p3)-norm(u3)); p3++) {
+	  if (near_zero(u2*u3-p2*p3) && near_zero(u1*u3-p1*p3)) {
+	    rMatrix3d new_cell;
+	    new_cell.set_column(0,p1);
+	    new_cell.set_column(1,p2);
+	    new_cell.set_column(2,p3);
+	    rMatrix3d t=new_cell*(inv_cell);
+            point_op_list << new rMatrix3d(t);
+          }
+        }
+      }
+    }
+  }
+  LinkedList_to_Array(point_op,point_op_list);
+}
+
+void pointgroup_from_spacegroup(Array<rMatrix3d> *pointgroup, const Array<rMatrix3d> &point_op) {
+  LinkedList<rMatrix3d> list;
+  for (int op=0; op<point_op.get_size(); op++) {
+    LinkedListIterator<rMatrix3d> i(list);
+    while (i) {
+      if (max_norm((*i)-point_op(op))<zero_tolerance) break;
+      i++;
+    }
+    if (!i) {
+      list << new rMatrix3d(point_op(op));
+    }
+  }
+  LinkedList_to_Array(pointgroup,list);
+}
+
+void pointgroup_from_spacegroup(const Structure &str, Array<rMatrix3d> *pointgroup, const rMatrix3d &cell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans) {
+  LinkedList<rMatrix3d> list;
+  rMatrix3d inv_cell=!str.cell;
+  for (int op=0; op<point_op.get_size(); op++) {
+    if (is_int((inv_cell)*point_op(op)*str.cell)) {
+      LatticePointInCellIterator shift(cell,str.cell);
+      for ( ; shift; shift++) {
+	Array<rVector3d> transfo_pos;
+	apply_symmetry(&transfo_pos,point_op(op),trans(op)+shift,str.atom_pos);
+	int at;
+	for (at=0; at<str.atom_pos.get_size(); at++) {
+	  if (str.atom_type(which_atom(str.atom_pos,transfo_pos(at),inv_cell))!=str.atom_type(at)) break;
+	}
+	if (at==str.atom_pos.get_size()) break;
+      }
+      if (shift) {
+	LinkedListIterator<rMatrix3d> i(list);
+	while (i) {
+	  if (max_norm((*i)-point_op(op))<zero_tolerance) break;
+	  i++;
+	}
+	if (!i) {
+	  list << new rMatrix3d(point_op(op));
+	}
+      }
+    }
+  }
+  LinkedList_to_Array(pointgroup,list);
+}
+
+void subfactorgroup_from_supercell_and_spacegroup(Array<rMatrix3d> *ppoint_op, Array<rVector3d> *ptrans, const rMatrix3d &supercell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans) {
+  LinkedList<rMatrix3d> pt_list;
+  LinkedList<rVector3d> tr_list;
+  rMatrix3d inv_cell=!supercell;
+  for (int op=0; op<point_op.get_size(); op++) {
+    if (is_int((inv_cell)*point_op(op)*supercell)) {
+      pt_list << new rMatrix3d(point_op(op));
+      tr_list << new rVector3d(trans(op));
+    }
+  }
+  LinkedList_to_Array(ppoint_op,pt_list);
+  LinkedList_to_Array(ptrans,tr_list);
+}
+
+void find_primitive_unit_cell(rMatrix3d *pcell, const Structure &lat) {
+  rVector3d a[3];
+  Structure t_lat;
+  t_lat.cell=lat.cell;
+  t_lat.atom_type=lat.atom_type;
+  rMatrix3d point_op;
+  point_op.identity();
+  Array<rMatrix3d> point_ops(1);
+  Array<rVector3d> trans(1);
+  point_ops(0)=point_op;
+  trans(0)=rVector3d(0.,0.,0.);
+  AtomPairIterator p(lat.cell,lat.atom_pos(0),lat.atom_pos);
+  for (; ; p++) {
+    rVector3d t=p(1)-p(0);
+    apply_symmetry(&t_lat.atom_pos,point_op,t,lat.atom_pos);
+    if (equivalent_by_symmetry(t_lat,lat,lat.cell,point_ops,trans)) {
+      a[0]=t;
+      break;
+    }
+  }
+  Real l0=norm(a[0]);
+  for (; ; p++) {
+    rVector3d t=p(1)-p(0);
+    apply_symmetry(&t_lat.atom_pos,point_op,t,lat.atom_pos);
+    if (equivalent_by_symmetry(t_lat,lat,lat.cell,point_ops,trans)) {
+      if (!near_zero( norm(a[0]^t)/( l0*norm(t) )  )) {
+	a[1]=t;
+	break;
+      }
+    }
+  }
+  Real l1=norm(a[1]);
+  for (; ; p++) {
+    rVector3d t=p(1)-p(0);
+    apply_symmetry(&t_lat.atom_pos,point_op,t,lat.atom_pos);
+    if (equivalent_by_symmetry(t_lat,lat,lat.cell,point_ops,trans)) {
+      if ( (a[0]^a[1])*t / ( l0*l1*norm(t) ) >zero_tolerance) {
+	a[2]=t;
+	break;
+      }
+    }
+  }
+  for (int i=0; i<3; i++) {pcell->set_column(i,a[i]);}
+  Real r=((Real)lat.atom_pos.get_size())*fabs(det(*pcell)/det(lat.cell));
+  if ((! is_int(r)) || iround(fabs(r))==0) {
+    *pcell=lat.cell;
+  }
+}
+
+void find_spacegroup(Array<rMatrix3d> *point_op, Array<rVector3d> *trans,
+                      const rMatrix3d &cell,
+                      const Array<rVector3d> &atom_pos, const Array<int>
+&atom_type) {
+  rMatrix3d inv_cell=!cell;
+  int max_type,min_type;
+  Array<Real> atom_type_conc;
+  calc_concentration(&min_type,&max_type,&atom_type_conc,atom_type);
+  int rare_type=-1;
+  int min_conc=MAXINT;
+  for (int i=0; i<atom_type_conc.get_size(); i++) {
+    if (atom_type_conc(i)!=0) {
+      if (atom_type_conc(i)<min_conc) {
+	rare_type=min_type+i;
+      }
+    }
+  }
+  int ref_atom=0;
+  while (atom_type(ref_atom)!=rare_type) {ref_atom++;}
+  Array<rMatrix3d> pointgroup;
+  {
+    rMatrix3d prim_cell;
+    Structure tmplat;
+    tmplat.cell=cell;
+    tmplat.atom_pos=atom_pos;
+    tmplat.atom_type=atom_type;
+    find_primitive_unit_cell(&prim_cell,tmplat); 
+    find_pointgroup(&pointgroup,prim_cell);
+  }
+  //  find_pointgroup(&pointgroup,cell);
+  LinkedList<rMatrix3d> point_op_list;
+  LinkedList<rVector3d> trans_list;
+  for (int i=ref_atom; i<atom_pos.get_size(); i++) {
+    if (atom_type(i)==rare_type) {
+      for (int op=0; op<pointgroup.get_size(); op++) {
+        rVector3d trans=-pointgroup(op)*atom_pos(ref_atom)+atom_pos(i);
+	  int at;
+        for (at=0; at<atom_pos.get_size(); at++) {
+          int at2=which_atom(atom_pos,pointgroup(op)*atom_pos(at)+trans,inv_cell);
+          if (at2<0) break;
+          if (atom_type(at2)!=atom_type(at)) break;
+        }
+        if (at==atom_pos.get_size()) {
+          point_op_list << new rMatrix3d(pointgroup(op));
+          trans_list << new rVector3d(trans);
+        }
+      }
+    }
+  }
+  LinkedList_to_Array(point_op,point_op_list);
+  if (trans) {
+    LinkedList_to_Array(trans,trans_list);
+  }
+  else {
+    pointgroup_from_spacegroup(point_op,*point_op);
+  }
+}
+
+rMatrix3d find_almost_reduced_cell(const rMatrix3d &cell) {
+  LatticePointIterator lp(cell);
+  rVector3d a,b,c;
+  a=lp;
+  do {
+    lp++;
+  } while (norm(a^lp)<zero_tolerance);
+  b=lp;
+  do {
+    lp++;
+  } while (fabs((a^b)*lp)<zero_tolerance);
+  c=lp;
+  rMatrix3d rcell;
+  rcell.set_column(0,a);
+  rcell.set_column(1,b);
+  rcell.set_column(2,c);
+  iVector3d signs((b*c>0),(c*a>0),(a*b>0));
+  int sign_to_flip=(l1_norm(signs) % 2);
+  for (int i=0; i<3; i++) {
+    if (signs(i)==sign_to_flip) {
+      rcell.set_column(i,-rcell.get_column(i));
+    }
+  }
+  if (det(rcell)<0) rcell=-rcell;
+  return rcell;
+}
+
+void find_all_equivalent_cell(Array<rMatrix3d> *psupercell, const rMatrix3d &cell, Real radius) {
+  LinkedList<rMatrix3d> cell_list;
+  Real d=fabs(det(cell));
+  LatticePointIterator lp[3];
+  rMatrix3d curcell;
+  Real radius2=radius*radius+zero_tolerance;
+  lp[2].init(cell,1);
+  while (norm2(lp[2])<=radius2) {
+    lp[1].init(cell,1);
+    while (norm2(lp[1])<=radius2) {
+      lp[0].init(cell,1);
+      while (norm2(lp[0])<=radius2) {
+	for  (int i=0; i<3; i++) {
+	  curcell.set_column(i,lp[i]);
+	}
+	if (near_zero(fabs(det(curcell))-d)) {
+	  cell_list << new rMatrix3d(curcell);
+	}
+	lp[0]++;
+      }
+      lp[1]++;
+    }
+    lp[2]++;
+  }
+  LinkedList_to_Array(psupercell,cell_list);
+}
+
+
+
+void find_supercells(Array<rMatrix3d> *supercell, int min_volume, int max_volume, const rMatrix3d &unitcell, const Array<rMatrix3d> &pointgroup) {
+  Array<iMatrix3d> A(pointgroup.get_size());
+  for (int op=0; op<A.get_size(); op++) {
+    A(op)=to_int ( (!unitcell)*pointgroup(op)*unitcell );
+  }
+
+  LinkedList<iMatrix3d> list_abc;
+
+  for (int volume=min_volume; volume<=max_volume; volume++) {
+    Real maxa=pow((Real)volume*sqrt(2.),1./3.);
+    int imaxa=(int)ceil(maxa);
+    LinkedList<iVector3d> list_a;
+    MultiDimIterator<iVector3d> a(iVector3d(0,-imaxa,-imaxa),iVector3d(imaxa,imaxa,imaxa));
+    for ( ; a; a++) {
+      if (norm((iVector3d &)a)<=maxa+zero_tolerance) {
+	LinkedListIterator<iVector3d> cur_a(list_a);
+	while (cur_a) {
+	  int sym;
+	  for (sym=0; sym<A.get_size(); sym++) {
+	    if ((A(sym)*(iVector3d &)a) == (*cur_a) || (A(sym)*(iVector3d &)a) == -(*cur_a)) break;
+	  }
+	  if (sym<A.get_size()) break;
+	  cur_a++;
+	}
+	if (!cur_a && norm2((iVector3d &)a)!=0) {
+	  list_a << new iVector3d((iVector3d &)a);
+	}
+      }
+    }
+
+    LinkedListIterator<iVector3d> cur_a(list_a);
+    for ( ; cur_a; cur_a++) {
+      iVector3d a=*cur_a;
+      Real len_a=norm(a);
+      Real maxb=sqrt(sqr(len_a)/6.+sqrt(sqr(sqr(len_a)/6.) + 4./3.*sqr((Real)volume/len_a)));
+      int imaxb=(int)ceil(maxb);
+      MultiDimIterator<iVector3d> b(iVector3d(0,-imaxb,-imaxb),iVector3d(imaxb,imaxb,imaxb));
+      for ( ; b; b++) {
+        if (norm((iVector3d &)b)<=maxb+zero_tolerance && norm((iVector3d &)a)>=len_a-zero_tolerance) {
+	  Real proj=(Real)((iVector3d &)b*(iVector3d &)a)/(Real)((iVector3d &)a*(iVector3d &)a);
+	  iVector3d axb=(iVector3d &)a^(iVector3d &)b;
+	  int axb2=norm2(axb);
+	  if (proj>=(-0.5+   zero_tolerance) &&
+	      proj<=( 0.5+2.*zero_tolerance) &&
+	      axb2!=0) {
+	    int minw=-axb2/2;
+	    int maxw=-axb2/2+axb2;
+	    for (int wa=minw; wa<maxw; wa++) {
+	      for (int wb=minw; wb<maxw; wb++) {
+		iVector3d num=volume*axb+wa*(iVector3d &)a+wb*(iVector3d &)b;
+		int i;
+		for (i=0; i<3; i++) {
+		  if ( (num(i) % axb2) != 0 ) break;
+		}
+		if (i==3) {
+		  iVector3d c=num/axb2;
+		  iMatrix3d abc;
+		  abc.set_column(0,(iVector3d &)a);
+		  abc.set_column(1,(iVector3d &)b);
+		  abc.set_column(2,(iVector3d &)c);
+		  LinkedListIterator<iMatrix3d> cur_abc(list_abc);
+		  while (cur_abc) {
+		    int sym;
+		    for (sym=0; sym<A.get_size(); sym++) {
+		      rMatrix3d new_abc=to_real(A(sym)*abc);
+		      rMatrix3d old_abc=to_real(*cur_abc);
+		      if (is_int((!new_abc)*old_abc) && is_int((!old_abc)*new_abc)) break;
+		    }
+		    if (sym<A.get_size()) break;
+		    cur_abc++;
+		  }
+		  if (!cur_abc) {
+		    list_abc << new iMatrix3d(abc);
+		  }
+		}
+	      }
+	    }
+	  }
+	}
+      }
+    }
+  }
+  supercell->resize(list_abc.get_size());
+  LinkedListIterator<iMatrix3d> cur_abc(list_abc);
+  for (int i=0; i<supercell->get_size(); i++,cur_abc++) {
+    (*supercell)(i)=unitcell*to_real(*cur_abc);
+  }
+}
+
+void find_supercells_2D(Array<rMatrix3d> *supercell, int min_volume, int max_volume, const rMatrix3d &unitcell, const Array<rMatrix3d> &pointgroup) {
+  rVector3d rec=unitcell.get_column(0)^unitcell.get_column(1);
+  rVector3d rc=unitcell.get_column(2);
+  if (!near_zero(rec*rc-norm(rec)*norm(rc))) {
+    ERRORQUIT("c axis is not perpendicular to a,b plane.");
+  }
+  Array<iMatrix3d> A(pointgroup.get_size());
+  for (int op=0; op<A.get_size(); op++) {
+    A(op)=to_int ( (!unitcell)*pointgroup(op)*unitcell );
+  }
+  iVector3d c(0,0,1);
+
+  LinkedList<iMatrix3d> list_abc;
+
+  for (int volume=min_volume; volume<=max_volume; volume++) {
+    Real maxa=pow((Real)volume*2./sqrt(3.),1./2.);
+    int imaxa=(int)ceil(maxa);
+    LinkedList<iVector3d> list_a;
+    MultiDimIterator<iVector3d> a(iVector3d(0,-imaxa,0),iVector3d(imaxa,imaxa,0));
+    for ( ; a; a++) {
+      if (norm((iVector3d &)a)<=maxa+zero_tolerance) {
+	LinkedListIterator<iVector3d> cur_a(list_a);
+	while (cur_a) {
+	  int sym;
+	  for (sym=0; sym<A.get_size(); sym++) {
+	    if ((A(sym)*(iVector3d &)a) == (*cur_a) || (A(sym)*(iVector3d &)a) == -(*cur_a)) break;
+	  }
+	  if (sym<A.get_size()) break;
+	  cur_a++;
+	}
+	if (!cur_a && norm2((iVector3d &)a)!=0) {
+	  list_a << new iVector3d((iVector3d &)a);
+	}
+      }
+    }
+
+    LinkedListIterator<iVector3d> cur_a(list_a);
+    for ( ; cur_a; cur_a++) {
+      iVector3d a=*cur_a;
+      iVector3d cxa=c^a;
+      int cxa2=norm2(cxa);
+      int minw=-cxa2/2;
+      int maxw=-cxa2/2+cxa2;
+      for (int wa=minw; wa<maxw; wa++) {
+	iVector3d num=volume*cxa+wa*a;
+	int i;
+	for (i=0; i<3; i++) {
+	  if ( (num(i) % cxa2) != 0 ) break;
+	}
+	if (i==3) {
+	  iVector3d b=num/cxa2;
+	  iMatrix3d abc;
+	  abc.set_column(0,(iVector3d &)a);
+	  abc.set_column(1,(iVector3d &)b);
+	  abc.set_column(2,(iVector3d &)c);
+	  LinkedListIterator<iMatrix3d> cur_abc(list_abc);
+	  while (cur_abc) {
+	    int sym;
+	    for (sym=0; sym<A.get_size(); sym++) {
+	      rMatrix3d new_abc=to_real(A(sym)*abc);
+	      rMatrix3d old_abc=to_real(*cur_abc);
+	      if (is_int((!new_abc)*old_abc) && is_int((!old_abc)*new_abc)) break;
+	    }
+	    if (sym<A.get_size()) break;
+	    cur_abc++;
+	  }
+	  if (!cur_abc) {
+	    list_abc << new iMatrix3d(abc);
+	  }
+	}
+      }
+    }
+  }
+  supercell->resize(list_abc.get_size());
+  LinkedListIterator<iMatrix3d> cur_abc(list_abc);
+  for (int i=0; i<supercell->get_size(); i++,cur_abc++) {
+    (*supercell)(i)=unitcell*to_real(*cur_abc);
+  }
+}
+
+void sort_supercells(Array<rMatrix3d> *p_supercell, const Array<rMatrix3d> &pointgroup) {
+  Array<int> nb_sym_op(p_supercell->get_size());
+  zero_array(&nb_sym_op);
+  for (int i=0; i<nb_sym_op.get_size(); i++) {
+    rMatrix3d &cell=(*p_supercell)(i);
+    rMatrix3d icell=!cell;
+    for (int j=0; j<pointgroup.get_size(); j++) {
+      if (is_int(icell*pointgroup(j)*cell)) nb_sym_op(i)++;
+    }
+  }
+  for (int i=1; i<nb_sym_op.get_size(); i++) {
+    for (int j=nb_sym_op.get_size()-1; j>=i; j--) {
+      if (nb_sym_op(j)>nb_sym_op(j-1)) {
+	swap(&nb_sym_op(j),&nb_sym_op(j-1));
+	swap(&(*p_supercell)(j),&(*p_supercell)(j-1));
+      }
+    }
+  }
+}
+
+int find_point_op_type(rVector3d *pspecial_dir, const rMatrix3d &point_op) {
+  rVector3d &special_dir=*pspecial_dir;
+  Real rdet=det(point_op);
+  int det=iround(rdet);
+  Real rtrace=trace(point_op);
+  int trace=iround(rtrace);
+  if (fabs(rdet-(Real)det)>zero_tolerance || fabs(rtrace-(Real)trace)>zero_tolerance ||
+      abs(trace)>3 || abs(det)>1) {
+    ERRORQUIT("get_point_op_type: Not a crystallographic symmetry");
+  }
+  int sym_type;
+  switch (abs(trace)) {
+  case 3:
+    if (det==1) {sym_type=1;} else {sym_type=-1;}
+    break;
+  case 2:
+    if (det==1) {sym_type=6;} else {sym_type=-6;}
+    break;
+  case 0:
+    if (det==1) {sym_type=3;} else {sym_type=-3;}
+    break;
+  case 1:
+    if (trace==1) {
+      if (det==1) {sym_type=4;} else {sym_type=-2;}
+    }
+    else {
+      if (det==1) {sym_type=2;} else {sym_type=-4;}
+    }
+  }
+  if (sym_type==-2) {
+    for (int axis=0; axis<3; axis++) {
+      rVector3d v(0.,0.,0.);
+      v(axis)=1.;
+      special_dir=v-point_op*v;
+      if (norm(special_dir)>zero_tolerance) {
+	special_dir.normalize();
+	break;
+      }
+    }
+  }
+  else {
+    int step=1,period=0;
+    switch (sym_type) {
+    case 1:
+    case -1:
+      break;
+    case 2:
+      period=2;
+      break;
+    case 4:
+    case -4:
+      step=2;
+      period=4;
+      break;
+    case 3:
+      period=3;
+      break;
+    case 6:
+      step=3;
+      period=6;
+      break;
+    case -3:
+    case -6:
+      step=2;
+      period=6;
+      break;
+    }
+    for (int axis=0; axis<3; axis++) {
+      special_dir=rVector3d(0.,0.,0.);
+      rVector3d v(0.,0.,0.);
+      v(axis)=1.;
+      for (int i=0; i<period; i++) {
+	if ((i % step) == 0) special_dir+=v;
+	v=point_op*v;
+      }
+      if (norm(special_dir)>zero_tolerance) {
+	special_dir.normalize();
+	break;
+      }
+    }
+  }
+  return sym_type;
+}
+
+int number_of_point_op(int point_op_type, const Array<rMatrix3d> &point_op) {
+  int nb=0;
+  rVector3d dir;
+  for (int op=0; op<point_op.get_size(); op++) {
+    if (find_point_op_type(&dir,point_op(op))==point_op_type) nb++;
+  }
+  return nb;
+}  
+
+PointGroupType find_point_group_type(const Array<rMatrix3d> &point_op) {
+  PointGroupType point_group;
+  rVector3d dir;
+  switch (point_op.get_size()) {
+  case 1:
+    point_group=pt_grp_1;
+    break;
+  case 2:
+    if (number_of_point_op(-1,point_op)>0) {
+      point_group=pt_grp_1_;
+    }
+    else if (number_of_point_op(2,point_op)>0) {
+      point_group=pt_grp_2;
+    }
+    else {
+      point_group=pt_grp_m;
+    }
+    break;
+  case 3:
+    point_group=pt_grp_3;
+    break;
+  case 4:
+    if (number_of_point_op(4,point_op)>0) {
+      point_group=pt_grp_4;
+    }
+    else if (number_of_point_op(-4,point_op)>0) {
+      point_group=pt_grp_4_;
+    }
+    else if (number_of_point_op(2,point_op)==3) {
+      point_group=pt_grp_222;
+    }
+    else if (number_of_point_op(-2,point_op)==1) {
+      point_group=pt_grp_2om;
+    }
+    else {
+      point_group=pt_grp_2mm;
+    }
+    break;
+  case 6:
+    if (number_of_point_op(6,point_op)>0) {
+      point_group=pt_grp_6;
+    }
+    else if (number_of_point_op(-6,point_op)>0) {
+      point_group=pt_grp_6_;
+    }
+    else if (number_of_point_op(-1,point_op)==1) {
+      point_group=pt_grp_3_;
+    }
+    else if (number_of_point_op(2,point_op)>0) {
+      point_group=pt_grp_32;
+    }
+    else {
+      point_group=pt_grp_3m;
+    }
+    break;
+  case 8:
+    if (number_of_point_op(-2,point_op)==0) {
+      point_group=pt_grp_422;
+    }
+    else if (number_of_point_op(-2,point_op)==1) {
+      point_group=pt_grp_4om;
+    }
+    else if (number_of_point_op(-2,point_op)==3) {
+      point_group=pt_grp_mmm;
+    }
+    else if (number_of_point_op(4,point_op)>0) {
+      point_group=pt_grp_4mm;
+    }
+    else {
+      point_group=pt_grp_4_2m;
+    }
+    break;
+  case 12:
+    if (number_of_point_op(-2,point_op)==0) {
+      if (number_of_point_op(6,point_op)>0) {
+	point_group=pt_grp_622;
+      }
+      else {
+	point_group=pt_grp_23;
+      }
+    }
+    else if (number_of_point_op(6,point_op)>0) {
+      if (number_of_point_op(-2,point_op)==1) {
+	point_group=pt_grp_6om;
+      }
+      else {
+	point_group=pt_grp_6mm;
+      }
+    }
+    else {
+      if (number_of_point_op(-6,point_op)>0) {
+	point_group=pt_grp_6_m2;
+      }
+      else {
+	point_group=pt_grp_3_m;
+      }
+    }
+    break;
+  case 16:
+    point_group=pt_grp_4ommm;
+    break;
+  case 24:
+    if (number_of_point_op(6,point_op)>0) {
+      point_group=pt_grp_6ommm;
+    }
+    else if (number_of_point_op(-2,point_op)==0) {
+      point_group=pt_grp_432;
+    }
+    else if (number_of_point_op(-4,point_op)>0) {
+      point_group=pt_grp_4_3m;
+    }
+    else {
+      point_group=pt_grp_m3_;
+    }
+    break;
+  case 48:
+    point_group=pt_grp_m3_m;
+    break;
+  default:
+    ERRORQUIT("Error determining point group. Adjust tolerance.");
+  }
+  return point_group;
+}
+
+const char *point_group_names[]={"none",
+			   "1",
+			   "1_",
+			   "2",
+			   "m",
+			   "2om",
+			   "222",
+			   "2mm",
+			   "mmm",
+			   "4",
+			   "4_",
+			   "4om",
+			   "422",
+			   "4mm",
+			   "4_2m",
+			   "4ommm",
+			   "3",
+			   "3_",
+			   "32",
+			   "3m",
+			   "3_m",
+			   "6",
+			   "6_",
+			   "6om",
+			   "622",
+			   "6mm",
+			   "6_m2",
+			   "6ommm",
+			   "23",
+			   "m3_",
+			   "432",
+			   "4_3m",
+			   "m3_m"};
+
+const char *point_group_name(PointGroupType pt_grp) {
+  return point_group_names[pt_grp];
+}
+
+void find_atom_point_group(Array<rMatrix3d> *patom_point_group,
+			   const rVector3d &atom_pos,
+			   const rMatrix3d &cell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans) {
+  rMatrix3d inv_cell=!cell;
+  int nb_op=0;
+  Array<int> op_index(point_op.get_size());
+  for (int op=0; op<point_op.get_size(); op++) {
+    if (equivalent_mod_cell(point_op(op)*atom_pos+trans(op),atom_pos,inv_cell)) {
+      int op2;
+      for (op2=0; op2<nb_op; op2++) {
+	  if (max_norm(point_op(op)-point_op(op_index(op2)))<zero_tolerance) break;
+      }
+      if (op2==nb_op) {
+       op_index(nb_op)=op;
+	 nb_op++;
+      }
+    }
+  }
+  Array<rMatrix3d> &atom_point_group=*patom_point_group;
+  atom_point_group.resize(nb_op);
+  for (int op=0; op<nb_op; op++) {
+    atom_point_group(op)=point_op(op_index(op));
+  }
+}
+
+int contains_pure_translations(const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans) {
+  rMatrix3d id;
+  id.identity();
+  int nb_id=0;
+  for (int op=0; op<point_op.get_size(); op++) {
+    if (max_norm(point_op(op)-id)<zero_tolerance) {nb_id++;}
+  }
+  return (nb_id>1);
+}
+
+/* BAD
+int contains_pure_translations(const Structure &str) {
+  Array<rMatrix3d> point_ops(1);
+  Array<rVector3d> trans(1);
+  point_ops(0).identity();
+  trans(0)=rVector3d(0.,0.,0.);
+  Structure t_str;
+  t_str.cell=str.cell;
+  t_str.atom_type=str.atom_type;
+  for (int p=1; p<str.atom_pos.get_size() ; p++) {
+    if (str.atom_type(p)==str.atom_type(0)) {
+      rVector3d t=str.atom_pos(p)-str.atom_pos(0);
+      apply_symmetry(&t_str.atom_pos,point_ops(0),t,str.atom_pos);
+      if (equivalent_by_symmetry(t_str,str,str.cell,point_ops,trans)) {
+	return 1;
+      }
+    }
+  }
+  return 0;
+}
+*/
+
+int contains_pure_translations(const Structure &str, const rMatrix3d &unitcell) {
+  rMatrix3d isupcel=!(str.cell);
+  LatticePointInCellIterator l(unitcell,str.cell);
+  for (; l; l++) {
+    if (!near_zero(norm(l))) {
+      int i;
+      for (i=str.atom_pos.get_size()-1; i>=0; i--) {
+	int j=which_atom(str.atom_pos,str.atom_pos(i)+(rVector3d)l,isupcel);
+	if (str.atom_type(i)!=str.atom_type(j)) break;
+      }
+      if (i<0) return 1;
+    }
+  }
+  return 0;
+}
+
+int equiv_to_lexico_successor(const Structure &str, const rMatrix3d &unitcell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans) {
+  rMatrix3d isupcel=!(str.cell);
+  LatticePointInCellIterator l(unitcell,str.cell);
+  for (; l; l++) {
+    for (int op=0; op<point_op.get_size(); op++) {
+      int i;
+      for (i=str.atom_pos.get_size()-1; i>=0; i--) {
+	int j=which_atom(str.atom_pos,point_op(op)*str.atom_pos(i)+trans(op)+(rVector3d)l,isupcel);
+	if (str.atom_type(i)>str.atom_type(j)) return 1;
+	if (str.atom_type(i)!=str.atom_type(j)) break;
+      }
+    }
+  }
+  return 0;
+}
+
+int contains_pure_translations_or_lexico_successor(const Structure &str, const rMatrix3d &unitcell) {
+  rMatrix3d isupcel=!(str.cell);
+  LatticePointInCellIterator l(unitcell,str.cell);
+  for (; l; l++) {
+    if (!near_zero(norm(l))) {
+      int i;
+      for (i=str.atom_pos.get_size()-1; i>=0; i--) {
+	int j=which_atom(str.atom_pos,str.atom_pos(i)+(rVector3d)l,isupcel);
+#ifdef HARTFORCADE
+	if (str.atom_type(i)>str.atom_type(j)) return 1;
+#endif
+	if (str.atom_type(i)!=str.atom_type(j)) break;
+      }
+      if (i<0) return 1;
+    }
+  }
+  return 0;
+}
+
+
+class SymmetryOp {
+public:
+  SymmetryOp(const rMatrix3d &_point_op, const rVector3d &_trans):point_op(_point_op),trans(_trans) {}
+  rMatrix3d point_op;
+  rVector3d trans;
+};
+
+void generate_space_group(SpaceGroup *p_fullgroup, const SpaceGroup &generator) {
+  rMatrix3d invcell=!generator.cell;
+  LinkedList<SymmetryOp> sym_list;
+  for (int i=0; i<generator.point_op.get_size(); i++) {
+    sym_list << new SymmetryOp(generator.point_op(i),generator.trans(i));
+  }
+  int done=0;
+  while (!done) {
+    done=1;
+    LinkedListIterator<SymmetryOp> i(sym_list);
+    for (; i; i++) {
+      LinkedListIterator<SymmetryOp> j(sym_list);
+      for (; j; j++) {
+	MultiDimIterator<iVector3d> t(iVector3d(-2,-2,-2),iVector3d(2,2,2));
+	for (; t; t++) {
+	  // cerr << to_real(t) << endl;
+	  SymmetryOp op(j->point_op * i->point_op,wrap_inside_cell(j->point_op * (i->trans + generator.cell*to_real(t)) + j->trans,generator.cell));
+	  LinkedListIterator<SymmetryOp> k(sym_list);
+	  for (; k; k++) {
+	    //	  cerr << norm(op.point_op - k->point_op)/9 << " " << equivalent_mod_cell(op.trans,k->trans,invcell) << endl;
+	    if (norm(op.point_op - k->point_op)/9<zero_tolerance && equivalent_mod_cell(op.trans,k->trans,invcell)) break;
+	  }
+	  if (!k) {
+	    sym_list << new SymmetryOp(op.point_op,op.trans);
+	    done=0;
+	  }
+	}
+      }
+    }
+  }
+  p_fullgroup->cell=generator.cell;
+  p_fullgroup->point_op.resize(sym_list.get_size());
+  p_fullgroup->trans.resize(sym_list.get_size());
+  LinkedListIterator<SymmetryOp> i(sym_list);
+  for (int j=0; i; i++,j++) {
+    p_fullgroup->point_op(j)=i->point_op;
+    p_fullgroup->trans(j)=i->trans;
+  }
+}
+
+void generate_point_group(Array<rMatrix3d> *p_fullgroup, const Array<rMatrix3d> &generator) {
+  LinkedList<rMatrix3d> grpa,grpb;
+  grpa << generator;
+  rMatrix3d id;
+  id.identity();
+  {
+    LinkedListIterator<rMatrix3d> i(grpa);
+    for (; i; i++) {
+      if (near_zero(norm(*i-id))) break;
+    }
+    if (!i) {
+      grpa << new rMatrix3d(id);
+    }
+  }
+  while (1) {
+    LinkedListIterator<rMatrix3d> i(grpa);
+    for (; i; i++) {
+      LinkedListIterator<rMatrix3d> j(grpa);
+      for (; j; j++) {
+	rMatrix3d s=(*i)*(*j);
+	LinkedListIterator<rMatrix3d> k(grpb);
+	for (; k; k++) {
+	  if (near_zero(norm((*k)-s))) break;
+	}
+	if (!k) {
+	  grpb << new rMatrix3d(s);
+	}
+      }
+    }
+    cerr << grpb.get_size() << endl;
+    if (grpa.get_size()==grpb.get_size()) break;
+    grpa.delete_all();
+    transfer_list(&grpa,&grpb);
+  }
+  LinkedList_to_Array(p_fullgroup,grpb);
+  cerr << "Done." << endl;
+}
diff --git a/src/findsym.hh b/src/findsym.hh
new file mode 100644
index 0000000..60d83b9
--- /dev/null
+++ b/src/findsym.hh
@@ -0,0 +1,127 @@
+#ifndef _FINDSYM_H_
+#define _FINDSYM_H_
+
+#include "xtalutil.h"
+
+int equivalent_by_symmetry(const rVector3d &a, const rVector3d &b,
+                           const rMatrix3d &cell,
+                           const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans);
+int equivalent_by_symmetry(const Array<rVector3d> &a, const Array<rVector3d> &b,
+                           const rMatrix3d &cell,
+                           const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans);
+int equivalent_by_symmetry(const MultiCluster &a, const MultiCluster &b,
+                           const rMatrix3d &cell,
+                           const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans);
+
+void calc_concentration(int *pmin_type, int *pmax_type, Array<Real> *pconc, const Array<int> &atom_type);
+
+// assumes that the structure with smaller cell is given with the smallest;
+// possible cell;
+int equivalent_by_symmetry(const Structure &a, const Structure &b,
+                           const rMatrix3d &cell,
+                           const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans);
+
+class SpaceGroup {
+ public:
+  rMatrix3d cell;
+  Array<rMatrix3d> point_op;
+  Array<rVector3d> trans;
+  SpaceGroup(void): cell(), point_op(), trans() {}
+  SpaceGroup(const SpaceGroup &a): cell(a.cell), point_op(a.point_op), trans(a.trans) {}
+  SpaceGroup(const rMatrix3d &_cell,
+                       const Array<rMatrix3d> &_point_op,
+                       const Array<rVector3d> &_trans):
+    cell(_cell), point_op(_point_op), trans(_trans) {}
+  int operator() (const rVector3d &a, const rVector3d &b) const {
+    return equivalent_by_symmetry(a,b,cell,point_op,trans);
+  }
+  int operator() (const Array<rVector3d> &a, const Array<rVector3d> &b) const {
+    return equivalent_by_symmetry(a,b,cell,point_op,trans);
+  }
+  int operator() (const MultiCluster &a, const MultiCluster &b) const {
+    return equivalent_by_symmetry(a,b,cell,point_op,trans);
+  }
+  int operator() (const Structure &a, const Structure &b) const {
+    return equivalent_by_symmetry(a,b,cell,point_op,trans);
+  }
+};
+
+void find_pointgroup(Array<rMatrix3d> *point_op, const rMatrix3d &cell);
+
+void pointgroup_from_spacegroup(Array<rMatrix3d> *pointgroup, const Array<rMatrix3d> &point_op);
+
+void pointgroup_from_spacegroup(const Structure &str, Array<rMatrix3d> *pointgroup,  const rMatrix3d &cell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans);
+
+void subfactorgroup_from_supercell_and_spacegroup(Array<rMatrix3d> *ppoint_op, Array<rVector3d> *ptrans, const rMatrix3d &supercell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans);
+
+void find_primitive_unit_cell(rMatrix3d *pcell, const Structure &lat);
+
+void find_spacegroup(Array<rMatrix3d> *point_op, Array<rVector3d> *trans,
+                      const rMatrix3d &cell,
+                      const Array<rVector3d> &atom_pos, const Array<int> &atom_type);
+
+rMatrix3d find_almost_reduced_cell(const rMatrix3d &cell);
+
+void find_all_equivalent_cell(Array<rMatrix3d> *psupercell, const rMatrix3d &cell, Real radius);
+
+void find_supercells(Array<rMatrix3d> *supercell, int min_volume, int max_volume, const rMatrix3d &unitcell, const Array<rMatrix3d> &pointgroup);
+
+void find_supercells_2D(Array<rMatrix3d> *supercell, int min_volume, int max_volume, const rMatrix3d &unitcell, const Array<rMatrix3d> &pointgroup);
+
+void sort_supercells(Array<rMatrix3d> *p_supercell, const Array<rMatrix3d> &pointgroup);
+
+int find_point_op_type(rVector3d *pspecial_dir, const rMatrix3d &point_op);
+
+void find_atom_point_group(Array<rMatrix3d> *patom_point_group,
+			   const rVector3d &atom_pos,
+			   const rMatrix3d &cell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans);
+
+enum PointGroupType {
+  pt_grp_none,
+  pt_grp_1,
+  pt_grp_1_,
+  pt_grp_2,
+  pt_grp_m,
+  pt_grp_2om,
+  pt_grp_222,
+  pt_grp_2mm,
+  pt_grp_mmm,
+  pt_grp_4,
+  pt_grp_4_,
+  pt_grp_4om,
+  pt_grp_422,
+  pt_grp_4mm,
+  pt_grp_4_2m,
+  pt_grp_4ommm,
+  pt_grp_3,
+  pt_grp_3_,
+  pt_grp_32,
+  pt_grp_3m,
+  pt_grp_3_m,
+  pt_grp_6,
+  pt_grp_6_,
+  pt_grp_6om,
+  pt_grp_622,
+  pt_grp_6mm,
+  pt_grp_6_m2,
+  pt_grp_6ommm,
+  pt_grp_23,
+  pt_grp_m3_,
+  pt_grp_432,
+  pt_grp_4_3m,
+  pt_grp_m3_m
+};
+
+PointGroupType find_point_group_type(const Array<rMatrix3d> &point_op);
+const char *point_group_name(PointGroupType pt_grp);
+
+int contains_pure_translations(const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans);
+//int contains_pure_translations(const Structure &str);
+int contains_pure_translations(const Structure &str, const rMatrix3d &unitcell);
+int contains_pure_translations_or_lexico_successor(const Structure &str, const rMatrix3d &unitcell);
+int equiv_to_lexico_successor(const Structure &str, const rMatrix3d &unitcell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans);
+
+void generate_space_group(SpaceGroup *p_fullgroup, const SpaceGroup &generator);
+void generate_point_group(Array<rMatrix3d> *p_fullgroup, const Array<rMatrix3d> &generator);
+
+#endif
diff --git a/src/fitfc.c++ b/src/fitfc.c++
new file mode 100644
index 0000000..edeab3b
--- /dev/null
+++ b/src/fitfc.c++
@@ -0,0 +1,1435 @@
+#include <fstream.h>
+#include <sys/stat.h>
+#include "phonlib.h"
+#include "getvalue.h"
+#include "parse.h"
+#include "version.h"
+#include "lattype.h"
+#include "arraylist.h"
+
+template<class T>
+class NormEpsilon {
+  Real epsilon;
+ public:
+  NormEpsilon(Real _epsilon) {epsilon=_epsilon;}
+  int operator () (const T& a, const T& b) const {
+    return (norm(a-b)<epsilon);
+  }
+};
+
+template<class T>
+class NormArrayEpsilon {
+  Real epsilon;
+ public:
+  NormArrayEpsilon(Real _epsilon) {epsilon=_epsilon;}
+  int operator () (const Array<T>& a, const Array<T>& b) const {
+    Real max=0.;
+    for (int i=0; i<a.get_size(); i++) {
+      max=MAX(max,norm(a(i)-b(i)));
+    }
+    return (max<epsilon);
+  }
+};
+
+template<class T>
+class NormPairEpsilon {
+  Real epsilon;
+ public:
+  NormPairEpsilon(Real _epsilon) {epsilon=_epsilon;}
+  int operator () (const Array<T>& a, const Array<T>& b) const {
+    if (norm(a(0)-b(0))<epsilon && norm(a(1)-b(1))<epsilon) return 1;
+    if (norm(a(0)-b(1))<epsilon && norm(a(1)-b(0))<epsilon) return 1;
+    return 0;
+  }
+};
+
+void find_allowed_forcek(LinkedList<rMatrix3d> *pfc_list, const Array<rVector3d> &pair, const SpaceGroup &spacegroup) {
+  rMatrix3d inv_cell=!spacegroup.cell;
+  Array<Array<Real> > basis;
+  int nb=0;
+  for (int ifc=0; ifc<3; ifc++) {
+    for (int jfc=0; jfc<3; jfc++) {
+      rMatrix3d fc,acc;
+      fc.zero();
+      fc(ifc,jfc)=1.;
+      acc.zero();
+      for (int op=0; op< spacegroup.point_op.get_size(); op++) {
+        Array<rVector3d> tpair;
+        apply_symmetry(&tpair,spacegroup.point_op(op),spacegroup.trans(op),pair);
+        if (equivalent_mod_cell(tpair,pair,inv_cell)) {
+          rMatrix3d tfc=spacegroup.point_op(op)*fc*(~spacegroup.point_op(op));
+          if ((tpair(1)-tpair(0))*(pair(1)-pair(0))<0) {
+            acc=acc+(~tfc);
+          }
+          else {
+            acc=acc+(tfc);
+          }
+        }
+      }
+      Real l=max_norm(acc);
+      if (l>zero_tolerance) {
+	acc=acc/l;
+	Array<Real> new_comp(9);
+	int k=0;
+	for (int i=0; i<3; i++) {
+	  for (int j=0; j<3; j++) {
+	    new_comp(k)=acc(i,j);
+	    k++;
+	  }
+	}
+	if (build_basis(&basis,&nb,new_comp)) {
+	  (*pfc_list) << new rMatrix3d(acc);
+	}
+      }
+    }
+  }
+}
+
+class SpringGeneral {
+ public:
+  Array<rVector3d> pair;
+  LinkedList<rMatrix3d> fc_list;
+ public:
+  SpringGeneral(void): pair(2), fc_list() {};
+};
+
+class EquivalentSpringGeneral {
+  const SpaceGroup &spacegroup;
+ public:
+  EquivalentSpringGeneral(const SpaceGroup &_spacegroup): spacegroup(_spacegroup) {}
+  int operator () (const SpringGeneral& a, const SpringGeneral& b) const {
+    return spacegroup(a.pair,b.pair);
+  }
+};
+
+void find_distinct_forcek(LinkedList<SpringGeneral> *pfc_list, Real radius, const Structure &str_ideal, const Structure &str, const SpaceGroup &spacegroup) {
+  EquivalentSpringGeneral equiv(spacegroup);
+  rMatrix3d inv_cell_ideal=!str_ideal.cell;
+  AtomPairIterator pair(str_ideal.cell,str_ideal.atom_pos);
+  while (get_length_quick(pair)<=radius+zero_tolerance) {
+    Array<rVector3d> tmp=pair;
+    int whichatom[2];
+    whichatom[0]=which_atom(str_ideal.atom_pos, pair(0), inv_cell_ideal);
+    whichatom[1]=which_atom(str_ideal.atom_pos, pair(1), inv_cell_ideal);
+    rVector3d offset=str.cell*inv_cell_ideal*((pair(1)-pair(0))-(str_ideal.atom_pos(whichatom[1])-str_ideal.atom_pos(whichatom[0])));
+     SpringGeneral spr;
+     spr.pair(0)=str.atom_pos(whichatom[0]);
+     spr.pair(1)=str.atom_pos(whichatom[1])+offset;
+     add_unique(pfc_list,spr,equiv);
+     pair++;
+  }
+  LinkedListIterator<SpringGeneral> s(*pfc_list);
+  for ( ; s; s++) {
+    //    cerr << (s->pair(0))/3.57635 << " " << ((s->pair)(1)-(s->pair)(0))/3.57635 << endl;
+    find_allowed_forcek(&(s->fc_list),s->pair,spacegroup);
+  }
+}
+
+void calc_force_vector(Array<Real> *forces, const Structure &unpert_str, const Structure &pert_str, const SpringGeneral &spring, int which_fc, SpaceGroup spacegroup) {
+  forces->resize(unpert_str.atom_pos.get_size()*3);
+  zero_array(forces);
+  LinkedListIterator<rMatrix3d> fi(spring.fc_list);
+  for (int i=0; i<which_fc; i++) {
+    fi++;
+  }
+  NormPairEpsilon<rVector3d> identical(zero_tolerance);
+  rMatrix3d fc=*fi;
+  rMatrix3d inv_cell=!spacegroup.cell;
+  rMatrix3d inv_bigcell=!unpert_str.cell;
+  //  cerr << "begin" << endl;
+  for (int at=0; at<pert_str.atom_pos.get_size(); at++) {
+    LinkedList<Array<rVector3d> > pair_done;
+    rVector3d d=pert_str.atom_pos(at)-unpert_str.atom_pos(at);
+    if (norm(d)>zero_tolerance) {
+      // cerr << pert_str.atom_pos(at) << unpert_str.atom_pos(at) << endl;
+      for (int op=0; op<spacegroup.point_op.get_size(); op++) {
+        rVector3d force(0.,0.,0.);
+        Array<rVector3d> tpair;
+        apply_symmetry(&tpair,spacegroup.point_op(op),spacegroup.trans(op),spring.pair);
+	for (int e=0; e<2; e++) {
+	  int ontop=equivalent_mod_cell(unpert_str.atom_pos(at),tpair(0),inv_cell);
+	  if (ontop) {
+	    tpair(1)+=unpert_str.atom_pos(at)-tpair(0);
+	    tpair(0)=unpert_str.atom_pos(at);
+	    if (add_unique(&pair_done,tpair,identical)) {
+	      // cerr << tpair(0)/5.1631 << " " << (tpair(1)-tpair(0))/5.1631 << " " << which_fc << endl;
+	      force=(spacegroup.point_op(op))*((~fc)*((~spacegroup.point_op(op))*d));
+	      //                             here;
+	      // cerr << spacegroup.point_op(op)*(fc*(~spacegroup.point_op(op))) << endl;
+	      add_rVector3d_to_ArrayReal(forces,which_atom(unpert_str.atom_pos, tpair(0), inv_bigcell),-force);
+	      add_rVector3d_to_ArrayReal(forces,which_atom(unpert_str.atom_pos, tpair(1), inv_bigcell),force);
+	    }
+	  }
+	  fc=~fc;
+	  swap(&(tpair(0)),&(tpair(1)));
+        }
+      }
+    }
+  }
+}
+
+Real calc_diff_energy(const Structure &unpert_str, const Structure &pert_str, const Array<Real> &force3) {
+  Real sum=0.;
+  for (int i=0; i<unpert_str.atom_pos.get_size(); i++) {
+    rVector3d f(force3(3*i),force3(3*i+1),force3(3*i+2));
+    sum+=(pert_str.atom_pos(i)-unpert_str.atom_pos(i))*f;
+  }
+  return -sum/2.;
+}
+
+void calc_equation_matrix(Array<Array<Real> > *peqn_mat, const Structure &unpert_str, const Structure &pert_str, const LinkedList<SpringGeneral> &spring_list, const SpaceGroup &spacegroup) {
+  int nbcol=0;
+  LinkedListIterator<SpringGeneral> i_s(spring_list);
+  for (;i_s; i_s++) {
+    nbcol+=i_s->fc_list.get_size();
+  }
+  int nbrow=pert_str.atom_pos.get_size()*3;
+  resize(peqn_mat,nbrow,nbcol);
+  int c=0;
+  i_s.init(spring_list);
+  for (;i_s; i_s++) {
+    for (int ifc=0; ifc<i_s->fc_list.get_size(); ifc++) {
+      Array<Real> force;
+      calc_force_vector(&force, unpert_str,pert_str,*i_s,ifc,spacegroup);
+      for (int i=0; i<nbrow; i++) {
+        (*peqn_mat)(i)(c)=force(i);
+      }
+      c++;
+    }
+  }
+}
+
+class IdenticalPairSpring {
+  Real epsilon;
+ public:
+  IdenticalPairSpring(Real _epsilon) {epsilon=_epsilon;}
+  int operator () (const PairSpring& a, const PairSpring& b) const {
+    if (a.whichatom[0]==b.whichatom[0] && a.whichatom[1]==b.whichatom[1] && norm(a.dr-b.dr)<epsilon) {return 1;}
+    return 0;
+  }
+};
+
+
+void print_fc(ostream &file, const LinkedList<SpringGeneral> &spring_data, const Array<Real> &beta, const Structure &str, const Array<AutoString> &label, const rMatrix3d &axes) {
+  LinkedListIterator<SpringGeneral> i_sg(spring_data);
+  int c=0;
+  for (; i_sg; i_sg++) {
+    rMatrix3d fc;
+    fc.zero();
+    LinkedListIterator<rMatrix3d> i_m(i_sg->fc_list);
+    int bc=c;
+    for ( ; i_m; i_m++, c++) {
+      fc=fc+(*i_m)*beta(c);
+    }
+    file << "svsl ";
+    file << label(str.atom_type(which_atom(str.atom_pos,i_sg->pair(0),!str.cell))) << " ";
+    file << label(str.atom_type(which_atom(str.atom_pos,i_sg->pair(1),!str.cell))) << " ";
+    rVector3d u=i_sg->pair(1)-i_sg->pair(0);
+    file << norm(u) << " ";;
+    u.normalize();
+    file << u*(fc*u) << " ";
+    rVector3d a=find_perpendicular(u);
+    rVector3d b=a^u;
+    file << (a*(fc*a)+b*(fc*b))/2. << endl;
+    file << (!axes)*(i_sg->pair(0)) << " " << (!axes)*(i_sg->pair(1)-i_sg->pair(0)) << endl << endl;
+    file << i_sg->fc_list.get_size() << endl;
+    c=bc;
+    for ( i_m.init(i_sg->fc_list); i_m; i_m++,c++) {
+      file << beta(c) << endl << (*i_m) << endl;
+    }
+    file << fc << endl;
+    file << "---------------" << endl << endl;
+  }
+}
+
+void make_forcek(LinkedList<PairSpring> *p_pair, const Structure &str_relax, const LinkedList<SpringGeneral> &spring_data, const Array<Real> &beta, const SpaceGroup &spacegroup, int simplify=0) {
+  rMatrix3d inv_cell=!str_relax.cell;
+  //  NormPairEpsilon<rVector3d> identical(zero_tolerance);
+  LinkedList<Array<rVector3d> > pair_done;
+  LinkedListIterator<SpringGeneral> i_sg(spring_data);
+  int c=0;
+  SpaceGroup idmodcell;
+  idmodcell.cell=str_relax.cell;
+  idmodcell.point_op.resize(1);
+  idmodcell.point_op(0).identity();
+  idmodcell.trans.resize(1);
+  idmodcell.trans(0)=rVector3d(0.,0.,0.);
+  //  cerr << "mkforcek" << endl;
+  for (; i_sg; i_sg++) {
+    rMatrix3d fc;
+    fc.zero();
+    LinkedListIterator<rMatrix3d> i_m(i_sg->fc_list);
+    for ( ; i_m; i_m++, c++) {
+      fc=fc+(*i_m)*beta(c);
+    }
+    //    cerr << i_sg->pair(0)/3.57636 << " " << (i_sg->pair(1)-i_sg->pair(0))/3.57636 << endl;
+    //    cerr << fc << endl;
+    for (int op=0; op<spacegroup.point_op.get_size(); op++) {
+      Array<rVector3d> tpair;
+      apply_symmetry(&tpair,spacegroup.point_op(op),spacegroup.trans(op),i_sg->pair);
+      if (add_unique(&pair_done,tpair,idmodcell)) {
+        PairSpring *ps=new PairSpring;
+        ps->whichatom[0]=which_atom(str_relax.atom_pos, tpair(0), inv_cell);
+        ps->whichatom[1]=which_atom(str_relax.atom_pos, tpair(1), inv_cell);
+        ps->dr=tpair(1)-tpair(0);
+        rVector3d ideal_offset=(tpair(1)-tpair(0))-(str_relax.atom_pos(ps->whichatom[1])-str_relax.atom_pos(ps->whichatom[0]));
+        ps->cell_shift=inv_cell*ideal_offset;
+        ps->forcek=spacegroup.point_op(op)*(fc*(~spacegroup.point_op(op)));
+	// test;
+	if (simplify!=0) {
+	  rVector3d u[3];
+	  u[0]=ps->dr/norm(ps->dr);
+	  u[1]=find_perpendicular(u[0]);
+	  u[2]=u[0]^u[1];
+	  rMatrix3d T;
+	  for (int ii=0; ii<3; ii++) {
+	    for (int jj=0; jj<3; jj++) {
+	      T(ii,jj)=u[jj](ii);
+	    }
+	  }
+	  rMatrix3d Tf=(~T)*ps->forcek*T;
+	  if (simplify==1) {
+	    for (int ii=0; ii<3; ii++) {
+	      for (int jj=0; jj<3; jj++) {
+		if (ii!=jj) {
+		  Tf(ii,jj)=0;
+		}
+	      }
+	    }
+	    Tf(1,1)=(Tf(1,1)+Tf(2,2))/2.;
+	    Tf(2,2)=Tf(1,1);
+	  }
+	  else if (simplify==2) {
+	    for (int ii=0; ii<3; ii++) {
+	      for (int jj=0; jj<ii; jj++) {
+		Tf(ii,jj)=(Tf(ii,jj)+Tf(jj,ii))/2.;
+	      }
+	    }
+	  }
+	  ps->forcek=T*Tf*(~T);
+	}
+        (*p_pair) << ps;
+      }
+    }
+  }
+  //  cerr << p_pair->get_size() << endl;
+}
+
+void read_mass_file(Array<Real> *masses, istream &file, const Array<AutoString> &label) {
+  masses->resize(label.get_size());
+  for (int i=0; i<masses->get_size(); i++) {(*masses)(i)=-1.;}
+  while (skip_delim(file)) {
+    AutoString curlab;
+    get_string(&curlab,file);
+    Real m;
+    file >> m;
+    int i=index_in_array(label,curlab);
+    if (i!=-1) {(*masses)(i)=m;}
+  }
+  for (int i=0; i<masses->get_size(); i++) {
+    if ((*masses)(i)==-1.) {
+      cerr << "Mass of " << label(i) << " is not known";
+      ERRORQUIT("Aborting");
+    }
+  }
+}
+
+void read_mass_file(Array<Real> *pmasses, const char *massfilename, const Structure &rel_str, const Array<AutoString> &label) {
+  pmasses->resize(rel_str.atom_type.get_size());
+  {
+    ifstream massfile;
+    Array<Real> atomic_masses;
+    if (strlen(massfilename)>0) {
+      massfile.open(massfilename);
+      if (!massfile) {
+        ERRORQUIT("Unable to open atomic masses file");
+      }
+    }
+    else {
+      AutoString configfilename(getenv("HOME"));
+      configfilename+="/.atat.rc";
+      ifstream configfile(configfilename);
+      if (!configfile) {
+        ERRORQUIT("$HOME/.atat.rc was not found.");
+      }
+      while (configfile.get()!='=') {};
+      skip_delim(configfile," \t");
+      AutoString massfilename2;
+      get_string(&massfilename2,configfile);
+      massfilename2+="/data/masses.in";
+      massfile.open(massfilename2);
+      if (!massfile) {
+	ERRORQUIT("Unable to open atomic masses file");
+      }
+    }
+    read_mass_file(&atomic_masses,massfile,label);
+    for (int at=0; at<rel_str.atom_type.get_size(); at++) {
+      (*pmasses)(at)=atomic_masses(rel_str.atom_type(at));
+    }
+  }
+}
+
+void make_pow_mat(Array2d<Real> *ppow, const Array<Real> &x, int p) {
+ ppow->resize(x.get_size(),p+1);
+ for (int i=0; i<x.get_size(); i++) {
+   for (int j=0; j<=p; j++) {
+     (*ppow)(i,j)=ipow(x(i),j);
+   }
+ }
+}
+
+void fit_best_poly(Array<Real> *pbeta, const Array<Real> &x, const Array<Real> &y, int *pbest_p, int maxp) {
+  Real best_cv=MAXFLOAT;
+  if (*pbest_p==-1) {
+    for (int p=0; p<maxp; p++) {
+      Array2d<Real> px;
+      make_pow_mat(&px,x,p);
+      Real cv=calc_cv(px,y);
+      if (cv<best_cv) {
+        best_cv=cv;
+        *pbest_p=p;
+      }
+    }
+  }
+  Array2d<Real> px;
+  make_pow_mat(&px,x,*pbest_p);
+  calc_ols(pbeta,px,y);
+}
+
+void fit_eos(Array<Real> *pb, const Array<Real> &s, const Array<Real> &e, int maxp) {
+  if (s.get_size()!=e.get_size()) {
+    ERRORQUIT("Error in fit_eos.");
+  }
+  if (s.get_size()==0) {
+    pb->resize(1);
+    (*pb)(0)=0.;
+  }
+  else if (s.get_size()==1) {
+    pb->resize(1);
+    (*pb)(0)=e(0);
+  }
+  else if (s.get_size()==2) {
+    pb->resize(3);
+    (*pb)(0)=MIN(e(0),e(1));
+    (*pb)(1)=0.;
+    (*pb)(2)=fabs(e(1)-e(0))/sqr(fabs(s(1)-s(0)));
+  }
+  else {
+    int best_p=-1;
+    fit_best_poly(pb,s,e,&best_p,maxp);
+    if (best_p<2) {best_p=2;}
+    fit_best_poly(pb,s,e,&best_p,maxp);
+  }
+}
+
+Real find_local_minimum_poly(Real *ppos, const Array<Real> &b, Real xmin, Real xmax, int n) {
+  Real dx=(xmax-xmin)/(Real)(n-1);
+  Real miny=MAXFLOAT;
+  for (Real x=xmin; x<=xmax; x+=dx) {
+    Real s=0;
+    for (int i=0; i<b.get_size(); i++) {
+      s+=b(i)*ipow(x,i);
+    }
+    if (s<miny) {
+      miny=s;
+      if (ppos) {(*ppos)=x;}
+    }
+    if (near_zero(xmax-xmin)) break;
+  }
+  return miny;
+}
+
+void add_poly(Array<Real> *pc, const Array<Real> &a, const Array<Real> &b) {
+  pc->resize(MAX(a.get_size(), b.get_size()));
+  for (int i=0; i<pc->get_size(); i++) {
+    (*pc)(i)=(i<a.get_size() ? a(i) : 0.)+(i<b.get_size() ? b(i) : 0.);
+  }
+}
+
+Real eval_poly(const Array<Real> &a, Real x) {
+  Real y=0.;
+  for (int i=0; i<a.get_size(); i++) {
+    y+=a(i)*ipow(x,i);
+  }
+  return y;
+}
+
+int find_mode_supercell(rMatrix3d *psupercell, const rMatrix3d &cell, const rVector3d &k, Real maxvol) {
+  if (near_zero(norm(k))) {
+    *psupercell=cell;
+    return 1;
+  }
+  Real cspc=1./norm(k);
+  rVector3d a,b,c;
+  LatticePointIterator latvect(cell);
+  Real maxa=sqrt(maxvol/(sqrt(3.)/2.)/cspc)+zero_tolerance;
+  while (1) {
+    a=(rVector3d)latvect;
+    if (norm(a)>maxa) {return 0;}
+    if (near_zero(a*k)) break;
+    latvect++;
+  }
+  Real maxb=sqrt(sqr(maxvol/norm(a)/cspc)+sqr(norm(a)/2.))+zero_tolerance;
+  while (1) {
+    latvect++;
+    b=(rVector3d)latvect;
+    if (norm(b)>maxb) {return 0;}
+    if (!near_zero(norm(a^b))) {
+      if (near_zero(b*k)) break;
+    }
+  }
+  Real maxc=sqrt(sqr(cspc)+sqr(norm(a)/2.+norm(b)/2.))+zero_tolerance;
+  latvect.init(cell);
+  while (1) {
+    c=(rVector3d)latvect;
+    if (norm(c)>maxc) {return 0;}
+    if (near_zero(c*k-1.)) break;
+    latvect++;
+  }
+  psupercell->set_column(0,a);
+  psupercell->set_column(1,b);
+  if ((a^b)*c>0) {
+    psupercell->set_column(2,c);
+  }
+  else {
+    psupercell->set_column(2,-c);
+  }
+  *psupercell=find_symmetric_cell(*psupercell);
+  return 1;
+}
+
+int generate_mode(Array<Structure> *pmodestr, const Structure &str, const rVector3d &k, const Array<Complex> &eigvect, Real maxvol, Real disp_mag) {
+  rMatrix3d supercell;
+  if (!find_mode_supercell(&supercell, str.cell,k,maxvol)) {
+    pmodestr->resize(0);
+    return 0;
+  }
+  pmodestr->resize(2);
+  find_all_atom_in_supercell(&((*pmodestr)(0).atom_pos), &((*pmodestr)(0).atom_type),str.atom_pos,str.atom_type,str.cell,supercell);
+  (*pmodestr)(0).cell=supercell;
+  Array<Array<Real> > disp(2);
+  disp(0).resize((*pmodestr)(0).atom_pos.get_size()*3);
+  disp(1).resize((*pmodestr)(0).atom_pos.get_size()*3);
+  rMatrix3d invcell=!(str.cell);
+  for (int at=0; at<(*pmodestr)(0).atom_pos.get_size(); at++) {
+    Real phase=2.*M_PI*k*((*pmodestr)(0).atom_pos(at));
+    int atincell=which_atom(str.atom_pos,(*pmodestr)(0).atom_pos(at),invcell);
+    for (int i=0; i<3; i++) {
+      int j=3*atincell+i;
+      Complex d=eigvect(j)*Complex(cos(phase),sin(phase));
+      disp(0)(j)=real(d);
+      disp(1)(j)=imag(d);
+    }
+  }
+  (*pmodestr)(1)=(*pmodestr)(0);
+  for (int c=0; c<2; c++) {
+    Real m=MAX(max(disp(c)),-min(disp(c)));
+    if (m>0) {
+      product(&disp(c),disp(c),disp_mag/m);
+    }
+    for (int at=0; at<(*pmodestr)(c).atom_pos.get_size(); at++) {
+      for (int i=0; i<3; i++) {
+	(*pmodestr)(c).atom_pos(at)(i)+=disp(c)(3*at+i);
+      }
+    }
+  }
+  return 1;
+}
+
+extern char *helpstring;
+
+int main(int argc, char *argv[]) {
+  char *stridealfilename="str.out";
+  char *strrelaxfilename="str_relax.out";
+  Real enclosed_radius=0.;
+  Real enclosed_radius_1nn=0.;
+  Real radius=0.;
+  Real radius_1nn=0.;
+  Real displ_mag=0.2;
+  Real max_strain=0.01;
+  int do_volume_expansion=0;
+  int norerelax=0;
+  int redun=0;
+  int noredun=0;
+  int nb_vol=2;
+  int donullpert=0;
+  int fitfc=0;
+  char *strainfilename="";
+  char *massfilename="";
+  Real T0=0.;
+  Real T1=2000.;
+  Real dT=100.;
+  Real kppra=1000;
+  iVector3d kpts(0,0,0);
+  rVector3d kshift(0.5,0.5,0.5);
+  int kshift0=0;
+  char *kdispfile="";
+  Real hplanck=6.6260755e-34/1.60217733e-19;  // h in eV s (not h bar);
+  Real kboltzman=1.380658e-23/1.60217733e-19; // k_B in eV/K;
+  Real convfk=1.60217733e-19*1e20; // converts eV/A^2 into J/m^2;
+  Real mass_unit=1.6605402e-27;    // convert a.u. mass into kg;
+  Real press_ang3_to_eV=1e9*1e-30/1.60217733e-19; // convert GPa*Ang^3 to eV;
+  Real robust_len=0.;
+  Real s_robust_len=0.;
+  Real perfewer=1.;
+  Real pressure=0;
+  int freepow=-1;
+  int peratom=0;
+  int projdos=0;
+  int subE0=0;
+  int writematrices=0;
+  int stopafternum=0;
+  int flagfirst=0;
+  int flagneg=0;
+  int forceneg=0;
+  int find_unstable=0;
+  int gen_unstable=0;
+  int gen_negun=0;
+  int max_unstable_vol=64;
+  int simplify_fc=0;
+  int printenergy=0;
+  int dohelp=0;
+  int sigdig=5;
+  int optbin=1000;
+
+  if (file_exists("../Trange.in")) {
+    ifstream tfile("../Trange.in");
+    T0=0;
+    int nT=0;
+    tfile >> T1 >> nT;
+    dT=(T1-T0)/MAX(1,nT-1);
+  }
+
+  AskStruct options[]={
+    {"","FIT Force Constants " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-f","Fit force constants (otherwise, generate pertubations)",BOOLVAL,&fitfc},
+    {"-si","Input file defining the ideal structure (default: str.out)",STRINGVAL,&stridealfilename},
+    {"-sr","Input file defining the relaxed structure (default: str_relax.out)",STRINGVAL,&strrelaxfilename},
+    {"-er","Minimum distance between displaced atoms",REALVAL,&enclosed_radius},
+    {"-ernn","Minimum distance between displaced atoms in multiple of nearest neighbor distance",REALVAL,&enclosed_radius_1nn},
+    {"-fr","Force constant range",REALVAL,&radius},
+    {"-frnn","Force constant range (in multiple of nearest neighbor distance)",REALVAL,&radius_1nn},
+    {"-dr","Displacement of the perturbed atom (default: 0.2)",REALVAL,&displ_mag},
+    {"-ms","Strain of the maximum volume sampled (default: 0.01)",REALVAL,&max_strain},
+    {"-dv","Specified strain above is volumetric",BOOLVAL,&do_volume_expansion},
+    {"-ns","Number of volume sample (default: 2)",INTVAL,&nb_vol},
+    {"-iu","Include Unperturbed structure in generated structures",BOOLVAL,&donullpert},
+    {"-nrr","Do not rerelax structures at each new volume",BOOLVAL,&norerelax},
+    {"-cs","Check for Singular matrix in fit",BOOLVAL,&noredun},
+    {"-ncs","No check for singular matrix in fit (this is the default, option included for backward compatibility)",BOOLVAL,&redun},
+    {"-wm","Write fitting Matrices",BOOLVAL,&writematrices},
+    {"-sf","Extra strain file",STRINGVAL,&strainfilename},
+    {"-m","Input file defining the atomic masses (default: ${atatdir}/data/masses.in)",STRINGVAL,&massfilename},
+    {"-T0","Minimum temperature (default: 0) ",REALVAL,&T0},
+    {"-T1","Maximum temperature (default: 2000)",REALVAL,&T1},
+    {"-dT","Temperature step (default: 100)",REALVAL,&dT},
+    {"-P","Pressure (in GPa, default: 0)",REALVAL,&pressure},
+    {"-kp","Number of k-points per reciprocal atom (default: 1000)",REALVAL,&kppra},
+    {"-kx","k-point mesh (along 1st recip lat. vect.) if <>0 then overrides -kp=...",INTVAL,&kpts(0)},
+    {"-ky","k-point mesh (along 2nd recip lat. vect.)",INTVAL,&kpts(1)},
+    {"-kz","k-point mesh (along 3rd recip lat. vect.)",INTVAL,&kpts(2)},
+    {"-fp","Power of polynomial to fit free energy",INTVAL,&freepow},
+    {"-s0","Use a gamma-centered k-point mesh (default shift: 1/2 1/2 1/2)",BOOLVAL,&kshift0},
+    {"-sx","k-point shift (along 1st recip lat. vect.)",REALVAL,&kshift(0)},
+    {"-sy","k-point shift (along 2nd recip lat. vect.)",REALVAL,&kshift(1)},
+    {"-sz","k-point shift (along 3rd recip lat. vect.)",REALVAL,&kshift(2)},
+    {"-df","Phonon dispersion curve calculation input file.",STRINGVAL,&kdispfile},
+    {"-hp","Planck's constant (default in (eV s))",REALVAL,&hplanck},
+    {"-kb","Boltzman's constant (default in eV/K)",REALVAL,&kboltzman},
+    {"-cfk","Conversion factor for force constants into energy/dist^2 (default: converts eV/A^2 into J/m^2)",REALVAL,&convfk},
+    {"-mu","Mass units (default: converts a.u. mass into kg)",REALVAL,&mass_unit},
+    {"-rl","Robust Length algorithm parameter for soft modes (beta)",REALVAL,&robust_len},
+    {"-rls","Quadratic strain-dependence of robust length for positive strain (beta)",REALVAL,&s_robust_len},
+    {"-cP","Conversion factor from pressure*volume into eV",REALVAL,&press_ang3_to_eV},
+    {"-pa","Output free energy per atom instead of per unit cell",BOOLVAL,&peratom},
+    {"-pe","Print energy in 3rd column of fitfc.out",BOOLVAL,&printenergy},
+    {"-sc","Correction factor if spectator ion are present (default: 1)",REALVAL,&perfewer},
+    {"-me0","Subtract energy at 0K",BOOLVAL,&subE0},
+    {"-no","Print number of atom in supercell only",BOOLVAL,&stopafternum},
+    {"-w1","Flag first perturbation wait1 instead of wait file",BOOLVAL,&flagfirst},
+    {"-w2","Flag negative perturbation directions with wait2 instead of wait file",BOOLVAL,&flagneg},
+    {"-fn","Force continuation of calculations even if unstable",BOOLVAL,&forceneg},
+    {"-fu","Find unstable modes",BOOLVAL,&find_unstable},
+    {"-gu","Generate unstable modes number n",INTVAL,&gen_unstable},
+    {"-gn","Also Generate Negative displacements for mode specified by -gu=...",BOOLVAL,&gen_negun},
+    {"-mau","Maximum number of atom per supercell for unstable mode generation",INTVAL,&max_unstable_vol},
+    {"-sfc","Simplify force constants: 1=streching+bending, 2=symmetric",INTVAL,&simplify_fc},
+    {"-apd","Atom-Projected DOS",BOOLVAL,&projdos},
+    {"-sig","Number of significant digits printed (default: 5)",INTVAL,&sigdig},
+    {"-z","Tolerance for finding symmetry operations (default: 1e-3)",REALVAL,&zero_tolerance},
+    {"-h","Display more help",BOOLVAL,&dohelp}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+  cerr.setf(ios::fixed);
+  cerr.precision(5);
+
+  if (fitfc && file_exists("../Trange.in")) {
+    cerr << "Read Trange.in file." << endl;
+  }
+
+  if ((enclosed_radius==0 && enclosed_radius_1nn==0) && !fitfc) {
+    ERRORQUIT("You need to specify at least the -er (or -ernn) parameter to generate perturbations or the -f option to fit the force constants.");
+  }
+  if (radius==0 && radius_1nn==0 && fitfc) {
+    ERRORQUIT("You need to specify at least the -fr (or -frnn) parameter with the -f option.");
+  }
+  int nT=(int)((T1-T0)/dT)+1;
+
+  if (kshift0) {
+    kshift=rVector3d(0.,0.,0.);
+  }
+
+  rMatrix3d extrastrain;
+  extrastrain.zero();
+  if (strlen(strainfilename)>0) {
+    ifstream strainfile(strainfilename);
+    strainfile >> extrastrain;
+  }
+  Structure str;
+  Array<AutoString> atom_label;
+  rMatrix3d axes;
+  Real r1nn=0.;
+  {
+    Array<Arrayint> site_type_list;
+    ifstream file(stridealfilename);
+    if (!file) ERRORQUIT("Unable to open ideal structure file.");
+    parse_lattice_file(&str.cell, &str.atom_pos, &str.atom_type, &site_type_list, &atom_label, file, &axes);
+    if (fabs(det(str.cell))<zero_tolerance) ERRORQUIT("Lattice vectors are coplanar.");
+    wrap_inside_cell(&str.atom_pos,str.atom_pos,str.cell);
+    fix_atom_type(&str,site_type_list);
+    remove_vacancies(&str,atom_label,"Vac");
+    remove_vacancies(&str,atom_label,"Va");
+    strain_str(&str,str,extrastrain);
+    if (enclosed_radius_1nn>0 || radius_1nn>0) {
+      r1nn=find_1nn_radius(str);
+    }
+    if (enclosed_radius_1nn>0) {
+      enclosed_radius=enclosed_radius_1nn*r1nn;
+    }
+  }
+
+  Structure str_relax;
+  rMatrix3d axes_relax;
+  {
+    ifstream file(strrelaxfilename);
+    if (!file) ERRORQUIT("Unable to open relaxed structure file.");
+    parse_structure_file(&(str_relax.cell), &(str_relax.atom_pos), &(str_relax.atom_type), atom_label, file, &axes_relax);
+    if (fabs(det(str_relax.cell))<zero_tolerance) ERRORQUIT("Lattice vectors are coplanar.");
+    wrap_inside_cell(&str_relax.atom_pos,str_relax.atom_pos,str_relax.cell);
+    reorder_atoms(&str_relax,str);
+  }
+
+  if (!fitfc) {
+    rMatrix3d ideal_supercell;
+    find_smallest_supercell_enclosing_sphere(&ideal_supercell,str.cell,enclosed_radius);
+    cerr << "Number of atoms in supercell: " << (str.atom_pos.get_size()*iround(det(ideal_supercell)/det(str.cell))) << endl;
+    if (stopafternum) {exit(0);}
+    cerr << "Writing volumes..." << endl;
+    for (int iv=0; iv<nb_vol; iv++) {
+      Real strain;
+      if (do_volume_expansion) {
+	strain=pow(1.+max_strain*(Real)iv/(Real)MAX(nb_vol-1,1),1./3.)-1.;
+      }
+      else {
+	strain=max_strain*(Real)iv/(Real)MAX(nb_vol-1,1);
+      }
+      ostrstream volname;
+      if (iv==0) {
+	volname << "vol_0" << '\0';
+      }
+      else {
+	volname << "vol_" << strain*100 << '\0';
+      }
+      mkdir(volname.str(),S_IRWXU | S_IRWXG | S_IRWXO);
+      chdir_robust(volname.str());
+      Structure s_str_relax;
+      stretch_str(&s_str_relax,str_relax,strain);
+      if (!file_exists("str_relax.out")) {
+	cerr << volname.str() << endl;
+	{
+          ofstream file("str.out");
+          write_structure(s_str_relax, atom_label, axes_relax*(1.+strain), file);
+	}
+        if (norerelax) {
+          ofstream file("str_relax.out");
+          write_structure(s_str_relax, atom_label, axes_relax*(1.+strain), file);
+        }
+        else {
+          ofstream waitfile("wait");
+        }
+      }
+      chdir_robust("..");
+    }
+    system("ls vol_*/str_relax.out 2> /dev/null | sed 's+/str_relax.out++g' > vollist.out");
+    {
+      cerr << "Writing perturbations..." << endl;
+      ifstream volfile("vollist.out");
+      int atleastone=0;
+      while (skip_delim(volfile)) {
+	atleastone=1;
+        AutoString dirname;
+        get_string(&dirname,volfile);
+        chdir_robust(dirname);
+	cerr << dirname << endl;
+        Structure s_str_relax;
+        ifstream file("str_relax.out");
+	rMatrix3d rel_axes;
+        parse_structure_file(&(s_str_relax.cell), &(s_str_relax.atom_pos), &(s_str_relax.atom_type), atom_label, file, &rel_axes);
+        wrap_inside_cell(&s_str_relax.atom_pos,s_str_relax.atom_pos,s_str_relax.cell);
+        reorder_atoms(&s_str_relax,str_relax);
+        SpaceGroup spacegroup;
+        spacegroup.cell=s_str_relax.cell;
+        find_spacegroup(&spacegroup.point_op,&spacegroup.trans,s_str_relax.cell,s_str_relax.atom_pos,s_str_relax.atom_type);
+        Array<int> pert_atom;
+        Array<rVector3d> pert_direction;
+        Array<int> do_minus;
+        find_pertubations(&pert_atom, &pert_direction, &do_minus,s_str_relax,spacegroup);
+	int firstpert=1;
+        for (int p=0; p<pert_atom.get_size()+donullpert; p++) {
+	  int maxm=1;
+	  if (p<pert_atom.get_size()) {
+	    maxm=(1-2*do_minus(p));
+	  }
+          for (int m=1; m>=maxm; m-=2) {
+	    ostrstream pertname;
+	    if (p<pert_atom.get_size()) {
+	      pertname << "p" << (m==-1 ? '-' : '+' ) << displ_mag << "_" << enclosed_radius << "_" << p << '\0';
+	    }
+	    else {
+	      pertname << "p+0" << "_" << enclosed_radius << "_0" << '\0';
+	    }
+            mkdir(pertname.str(),S_IRWXU | S_IRWXG | S_IRWXO);
+            chdir_robust(pertname.str());
+	    if (!file_exists("str.out")) {
+              cerr << " " << pertname.str() << endl;
+	      Structure unpert_str;
+	      rMatrix3d supercell=(s_str_relax.cell)*((!str.cell)*ideal_supercell);
+	      rVector3d zerovect(0.,0.,0.);
+	      calc_pert_str(&unpert_str,supercell,s_str_relax,zerovect,zerovect,0);
+	      {
+		ofstream unpertstrfile("str_unpert.out");
+		unpertstrfile.setf(ios::fixed);
+		unpertstrfile.precision(sigdig);
+		write_structure(unpert_str, atom_label, rel_axes, unpertstrfile);
+	      }
+	      
+	      Structure ideal_str;
+	      calc_pert_str(&ideal_str,ideal_supercell,str,zerovect,zerovect,0.);
+	      {
+		ofstream idealstrfile("str_ideal.out");
+		idealstrfile.setf(ios::fixed);
+		idealstrfile.precision(sigdig);
+		write_structure(ideal_str, atom_label, axes, idealstrfile);
+	      }
+	      
+	      Structure pert_str;
+	      if (p<pert_atom.get_size()) {
+		calc_pert_str(&pert_str,supercell,s_str_relax,s_str_relax.atom_pos(pert_atom(p)),(Real)m*displ_mag*pert_direction(p),0);
+	      }
+	      else {
+		pert_str=unpert_str;
+	      }
+	      {
+		ofstream pertstrfile("str.out");
+		pertstrfile.setf(ios::fixed);
+		pertstrfile.precision(sigdig);
+		write_structure(pert_str, atom_label, rel_axes, pertstrfile);
+	      }
+	      if (m==-1 && flagneg) {
+		ofstream waitfile("wait2");
+	      }
+	      else {
+		if (flagfirst && firstpert) {
+		  ofstream waitfile("wait1");
+		  firstpert=0;
+		}
+		else {
+		  ofstream waitfile("wait");
+		}
+	      }
+	    }
+            chdir_robust("..");
+          }
+        }        
+        chdir_robust("..");
+      }
+      if (!atleastone) {
+	cerr << "Next, you need to relax the structures output in the vol_* subdirectories" << endl
+	     << "  and rerun fitfc with the same command-line options." << endl;
+	cerr << "Exception: If the initial structure was already relaxed and either" << endl
+	     << "  (i) you are performing harmonic calculations or" << endl
+	     << "  (ii) there are no cell-internal degrees of freedom, rerun fitfc with the -nrr option added." << endl;
+      }
+    }
+    unlink("vollist.out");
+  }
+  else { // fit forcek instead of generate pert;
+    Array<Real> masses;
+    read_mass_file(&masses,massfilename,str_relax,atom_label);
+
+    LinkedList<Real> s_elist;
+    LinkedList<Real> s_flist;
+    LinkedList<Real> energy_list;
+    LinkedList<Array<Real> > fvib_list;
+    cerr << "Reading..." << endl;
+    system("ls vol_*/str_relax.out 2> /dev/null | sed 's+/str_relax.out++g' > vollist.out");
+    {
+      ifstream volfile("vollist.out");
+      while (skip_delim(volfile)) {
+        AutoString volname;
+        get_string(&volname,volfile);
+	cerr << volname << endl;
+        chdir_robust(volname);
+        ofstream logfile("fitfc.log");
+	//        logfile.setf(ios::fixed | ios::showpos);
+        logfile.setf(ios::fixed);
+        logfile.precision(sigdig);
+        Structure s_str_relax;
+        ifstream file("str_relax.out");
+	rMatrix3d rel_axes;
+        parse_structure_file(&(s_str_relax.cell), &(s_str_relax.atom_pos), &(s_str_relax.atom_type), atom_label, file, &rel_axes);
+        wrap_inside_cell(&s_str_relax.atom_pos,s_str_relax.atom_pos,s_str_relax.cell);
+        reorder_atoms(&s_str_relax,str_relax);
+	
+	Real strain=pow(det(s_str_relax.cell)/det(str_relax.cell),1./3.)-1.;
+	if (file_exists("energy")) {
+	  s_elist << new Real(strain);
+          ifstream energyfile("energy");
+          Real e=MAXFLOAT;
+          energyfile >> e;
+	  if (e==MAXFLOAT) {ERRORQUIT("Unable to read energy file.");}
+          e=e/(Real)(str.atom_pos.get_size())*(Real)(peratom ? 1:str_relax.atom_type.get_size())*perfewer;
+          energy_list << new Real(e);
+        }
+        SpaceGroup spacegroup;
+        spacegroup.cell=s_str_relax.cell;
+        find_spacegroup(&spacegroup.point_op,&spacegroup.trans,s_str_relax.cell,s_str_relax.atom_pos,s_str_relax.atom_type);
+        LinkedList<SpringGeneral> fc_list;
+	if (radius_1nn>0) {
+	  radius=radius_1nn*r1nn;
+	}
+        find_distinct_forcek(&fc_list,radius,str,s_str_relax,spacegroup);
+
+        LinkedList<Structure> pert_str_list;
+        LinkedList<Structure> unpert_str_list;
+        LinkedList<Array<Real> > forcevector_list;
+        int nb_row=0;
+        system("ls p*/force.out 2> /dev/null | sed 's+/force.out++g' > pertlist.out");
+        ifstream pertfile("pertlist.out");
+        while (skip_delim(pertfile)) {
+          AutoString dirname;
+          get_string(&dirname,pertfile);
+	  cerr << " " << dirname << endl;
+          chdir_robust(dirname);
+          Structure *punpert_str=new Structure;
+          {
+            ifstream file("str_unpert.out");
+            if (!file) {
+              cerr << "Unable to open str_unpert.out in directory " << volname << "/" << dirname << endl;
+              ERRORQUIT("Aborting");
+            }
+            parse_structure_file(&(punpert_str->cell),&(punpert_str->atom_pos),&(punpert_str->atom_type),atom_label,file);
+            if (punpert_str->atom_pos.get_size()==0) {ERRORQUIT("Unable to read str_unpert.out");}
+            unpert_str_list << punpert_str;
+          }
+          Array<int> copyfrom;
+          Array<iVector3d> cellshift;
+          Structure *ppert_str=new Structure;
+          {
+            ifstream file("str_relax.out");
+            if (!file) {
+              cerr << "Unable to open str_relax.out in directory " << volname << "/" << dirname << endl;
+              ERRORQUIT("Aborting");
+            }
+            parse_structure_file(&(ppert_str->cell),&(ppert_str->atom_pos),&(ppert_str->atom_type),atom_label,file);
+            if (ppert_str->atom_pos.get_size()==0) {ERRORQUIT("Unable to read str_relax.out");}
+            reorder_atoms(ppert_str,*punpert_str,&copyfrom,&cellshift);
+	    // write_structure(*ppert_str,atom_label, axes, cerr, 0);
+            pert_str_list << ppert_str;
+	  }
+	  {
+	    ifstream forcefile("force.out");
+	    if (!forcefile) {
+	      cerr << "Unable to open force.out in directory " << volname << "/" << dirname << endl;
+	      ERRORQUIT("Aborting");
+	    }
+	    Array<Real> *pforce=new Array<Real>;
+	    read_force_vector(pforce,forcefile,copyfrom);
+	    forcevector_list << pforce;
+	    nb_row+=pforce->get_size();
+	    Real dE=calc_diff_energy(*punpert_str,*ppert_str,*pforce);
+	    if (dE<0) {
+	      cerr << "Warning: " << dirname << " is an unstable mode." << endl;
+	    }
+	    logfile << dirname << " dE= " << dE << endl;
+	  }
+	  chdir_robust("..");
+        }
+        unlink("pertlist.out");
+	if (nb_row>0) {
+	  s_flist << new Real(strain);
+	  int nb_col=0;
+	  LinkedListIterator<SpringGeneral> i_s(fc_list);
+	  for (;i_s; i_s++) {
+	    nb_col+=i_s->fc_list.get_size();
+	  }
+
+	  Array2d<Real> big_eqnmat(nb_row,nb_col);
+	  Array<Real> big_force(nb_row);
+	  LinkedListIterator<Structure> i_pert_str(pert_str_list);
+	  LinkedListIterator<Structure> i_unpert_str(unpert_str_list);
+	  LinkedListIterator<Array<Real> > i_forcevector(forcevector_list);
+	  cerr << "Generating Fitting matrices" << endl;
+	  for (int r=0; i_pert_str; i_pert_str++, i_unpert_str++, i_forcevector++) {
+	    cerr << " " << (r+1) << "/" << nb_row << endl;
+	    Array<Array<Real> > eqn;
+	    calc_equation_matrix(&eqn,*i_unpert_str,*i_pert_str,fc_list,spacegroup);
+	    for (int i=0; i<i_forcevector->get_size(); i++) {
+	      big_force(r)=(*i_forcevector)(i);
+	      for (int j=0; j<nb_col; j++) {
+		big_eqnmat(r,j)=eqn(i)(j);
+	      }
+	      r++;
+	    }
+	  }
+	  if (writematrices) {
+	    cerr << "Writing matrix" << endl;
+	    logfile << "Equation Matrix" << endl;
+	    logfile << big_eqnmat << endl;
+	    logfile << endl;
+	  }
+
+	  Array<Real> beta;
+	  Array<Real> w;
+	  cerr << "Performing least square fit..." << endl;
+	  cerr << "Problem size= " << nb_row << " x " << nb_col << endl;
+	  calc_ols(&beta,big_eqnmat,big_force,w,noredun);
+	  cerr << "Done" << endl;
+
+	  Array<Real> force_hat;
+	  product(&force_hat,big_eqnmat,beta);
+	  
+	  logfile << "actual force   predicted force   difference" << endl;
+	  for (int i=0; i<big_force.get_size(); i++) {
+	    logfile << big_force(i) << " " << force_hat(i) << " " << (big_force(i)-force_hat(i)) << endl;
+	  }
+	  logfile << "end" << endl;
+	  
+	  {
+	    ofstream file("fc.out");
+	    //	    file.setf(ios::fixed | ios::showpos);
+	    file.setf(ios::fixed);
+	    file.precision(sigdig);
+	    print_fc(file,fc_list,beta,s_str_relax,atom_label,rel_axes);
+	  }
+	  
+	  cerr << "Creating Force constants..." << endl;
+	  LinkedList<PairSpring> pairspring;
+	  make_forcek(&pairspring,s_str_relax,fc_list,beta,spacegroup,simplify_fc);
+	  cerr << "Done" << endl;
+
+	  cerr << "Performing normal modes calculations" << endl;
+	  if (strlen(kdispfile)>0) {
+	    chdir_robust("..");
+	    ifstream infile(kdispfile);
+	    if (!infile) {
+	      ERRORQUIT("Unable to open dispersion curve calculation input file.");
+	    }
+	    chdir_robust(volname);
+	    // rMatrix3d recip=(!(~((s_str_relax.cell)*(!str.cell)*rel_axes)));
+	    rMatrix3d recip=(!(~((s_str_relax.cell)*(!str.cell)*axes)));
+	    // rMatrix3d recip=!(~(rel_axes));
+	    ofstream outffile("eigenfreq.out");
+	    ofstream outvfile("eigenvect.out");
+	    while (skip_delim(infile)) {
+	      int nbpts;
+	      rVector3d k1,k2;
+	      infile >> nbpts >> k1 >> k2;
+	      k1=recip*k1;
+	      k2=recip*k2;
+	      LinkedList<Array<Real> > freq;
+	      LinkedList<Array2d<Complex> > eigvect;
+	      calc_dispersion_curve(&freq,&eigvect, k1,k2,nbpts,pairspring,masses,convfk/mass_unit);
+	      LinkedListIterator<Array<Real> > i_freq(freq);
+	      LinkedListIterator<Array2d<Complex> > i_eigvect(eigvect);
+	      for (; i_freq; i_freq++, i_eigvect++) {
+		for (int i=0; i<i_freq->get_size(); i++) {
+		  outffile << (*i_freq)(i) << '\t';
+		}
+		outffile << endl;
+		outvfile << (*i_eigvect);
+	      }
+	    }
+	  }
+
+	  iVector3d kmesh;
+	  if (kpts(0)==0) {
+	    calc_k_mesh(&kmesh,str.cell,kppra/(Real)(str.atom_pos.get_size()));
+	  }
+	  else {
+	    kmesh=kpts;
+	  }
+	  cerr << "kmesh= " << kmesh << endl;
+	  rMatrix3d rec_lat=!(~(s_str_relax.cell));
+	  rMatrix3d kcell;
+	  for (int i=0; i<3; i++) {
+	    kcell.set_column(i,rec_lat.get_column(i)/(Real)kmesh(i));
+	  }
+
+
+
+	  if (find_unstable) {
+	    ofstream modefile("unstable.out");
+	    int line=0;
+	    MultiDimIterator<iVector3d> ik(kmesh);
+	    for (; ik; ik++) {
+	      rVector3d k=kcell*(kshift+to_real(ik));
+	      k=flip_into_brillouin_1(k,rec_lat);
+	      Array<Real> freq;
+	      Array2d<Complex> eigvects;
+	      calc_normal_modes(&freq,&eigvects, k,pairspring,masses,convfk/mass_unit);
+	      for (int i=0; i<freq.get_size(); i++) {
+		line++;
+		if (freq(i)<0) {
+		  Array<Complex> eigvect;
+		  extract_column(&eigvect,eigvects,i);
+		  Real maxvol=fabs(det(s_str_relax.cell))*(Real)max_unstable_vol/(Real)(s_str_relax.atom_pos.get_size());
+		  rMatrix3d supercell;
+		  if (find_mode_supercell(&supercell, s_str_relax.cell,k,maxvol)) {
+		    int nb_atom=iround((Real)(s_str_relax.atom_pos.get_size())*fabs(det(supercell)/det(s_str_relax.cell)));
+		    modefile << "u " << line << " " << nb_atom << " " << (iVector3d &)ik << " " << i << " " << freq(i) << " " << eigvect << endl;
+		  }
+		  else {
+		    modefile << "u " << line << " " << "too_large" << " " << (iVector3d &)ik << " " << i << " " << freq(i) << " " << eigvect << endl;
+		  }
+		}
+	      }
+	    }
+	  }
+	  else if (gen_unstable) {
+	    int line=0;
+	    int nbbr=str.atom_pos.get_size()*3;
+	    MultiDimIterator<iVector3d> ik(kmesh);
+	    for (; ik; ik++) {
+	      if (line<abs(gen_unstable) && abs(gen_unstable)<=line+nbbr) {
+		rVector3d k=kcell*(kshift+to_real(ik));
+		k=flip_into_brillouin_1(k,rec_lat);
+		Array<Real> freq;
+		Array2d<Complex> eigvects;
+		calc_normal_modes(&freq,&eigvects, k,pairspring,masses,convfk/mass_unit);
+		for (int i=0; i<freq.get_size(); i++) {
+		  line++;
+		  if (line==abs(gen_unstable)) {
+		    for (int disp_sgn=1; disp_sgn>=(gen_negun ? -1 : (donullpert ? 0 : 1)); disp_sgn-=(2-donullpert)) {
+		      Real cur_displ=displ_mag*(Real)disp_sgn;
+		      Array<Complex> eigvect;
+		      extract_column(&eigvect,eigvects,i);
+		      Real maxvol=fabs(det(s_str_relax.cell))*(Real)max_unstable_vol/(Real)(s_str_relax.atom_pos.get_size());
+		      ostrstream dirname;
+		      if (kpts(0)==0) {
+			dirname << "p_uns_" << cur_displ << "_" << kppra << "_" << gen_unstable << '\0';
+		      }
+		      else {
+			dirname << "p_uns_" << cur_displ << "_" << kpts(0) << "_" << kpts(1) << "_" << kpts(2) << "_" << gen_unstable << '\0';
+		      }
+		      mkdir(dirname.str(),S_IRWXU | S_IRWXG | S_IRWXO);
+		      chdir_robust(dirname.str());
+		      
+		      Array<Structure> pertstr(2);
+		      generate_mode(&pertstr, s_str_relax,k,eigvect,maxvol,cur_displ);
+		      if (pertstr.get_size()==0) {ERRORQUIT("Unit cell for this mode is too large. Increase -mau=...");}
+		      {
+			ofstream pertstrfile("str.out");
+			pertstrfile.setf(ios::fixed);
+			pertstrfile.precision(sigdig);
+			write_structure(pertstr((gen_unstable>0 ? 0 : 1)), atom_label, rel_axes, pertstrfile);
+		      }
+		      Array<Structure> unpertstr(2);
+		      generate_mode(&unpertstr, s_str_relax,k,eigvect,maxvol,0.);
+		      {
+			ofstream unpertstrfile("str_unpert.out");
+			unpertstrfile.setf(ios::fixed);
+			unpertstrfile.precision(sigdig);
+			write_structure(unpertstr(0), atom_label, rel_axes, unpertstrfile);
+		      }
+		      
+		      ofstream waitfile("wait");
+		      chdir_robust("..");
+		    }
+		  }
+		}
+	      }
+	      else {
+		line+=nbbr;
+	      }
+	    }
+	  }
+	  else if (projdos) {
+	    LinkedList<Real> freqs;
+	    LinkedList<Array<Real> > weights;
+	    MultiDimIterator<iVector3d> ik(kmesh);
+	    logfile << "Phonon frequencies/modes/weights:" << endl;
+	    for (; ik; ik++) {
+	      rVector3d k=kcell*(kshift+to_real(ik));
+	      Array<Real> freq;
+	      Array2d<Complex> eigvects;
+	      calc_normal_modes(&freq,&eigvects, k,pairspring,masses,convfk/mass_unit);
+	      logfile << freq << endl;
+	      logfile << eigvects << endl;
+	      for (int m=0; m<freq.get_size(); m++) {
+		freqs << new Real(freq(m));
+		Array<Complex> eigvect;
+		extract_column(&eigvect,eigvects,m);
+		Array<Real> weight(str.atom_type.get_size());
+		Real s=0;
+		for (int at=0; at<str.atom_type.get_size(); at++) {
+		  weight(at)=sqr(abs(eigvect(3*at+0)))+sqr(abs(eigvect(3*at+1)))+sqr(abs(eigvect(3*at+2)));
+		  s+=weight(at);
+		}
+		product(&weight,weight,3./(s*(Real)(str.atom_pos.get_size())));
+		logfile << weight << endl;
+		weights << new Array<Real>(weight);
+	      }
+	    }
+	    logfile << "end" << endl << endl;
+	    Real xmin,xmax;
+	    Array<Array<Real> > pvdos(str.atom_type.get_size());
+	    for (int at=0; at<str.atom_type.get_size(); at++) {
+	      Array<Real> freqa;
+	      LinkedList_to_Array(&freqa,freqs);
+	      Array<Real> weighta(freqa.get_size());
+	      LinkedListIterator<Array<Real> > it(weights);
+	      for (int i=0; it; i++,it++) {
+		weighta(i)=(*it)(at);
+	      }
+	      smooth_density(&xmin,&xmax,&(pvdos(at)),freqa,weighta);
+	    }
+	    Real df=(xmax-xmin)/(Real)(pvdos(0).get_size()-1);
+	    Real w=(1./(kmesh(0)*kmesh(1)*kmesh(2)))*(Real)(peratom ? 1:str_relax.atom_type.get_size())*perfewer;
+	    {
+	      ofstream vdosfile("pvdos.out");
+	      for (int i=0; i<pvdos(0).get_size(); i++) {
+		vdosfile << xmin+df*(Real)i;
+		for (int at=0; at<str.atom_type.get_size(); at++) {
+		  vdosfile << "\t" << w*pvdos(at)(i);
+		}
+		vdosfile << endl;
+	      }
+	    }
+	  }
+	  else {
+	    LinkedList<Real> freq,weight;
+	    if (!list_phonon_freq(&freq, &weight, kmesh, kshift, pairspring, s_str_relax.cell,masses,convfk/mass_unit)) {
+	      cerr << "Unstable modes found." << endl;
+	      if (!forceneg && robust_len==0.) {
+		ERRORQUIT("Aborting.");
+	      }
+	    }
+	  
+	    LinkedListIterator<Real> ifreq(freq);
+	    logfile << "Phonon frequencies:" << endl;
+	    for ( ; ifreq; ifreq++) {
+	      logfile << *ifreq << endl;
+	    }
+	    logfile << "end" << endl << endl;
+	    {
+	      ofstream vdosfile("vdos.out");
+	      Array<Real> freqa;
+	      LinkedList_to_Array(&freqa,freq);
+	      Real xmin,xmax;
+	      Array<Real> vdos;
+	      smooth_density(&xmin,&xmax,&vdos,freqa);
+	      Real df=(xmax-xmin)/(Real)(vdos.get_size()-1);
+	      LinkedListIterator<Real> iw(weight);
+	      Real w=(*iw)*(Real)(peratom ? 1:str_relax.atom_type.get_size())*perfewer;
+	      for (int i=0; i<vdos.get_size(); i++) {
+		vdosfile << xmin+df*(Real)i << "\t" << w*vdos(i) << endl;
+	      }
+	      vdosfile << endl;
+	    }
+	    {
+	      ofstream file("svib_ht");
+	      file << calc_vib_entropy(freq,weight)*(Real)(peratom ? 1:str_relax.atom_type.get_size())*perfewer << endl;
+	    }
+	    Array<Real> fvib(nT);
+	    {
+	      Real energy=MAXFLOAT;
+	      if (file_exists("energy")) {
+		ifstream energyfile("energy");
+		energyfile >> energy;
+	      }
+	      if (energy==MAXFLOAT) {
+		cerr << "Warning: Unable to read energy file. Assuming static energy is 0." << endl;
+		energy=0.;
+	      }
+	      energy=energy/(Real)(str_relax.atom_pos.get_size()) *(Real)(peratom ? 1:str_relax.atom_type.get_size())*perfewer;
+	      ofstream file("fvib");
+	      for (int it=0; it<nT; it++) {
+		Real T=T0+(Real)it*dT;
+		if (robust_len>0) {
+		  Real geomass=1.;
+		  for (int at=0; at<masses.get_size(); at++) {geomass*=masses(at);}
+		  geomass=mass_unit*pow(geomass,1./(Real)(masses.get_size()));
+		  Real L=pow(det(s_str_relax.cell)/(Real)(s_str_relax.atom_type.get_size())*exp(1.),1./3.)*sqrt(geomass/convfk)/2.;
+		  Real s=pow(det(s_str_relax.cell)/det(str_relax.cell),1./3.)-1.;
+		  fvib(it)=calc_vib_free_energy_robust(freq,weight,kboltzman*T,hplanck,(robust_len+(s>0. ? s*s*s_robust_len : 0.))*L);
+		  // fvib(it)=calc_vib_free_energy_robust(freq,weight,kboltzman*T,hplanck,(robust_len+s*s_robust_len)*L);
+		}
+		else {
+		  fvib(it)=calc_vib_free_energy(freq,weight,kboltzman*T,hplanck);
+		}
+                fvib(it)+=pressure*det(s_str_relax.cell)/(Real)(str_relax.atom_type.get_size())*press_ang3_to_eV;
+		fvib(it)*=(Real)(peratom ? 1:str_relax.atom_type.get_size())*perfewer;
+		file << (subE0 ? 0 : energy)+fvib(it) << endl;;
+	      }
+	    }
+	    fvib_list << new Array<Real>(fvib);
+	  }
+	}
+	chdir_robust("..");
+      }
+    }
+    unlink("vollist.out");
+    if (strlen(kdispfile)==0 && gen_unstable==0 && find_unstable==0 && !projdos) {
+      ofstream outfile("fitfc.out");
+      ofstream fvibfile("fvib");
+      Array<Real> energy_a;
+      Array<Array<Real> > fvib_a;
+      Array<Real> s_e_a;
+      Array<Real> s_f_a;
+      LinkedList_to_Array(&energy_a,energy_list);
+      LinkedList_to_Array(&fvib_a,fvib_list);
+      LinkedList_to_Array(&s_e_a,s_elist);
+      LinkedList_to_Array(&s_f_a,s_flist);
+      if (fvib_a.get_size()==0) {
+	ERRORQUIT("No vol_*/p*/force.out files found or no vol_*/str_relax.out files found.");
+      }
+      if (s_e_a.get_size()==0) {
+	cerr << "Warning: no vol_*/energy file found. Consequently, T=0 static energy will not be added to output free energies." << endl;
+	s_e_a.resize(1);
+	energy_a.resize(1);
+	s_e_a(0)=0.;
+	energy_a(0)=0.;
+      }
+      Real smin=MIN(min(s_e_a),min(s_f_a));
+      Real smax=MAX(max(s_e_a),max(s_f_a));
+      Array<Real> eos;
+      if (!file_exists("user_eos.in")) {
+	fit_eos(&eos,s_e_a,energy_a,4);
+      }
+      else {
+	ifstream eosfile("user_eos.in");
+	LinkedList<Real> epoly;
+	smin=0;
+	eosfile >> smax;
+	while (skip_delim(eosfile)) {
+	  Real c;
+	  eosfile >> c;
+	  // c=c/(Real)(str.atom_pos.get_size())*(Real)(peratom ? 1:str_relax.atom_type.get_size())*perfewer;
+	  epoly << new Real(c);
+	}
+	LinkedList_to_Array(&eos,epoly);
+      }
+
+      {
+	ofstream eosfile("eos0.out");
+	for (int j=0; j<energy_a.get_size(); j++ ) {
+	  eosfile << s_e_a(j) << " " << energy_a(j) << endl;
+	}
+	ofstream eosgnufile("eos0.gnu");
+	eosgnufile << "plot 'eos0.out',";
+	for (int j=0; j<eos.get_size(); j++) {
+	  if (j!=0) {eosgnufile << "+";}
+	  eosgnufile << eos(j) << "*x**(" << j << ")";
+	}
+	eosgnufile << endl;
+	eosgnufile << "pause -1" << endl;
+      }
+
+      Real E0=find_local_minimum_poly(NULL,eos,smin,smax,optbin);
+      Array<Real> f_vs_T(nT);
+      ofstream tfvibfile("tfvib.gnu");
+      ofstream tfvibdatafile("tfvib.out");
+      ofstream teosfile("teos.gnu");
+
+      int bestp;
+      if (freepow!=-1) {bestp=freepow;}
+      else {
+	Array<int> count_p(s_f_a.get_size());
+	zero_array(&count_p);
+	for (int it=0; it<nT; it++) {
+	  Array<Real> f_vs_s(s_f_a.get_size());
+	  for (int iv=0; iv<s_f_a.get_size(); iv++) {
+	    f_vs_s(iv)=fvib_a(iv)(it);
+	  }
+	  Array<Real> eos_vib;
+	  int best_p=-1;
+	  if (s_f_a.get_size()<=2) {best_p=s_f_a.get_size()-1;}
+	  fit_best_poly(&eos_vib, s_f_a, f_vs_s, &best_p, s_f_a.get_size()-1);
+	  count_p(best_p)++;
+	}
+	bestp=index_max(count_p);
+      }
+
+      for (int it=0; it<nT; it++) {
+	Real T=(T0+(Real)it*dT);
+        Array<Real> f_vs_s(s_f_a.get_size());
+        for (int iv=0; iv<s_f_a.get_size(); iv++) {
+          f_vs_s(iv)=fvib_a(iv)(it);
+	  tfvibdatafile << T << " " << s_f_a(iv) << " " << f_vs_s(iv) << endl;
+        }
+/*
+	Array2d<Real> ps;
+	make_pow_mat(&ps,s_f_a,s_f_a.get_size()-1);
+	Array<Real> eos_vib;
+	calc_ols(&eos_vib,ps,f_vs_s);
+*/
+        Array<Real> eos_vib;
+	//        int bestp=-1;
+	//	if (s_f_a.get_size()<=2) {bestp=s_f_a.get_size()-1;}
+	fit_best_poly(&eos_vib, s_f_a, f_vs_s, &bestp, s_f_a.get_size()-1);
+
+	tfvibfile << "plot [" << smin << ":" << smax << "] 'tfvib.out' u ($2):(($1==" << T << " ? $3 : 1./0.)), ";
+	for (int j=0; j<eos_vib.get_size(); j++) {
+	  if (j!=0) {tfvibfile << "+";}
+	  tfvibfile << eos_vib(j) << "*x**(" << j << ")";
+	}
+	tfvibfile << endl;
+	tfvibfile << "pause -1" << endl;
+
+	Array<Real> poly;
+	add_poly(&poly,eos,eos_vib);
+	teosfile << "plot [" << smin << ":" << smax << "]";
+	for (int j=0; j<poly.get_size(); j++) {
+	  if (j!=0) {teosfile << "+";}
+	  teosfile << poly(j) << "*x**(" << j << ")";
+	}
+	teosfile << endl;
+	teosfile << "pause -1" << endl;
+        Real pos=0;
+        f_vs_T(it)=find_local_minimum_poly(&pos,poly,smin,smax,optbin);
+	Real E=eval_poly(eos,pos);
+	if (subE0) {f_vs_T(it)-=E0; E-=E0;}
+        outfile << (T0+(Real)it*dT) << " " << f_vs_T(it);
+	if (printenergy) {outfile << " " << E;}
+	outfile << " " << pos << endl;
+        fvibfile << f_vs_T(it) << endl;
+      }
+      {
+	ofstream sfile("svib");
+	sfile << 0. << endl;
+        for (int it=1; it<nT-1; it++) {
+	  sfile << -(f_vs_T(it+1)-f_vs_T(it-1))/(2*dT) << endl;
+	}
+	sfile << -(f_vs_T(nT-1)-f_vs_T(nT-2))/dT << endl;
+      }
+    }
+  }
+}
diff --git a/src/fitfchelp.hlp b/src/fitfchelp.hlp
new file mode 100644
index 0000000..a07fad0
--- /dev/null
+++ b/src/fitfchelp.hlp
@@ -0,0 +1,185 @@
+Calculates vibrational properties by fitting a spring model to
+reaction forces resulting from imposed atomic displacements.
+
+The examples below are given assuming that one uses the vasp code,
+although other ab initio codes would work as well.
+
+The calculations proceed as follows: 
+
+1) You first need to fully relax the structure of interest.  The code
+   expects the relaxed geometry in the file str_relax.out. It also
+   expects a str.out file containing the unrelaxed geometry (which may be
+   the same as the relaxed geometry, if you wish). The unrelaxed geometry
+   will be used to determine the neighbor shells and measure distances
+   between atoms.  Typically the user would specify the str.out file,
+   then obtain the str_relax.out file by runing an ab initio code with a
+   command of the form
+       runstruct_vasp 
+   (making sure the vasp.wrap file indicates that all degrees of freedom
+   must be relaxed).
+
+2) Generation of the pertubations.
+2a) A typical command line is as follows:
+    fitfc -er=11.5 -ns=3 -ms=0.02 -dr=0.1
+-er specifies how far apart the periodic images of the displaced atom must be.
+    The code then finds the size of the supercell satisfying this constraint.
+    Distances are measured according to the atomic positions given in str.out
+    and in the same units.
+-ns specifies the number of different strain at which phonon calculations
+    will be performed.
+    (-ns=1 implies a purely harmonic model, the default while values greater
+    than 1 will invoke a quasiharmonic model)
+-ms specifies the maximum strain (0.02 signifies a 2% elongation along
+    every direction).
+-dr the magnitude of the displacement of the perturbed atom.
+The above command writes out a series of subdirectories vol_*, one for
+each level of strain.
+If the structure has cubic symmetry or if you are willing to assume that
+thermal expansion is isotropic or if you only which to use the harmonic
+approximation, the fitfc command should be invoked with the -nrr option
+(do Not ReRelax) and you can now skip to step 3).
+
+2b) Each volume subdirectory now contains a str.out file which is
+    stretched version of the main str_relax.out file provided.
+    You then need to run the ab initio code to rerelax the geometry at
+    the various levels of imposed strain and obtain the energy as a
+    function of strain. Typically, this is acheived by typing:
+      pollmach runstruct_vasp &
+    (make sure that the vasp.wrap file is modified so that all degrees
+    of freedom except volume are allowed to relax.)
+    After this command each subdirectory will contain an energy and
+    a str_relax.out file.
+    Type
+      touch stoppoll
+    after all energies have been calculated.
+    The runstruct_vasp command can also be executed manually in each
+    subdirectory or as follows:
+       foreachfile wait runstruct_vasp \\; rm wait
+
+2c) Now you need to reinvoke fitfc to generate perturbations of the
+    atomic position for each level of strain.
+      fitfc -er=11.5 -ns=3 -ms=0.02 -dr=0.1
+    This is exactly the same commmand as before but the code notices
+    the presence on the new files and can proceed further.
+
+3) At this point the files generated are arranged as follows.
+   At the top level, there is one subdirectory per level of strain
+   (vol_*, where * is the strain in percent), and in each
+   subdirectory, there are a number of subsubdirectories,
+   each containing a different perturbation. The pertubation
+   names have the form p<+/-><dr>_<er>_<index>, where
+   <pertmag> is the number given by the -dr option,
+   <er> by the -er option and <index> is a number used to distinguish 
+   between different pertubations. Two perturbations that differ only
+   by their signs are sometimes generated and are distinguished
+   by a + or - prefix.
+   If you want to ensure that the third-order force constants
+   cancel out exactly in the fit, you need to consider both 
+   perturbations.
+   Otherwise, only the 'positive' perturbation will be sufficient.
+   Note that whenever the third-order terms cancel out by
+   symmetry, only the 'positive' perturbation will be generated.
+
+   You then need to use the ab initio code to calculate reaction
+   forces for each perturbation.
+   This will typically be accomplished by typing
+     pollmach runstruct_vasp &
+   (make sure that the vasp.wrap file indicates that no degrees of
+   freedom are allowed to relax and the smearing is used
+   for Brillouin zone integration. Do not use the DOSTATIC option.)
+   For added efficiently, use the 'lookup up' option:
+     pollmach -lu runstruct_vasp &
+   This will reuse the WAVECAR and CHGCAR from prior runs to speed up
+   convergence of later ones. This works better if -dr is small (e.g. -dr=0.05).
+   Make sure to set ICHARG=1 in the vasp.wrap file.
+
+4) Fitting the force constants and phonon calculations.
+   This mode is invoked with the -f option.
+   In addition, you need to specify the range of the springs included
+   in the fit using the -fr=... option.
+   Usually, the range specified with -fr should be not more than
+   half the distance specified with the -er option ealier.
+   Distances are measured according to the atomic positions given
+   in str.out and in the same units.
+   It is a good idea to try different values of -fr (starting with
+   the nearest neighbor bond length) and check that
+   the vibrational properties converge as -fr is increased.
+
+5) Sometimes you will get the message 'Unstable modes found. Aborting.'
+   This indicates that the structure considered may be mechanically unstable.
+   If, in addition, you see the warning 'Warning: p... is an unstable mode.',
+   then the structure is certainly unstable. Otherwise, it may be a artifact
+   of the fitting procedure.
+   To find out, you can tell the code to generate perturbations along the unstable
+   directions and let your ab initio code calculate the reaction forces
+   which can then be included in the fit to settle this issue.
+   First, to view the unstable modes, use the -fu option: the output is in
+   vol_*/unstable.out and has the form:
+     u [index] [nb_atom] [kpoint] [branch] [frequency]
+     [displacements...]
+   where [index] is a reference number, nb_atom is the size of the supercell
+   needed to represent this mode (the other entries are self-explanatory).
+   (If this file contains only entries with nb_atom=too_large,
+   you need to increase the -mau option beyond its default of 64.)
+   You can pick one of these modes to written out to disk with the option
+   -gu=[index] where [index] is the one reported in the unstable.out file.
+   Using a negative index gives the sine instead of cosine phase of the mode.
+   You can run your ab initio code in the subdirectory generated (named vol_*/p_uns_<dr>_<kmesh>_<number>)
+   and rerun fitfc -f -fr=...
+   If you see 'Warning: p... is an unstable mode.' then you have found a true
+   instability. If you only see 'Unstable modes found. Aborting.' you may repeat the
+   process until the message disappear or a truly unstable mode is found.
+
+   Note: If you want to generate a phonon DOS even if there are unstable modes,
+   use the -fn option. The unstable modes will be shown as negative frequencies.
+
+-> Phonon Dispersion curves
+The -df=inputfile option invokes the phonon dispersion curve module.
+The syntax of the input file is:
+[nb of points] [kx1] [ky1] [kz1] [kx2] [ky2] [kz2]
+repeat...
+
+Each line of input defines one segment (kx1,ky1,kz1)-(kx2,ky2,kz2)
+along which the dispersion curve is to be calculated.
+[nb of points] specifies the number of points sampled along the segment.
+The coordinates are in multiple of the reciprocal cell defined by the axes in the
+file specified by the -si option (or, by default, in the str.out file).
+(The k-point coordinates are appropriately strained
+by the amount needed for the str.out file to be identical to the str_relax.out file.)
+The phonon frequencies are output in the eigenfreq.out file,
+in the vol_* subdirectories.
+
+Output files:
+   fitfc.log       : A general log file.
+   vol_*/vdos.out  : the phonon density of states for each volume considered
+   vol_*/fc.out    : The force constants.
+                     For each force constant a summary line gives:
+                         (i)   the atomic species involved
+                         (ii)  the 'bond length'
+                         (iii) the stretching and bending terms
+                     Then, each separate component of the force constant is
+                     given and, finally, their sum.
+  vol_*/svib_ht    : gives the high-temperature limit of the vibrational
+                     entropy (in units of kB/atom) in the harmonic approximation,
+                     excluding the configuration-independent contribution at each 
+                     unit cell volume considered (so, this just -3 times the
+                     average log phonon frequency).
+  vol_*/fvib       : gives the harmonic vibrational free energy (in eV) at that volume
+                     as a function of temperature.
+
+The following 3 files give the output of the quasiharmonic approximation if ns>1 and
+the harmonic approximation if ns=1:
+   
+  fitfc.out        : gives along each row, the temperature, the free energy,
+                     and the linear thermal expansion
+                      (e.g. 0.01 means that the lattice has expanded by 1%
+                       at that temperature).
+  fvib             : gives only the free energy
+  svib             : gives only the entropy (in energy/temperature, by default, eV/K)
+
+  eos0.out         : equation of state at 0K (one strain,energy pair per line)
+  eos0.gnu         : gnuplot script to plot polynomial & data
+
+Caution:
+  When using fitfc as part of a cluster expansion, make sure you use the -me0 option to
+  ensure that the static energy (included in eci.out) is not double-counted.
diff --git a/src/fitsvsl.c++ b/src/fitsvsl.c++
new file mode 100644
index 0000000..5e0df14
--- /dev/null
+++ b/src/fitsvsl.c++
@@ -0,0 +1,908 @@
+#include <fstream.h>
+#include <sys/stat.h>
+#include "phonlib.h"
+#include "getvalue.h"
+#include "parse.h"
+#include "version.h"
+#include "lattype.h"
+#include "arraylist.h"
+
+void calc_force_vector(Array<Real> *forces, const Structure &unpert_str, const Structure &pert_str, const LinkedList<PairSpring> &springlist) {
+  forces->resize(unpert_str.atom_pos.get_size()*3);
+  zero_array(forces);
+  LinkedListIterator<PairSpring> ip(springlist);
+  for (; ip; ip++) {
+    rMatrix3d fk=ip->forcek;
+    for (int wend=0; wend<2; wend++) {
+      rVector3d dr=(pert_str.atom_pos(ip->whichatom[wend])-unpert_str.atom_pos(ip->whichatom[wend]));
+//if (norm(dr)>zero_tolerance) {
+//  cerr << dr << endl;
+//  cerr << fk << endl;
+//}
+      rVector3d f=fk*dr;
+      add_rVector3d_to_ArrayReal(forces,ip->whichatom[1-wend],f);
+      add_rVector3d_to_ArrayReal(forces,ip->whichatom[  wend],-f);
+      fk=~fk;
+    }
+  }
+}
+
+class SameEndAtom {
+ public:
+  int operator () (const SpringSvsL &a, const SpringSvsL &b) const {
+    if ((a.atom_type[0]==b.atom_type[0] && a.atom_type[1]==b.atom_type[1])
+        || (a.atom_type[0]==b.atom_type[1] && a.atom_type[1]==b.atom_type[0])) return 1;
+    return 0; 
+  }
+};
+
+void find_pertubations(Array<int> *pwhich_atom, Array<rVector3d> *pdirection,
+		       const Structure &str,
+		       const SpaceGroup &spacegroup) {
+  LinkedList<int> which_atom_list;
+  LinkedList<rVector3d> dir_list;
+  LinkedList<Array<rVector3d> > pointlist;
+  for (int at=0; at<str.atom_pos.get_size(); at++) {
+    Array<rVector3d> p(1);
+    p(0)=str.atom_pos(at);
+    if (add_unique(&pointlist,p,spacegroup)) {
+      Array<rMatrix3d> atom_point_group;
+      find_atom_point_group(&atom_point_group,str.atom_pos(at),str.cell,spacegroup.point_op,spacegroup.trans);
+      Array<rVector3d> special_dir;
+      find_special_direction(&special_dir, NULL, atom_point_group);
+      for (int i=0; i<special_dir.get_size(); i++) {
+        which_atom_list << new int(at);
+        dir_list << new rVector3d(special_dir(i));
+      }
+    }
+  }
+  LinkedList_to_Array(pwhich_atom,which_atom_list);
+  LinkedList_to_Array(pdirection,dir_list);
+}
+
+void calc_equation_matrix(Array<Array<Real> > *peqn_mat, const Structure &ideal_str, const Structure &unpert_str, const Structure &pert_str, LinkedList<SpringSvsL> *pspring_list, const LinkedList<rMatrix3d> &dirdep_mat, const Array<Real> &conc, const MultiDimPoly &multipoly, Real maxfklen=MAXFLOAT) {
+  int nbcol=0;
+  LinkedListIterator<SpringSvsL> i_s(*pspring_list);
+  for (;i_s; i_s++) {
+    for (int sb=0; sb<i_s->forcek.get_size(); sb++) {
+      nbcol+=i_s->forcek(sb).get_size();
+      zero_array(&(i_s->forcek(sb)));
+   }
+  }
+  int nbrow=pert_str.atom_pos.get_size()*3;
+  resize(peqn_mat,nbrow,nbcol);
+  int c=0;
+  LinkedList<Array<rVector3d> > pairbuf;
+
+  i_s.init(*pspring_list);
+  for (;i_s; i_s++) {
+    for (int sb=0; sb<i_s->forcek.get_size(); sb++) {
+      for (int np=0; np<i_s->forcek(sb).get_size(); np++) {
+	i_s->forcek(sb)(np)=1.;
+	LinkedList<PairSpring> pair_list;
+//	make_nn_forcek(&pair_list, ideal_str, unpert_str, *pspring_list, dirdep_mat, conc, multipoly);
+	make_nn_forcek(&pair_list, ideal_str, unpert_str, *pspring_list, dirdep_mat, conc, multipoly, &pairbuf);
+	{
+	  LinkedListIterator<PairSpring> ifk(pair_list);
+	  while (ifk) {
+	    if (norm(ifk->dr)>maxfklen) {
+	      delete pair_list.detach(ifk);
+	    }
+	    else {
+	      ifk++;
+	    }
+	  }
+	}
+	Array<Real> force;
+	calc_force_vector(&force, unpert_str, pert_str, pair_list);
+        for (int i=0; i<nbrow; i++) {
+          (*peqn_mat)(i)(c)=force(i);
+        }
+        c++;
+	i_s->forcek(sb)(np)=0.;
+      }
+    }
+  }
+}
+
+void write_spring_file(ostream &file, const LinkedList<SpringSvsL> &springlist, const Array<AutoString> &label, int maxlpow, int dirdep, int concpow) {
+  if (dirdep!=0 || concpow!=0) {
+    file << "maxlpow " << maxlpow << endl;
+    file << "dirdep " << dirdep << endl;
+    file << "concpow " << concpow << endl;
+  }
+  LinkedListIterator<SpringSvsL> i_s(springlist);
+  for (;i_s; i_s++) {
+    file << label(i_s->atom_type[0]) << " " << label(i_s->atom_type[1]) << endl;
+    for (int sb=0; sb<i_s->forcek.get_size(); sb++) {
+      file << i_s->forcek(sb);
+    }
+  }
+}
+
+class BondLengthData {
+public:
+  int atom_type[2];
+  Real minl,maxl;
+  BondLengthData(void) {atom_type[0]=0; atom_type[1]=0; minl=MAXFLOAT; maxl=-MAXFLOAT;}
+  BondLengthData(const BondLengthData &bld) {
+    atom_type[0]=bld.atom_type[0];
+    atom_type[1]=bld.atom_type[1];
+    minl=bld.minl;
+    maxl=bld.maxl;
+  }
+};
+
+void find_nn_range(LinkedList<BondLengthData> *bnd_len_data, const Structure &str_ideal, const Structure &str_relax) {
+  rMatrix3d inv_cell=!str_ideal.cell;
+  for (int at=0; at<str_ideal.atom_pos.get_size(); at++) {
+    Real r=find_1nn_radius(str_ideal,at)+zero_tolerance;
+    AtomPairIterator pair(str_ideal.cell,str_ideal.atom_pos(at),str_ideal.atom_pos);
+    while (get_length_quick(pair)<=r) {
+      int whichatom[2];
+      BondLengthData bld;
+      whichatom[0]=which_atom(str_ideal.atom_pos, pair(0), inv_cell);
+      whichatom[1]=which_atom(str_ideal.atom_pos, pair(1), inv_cell);
+      bld.atom_type[0]=str_ideal.atom_type(whichatom[0]);
+      bld.atom_type[1]=str_ideal.atom_type(whichatom[1]);
+      rVector3d ideal_offset=(pair(1)-pair(0))-(str_ideal.atom_pos(whichatom[1])-str_ideal.atom_pos(whichatom[0]));
+      rVector3d cell_shift=inv_cell*ideal_offset;
+      rVector3d dr=str_relax.atom_pos(whichatom[1])+str_relax.cell*cell_shift-str_relax.atom_pos(whichatom[0]);
+      Real l=norm(dr);
+      bld.minl=l;
+      bld.maxl=l;
+      LinkedListIterator<BondLengthData> bi(*bnd_len_data);
+      for ( ; bi; bi++) {
+        if (bld.atom_type[0]==bi->atom_type[0] && bld.atom_type[1]==bi->atom_type[1]) break;
+	if (bld.atom_type[1]==bi->atom_type[0] && bld.atom_type[0]==bi->atom_type[1]) break;
+      }
+      if (!bi) {
+        (*bnd_len_data) << new BondLengthData(bld);
+      }
+      else {
+        bi->minl=MIN(bi->minl,l);
+        bi->maxl=MAX(bi->maxl,l);
+      }
+      pair++;
+    }
+  }
+}
+
+class BondForcekData {
+public:
+  int atom_type[2];
+  Real len;
+  Array<Real> forcek;
+  
+  BondForcekData(void): forcek(0) {}
+  BondForcekData(const BondForcekData &bfd) {
+    atom_type[0]=bfd.atom_type[0];
+    atom_type[1]=bfd.atom_type[1];
+    len=bfd.len;
+    forcek=bfd.forcek;
+  }
+};
+
+void list_nn_forcek(LinkedList<BondForcekData> *p_forcek_data, const Structure &str_ideal, const Structure &str_unpert, const Structure &str_pert, const Array<Real> &forces) {
+  rMatrix3d inv_cell=!str_ideal.cell;
+  int pert_at;
+  Real maxmove=0.;
+  for (int at=0; at<str_unpert.atom_pos.get_size(); at++) {
+    Real r=norm(str_pert.atom_pos(at)-str_unpert.atom_pos(at));
+    if (r>maxmove) {
+      maxmove=r;
+      pert_at=at;
+    }
+  }
+  rVector3d d=str_pert.atom_pos(pert_at)-str_unpert.atom_pos(pert_at);
+  //  cerr << pert_at << endl;
+  //  cerr << d << endl;
+  Real r=find_1nn_radius(str_ideal,pert_at)+zero_tolerance;
+  AtomPairIterator pair(str_ideal.cell,str_ideal.atom_pos(pert_at),str_ideal.atom_pos);
+  while (get_length_quick(pair)<=r) {
+    int whichatom[2];
+    BondForcekData bfd;
+    whichatom[0]=which_atom(str_ideal.atom_pos, pair(0), inv_cell);
+    whichatom[1]=which_atom(str_ideal.atom_pos, pair(1), inv_cell);
+    bfd.atom_type[0]=str_ideal.atom_type(whichatom[0]);
+    bfd.atom_type[1]=str_ideal.atom_type(whichatom[1]);
+    if (bfd.atom_type[0]>bfd.atom_type[1]) {
+      swap(&(bfd.atom_type[0]),&(bfd.atom_type[1]));
+    }
+    rVector3d ideal_offset=(pair(1)-pair(0))-(str_ideal.atom_pos(whichatom[1])-str_ideal.atom_pos(whichatom[0]));
+    rVector3d cell_shift=inv_cell*ideal_offset;
+    // cerr << cell_shift << endl;
+    rVector3d dr=str_unpert.atom_pos(whichatom[1])+str_unpert.cell*cell_shift-str_unpert.atom_pos(whichatom[0]);
+    Real l=norm(dr);
+    bfd.len=l;
+    bfd.forcek.resize(4);
+    zero_array(&(bfd.forcek));
+    LinkedListIterator<BondForcekData> i_bnd(*p_forcek_data);
+    for (; i_bnd; i_bnd++) {
+      if (i_bnd->atom_type[0]==bfd.atom_type[0] && i_bnd->atom_type[1]==bfd.atom_type[1] && near_zero(i_bnd->len-bfd.len)) break;
+    }
+    if (!i_bnd) {
+      (*p_forcek_data) << new BondForcekData(bfd);
+    }
+    Real perp_tresh=0.1;
+    rVector3d u=dr/l;
+    rVector3d f;
+    for (int i=0; i<3; i++) {f(i)=forces(3*whichatom[1]+i);}
+    Real x=(u*d);
+    Real y=(u*f);
+    if (2.*fabs(x)>perp_tresh*norm(d)) {
+      //cerr << bfd.atom_type[0] << " " << bfd.atom_type[1] << " " << x << " " << y << endl;
+      i_bnd->forcek(0)+=x*x;
+      i_bnd->forcek(1)+=x*y;
+    }
+    rVector3d v=d-u*(u*d);
+    x=norm(v);
+    v.normalize();
+    y=v*f; //(v*(f-u*(u*f)));
+    if (2.*fabs(d*v)>perp_tresh*norm(d)) {
+      i_bnd->forcek(2)+=x*x;
+      i_bnd->forcek(3)+=x*y;
+    }
+    pair++;
+  }
+}
+
+void finish_list_nn_forcek(LinkedList<BondForcekData> *p_forcek_data) {
+  LinkedListIterator<BondForcekData> i_bnd(*p_forcek_data);
+  for (; i_bnd; i_bnd++) {
+    Array<Real> fk(2);
+    for (int j=0; j<2; j++) {
+      //cerr << j << " " << i_bnd->atom_type[0] << " " << i_bnd->atom_type[1] << " " << i_bnd->forcek(2*j+1) << " " << i_bnd->forcek(2*j) << endl;
+      fk(j)=i_bnd->forcek(2*j+1)/i_bnd->forcek(2*j);
+    }
+    i_bnd->forcek=fk;
+  }  
+}
+
+void list_nn_forcek_new(LinkedList<BondForcekData> *p_forcek_data, const Structure &str_ideal, const Structure &str_unpert, const Structure &str_pert) {
+  rMatrix3d inv_cell=!str_ideal.cell;
+  int pert_at;
+  Real maxmove=0.;
+  for (int at=0; at<str_unpert.atom_pos.get_size(); at++) {
+    Real r=norm(str_pert.atom_pos(at)-str_unpert.atom_pos(at));
+    if (r>maxmove) {
+      maxmove=r;
+      pert_at=at;
+    }
+  }
+  rVector3d d=str_pert.atom_pos(pert_at)-str_unpert.atom_pos(pert_at);
+  Real r=find_1nn_radius(str_ideal,pert_at)+zero_tolerance;
+  AtomPairIterator pair(str_ideal.cell,str_ideal.atom_pos(pert_at),str_ideal.atom_pos);
+  while (get_length_quick(pair)<=r) {
+    int whichatom[2];
+    BondForcekData bfd;
+    whichatom[0]=which_atom(str_ideal.atom_pos, pair(0), inv_cell);
+    whichatom[1]=which_atom(str_ideal.atom_pos, pair(1), inv_cell);
+    bfd.atom_type[0]=str_ideal.atom_type(whichatom[0]);
+    bfd.atom_type[1]=str_ideal.atom_type(whichatom[1]);
+    if (bfd.atom_type[0]>bfd.atom_type[1]) {
+      swap(&(bfd.atom_type[0]),&(bfd.atom_type[1]));
+    }
+    rVector3d ideal_offset=(pair(1)-pair(0))-(str_ideal.atom_pos(whichatom[1])-str_ideal.atom_pos(whichatom[0]));
+    rVector3d cell_shift=inv_cell*ideal_offset;
+    rVector3d dr=str_unpert.atom_pos(whichatom[1])+str_unpert.cell*cell_shift-str_unpert.atom_pos(whichatom[0]);
+    bfd.len=norm(dr);
+    bfd.forcek.resize(2);
+    zero_array(&(bfd.forcek));
+    LinkedListIterator<BondForcekData> i_bnd(*p_forcek_data);
+    for (; i_bnd; i_bnd++) {
+      if (i_bnd->atom_type[0]==bfd.atom_type[0] && i_bnd->atom_type[1]==bfd.atom_type[1] && near_zero(i_bnd->len-bfd.len)) break;
+    }
+    if (!i_bnd) {
+      (*p_forcek_data) << new BondForcekData(bfd);
+    }
+    pair++;
+  }
+}
+
+void calc_equation_forcek(Array2d<Real> *eqn, LinkedList<BondForcekData> *p_forcek_data, const Structure &str_ideal, const Structure &str_unpert, const Structure &str_pert, Real tol) {
+  eqn->resize(iVector2d(3*str_ideal.atom_pos.get_size(),p_forcek_data->get_size()*2));
+  zero_array(eqn);
+
+  rMatrix3d inv_cell=!str_ideal.cell;
+  int pert_at;
+  Real maxmove=0.;
+  for (int at=0; at<str_unpert.atom_pos.get_size(); at++) {
+    Real r=norm(str_pert.atom_pos(at)-str_unpert.atom_pos(at));
+    if (r>maxmove) {
+      maxmove=r;
+      pert_at=at;
+    }
+  }
+  rVector3d d=str_pert.atom_pos(pert_at)-str_unpert.atom_pos(pert_at);
+  Real r=find_1nn_radius(str_ideal,pert_at)+zero_tolerance;
+  AtomPairIterator pair(str_ideal.cell,str_ideal.atom_pos(pert_at),str_ideal.atom_pos);
+  while (get_length_quick(pair)<=r) {
+    int whichatom[2];
+    BondForcekData bfd;
+    whichatom[0]=which_atom(str_ideal.atom_pos, pair(0), inv_cell);
+    whichatom[1]=which_atom(str_ideal.atom_pos, pair(1), inv_cell);
+    bfd.atom_type[0]=str_ideal.atom_type(whichatom[0]);
+    bfd.atom_type[1]=str_ideal.atom_type(whichatom[1]);
+    if (bfd.atom_type[0]>bfd.atom_type[1]) {
+      swap(&(bfd.atom_type[0]),&(bfd.atom_type[1]));
+    }
+    rVector3d ideal_offset=(pair(1)-pair(0))-(str_ideal.atom_pos(whichatom[1])-str_ideal.atom_pos(whichatom[0]));
+    rVector3d cell_shift=inv_cell*ideal_offset;
+    rVector3d dr=str_unpert.atom_pos(whichatom[1])+str_unpert.cell*cell_shift-str_unpert.atom_pos(whichatom[0]);
+    bfd.len=norm(dr);
+    LinkedListIterator<BondForcekData> i_bnd(*p_forcek_data);
+    int idx=0;
+    for (; i_bnd; i_bnd++, idx++) {
+      if (i_bnd->atom_type[0]==bfd.atom_type[0] && i_bnd->atom_type[1]==bfd.atom_type[1] && near_zero(i_bnd->len-bfd.len)) break;
+    }
+
+    rVector3d u=dr;
+    u.normalize();
+    u=u*(u*d);
+    rVector3d v=d-u;
+
+    if (norm(u)>tol) {
+      for (int i=0; i<3; i++) {
+	(*eqn)(whichatom[0]*3+i,idx*2)  +=-u(i);
+	(*eqn)(whichatom[1]*3+i,idx*2)  += u(i);
+      }
+    }
+    if (norm(v)>tol) {
+     for (int i=0; i<3; i++) {
+	(*eqn)(whichatom[0]*3+i,idx*2+1)+=-v(i);
+	(*eqn)(whichatom[1]*3+i,idx*2+1)+= v(i);
+      }
+    }
+    pair++;
+  }
+}
+
+void finish_list_nn_forcek(LinkedList<BondForcekData> *p_forcek_data, const LinkedList<Structure> &ideal_str_list,
+			   const LinkedList<Structure> &unpert_str_list,
+			   const LinkedList<Structure> &pert_str_list, const Array<Real> &forces, Real tol) {
+  Array2d<Real> big_eqn(iVector2d(forces.get_size(),p_forcek_data->get_size()*2));
+  zero_array(&big_eqn);
+  LinkedListIterator<Structure> i_ideal_str(ideal_str_list);
+  LinkedListIterator<Structure> i_unpert_str(unpert_str_list);
+  LinkedListIterator<Structure> i_pert_str(pert_str_list);
+  int r=0;
+  for (; i_ideal_str; i_ideal_str++, i_unpert_str++, i_pert_str++) {
+    Array2d<Real> eqn;
+    calc_equation_forcek(&eqn,p_forcek_data,*i_ideal_str,*i_unpert_str,*i_pert_str,zero_tolerance);
+    for (int j=0; j<eqn.get_size()(0); j++, r++) {
+      for (int i=0; i<eqn.get_size()(1); i++) {
+	big_eqn(r,i)=eqn(j,i);
+      }
+    }
+  }
+  Array<Real> beta;
+  Array<Real> w;
+  calc_ols(&beta,big_eqn,forces,w,0);
+  Array2d<Real> varbeta;
+  inner_product(&varbeta,big_eqn,big_eqn);
+  //invert_matrix(&varbeta,varbeta);
+  calc_ols_var(&varbeta,big_eqn,forces);
+  LinkedListIterator<BondForcekData> ibnd(*p_forcek_data);
+  for (int i=0; ibnd; ibnd++, i+=2) {
+    if (varbeta(i,i)>tol) {
+      ibnd->forcek(0)=0;
+    }
+    else {
+      ibnd->forcek(0)=beta(i);
+    }
+    if (varbeta(i+1,i+1)>tol) {
+      ibnd->forcek(1)=0;
+    }
+    else {
+      ibnd->forcek(1)=beta(i+1);
+    }
+  }
+  //  cerr << big_eqn << endl;
+  //  cerr << forces << endl;
+}
+
+extern char *helpstring;
+
+int main(int argc, char *argv[]) {
+  //  cerr.setf(ios::fixed | ios::showpos);
+  cerr.precision(5);
+  char *latfilename="lat.in";
+  char *strnamefilename="strname.in";
+  Real enclosed_radius=0.;
+  Real displ_mag=0.2;
+  Real max_strain=0.01;
+  int nb_vol=2;
+  int fitfc=0;
+  int redun=0;
+  int maxlpow=1;
+  int dirdep=0;
+  int concpow=0;
+  Real maxfklen=MAXFLOAT;
+  char *strainfilename="";
+  Real fkeqntol=2.0;
+  int dohelp=0;
+  int sigdig=5;
+  int olddirstruct=0;
+  AskStruct options[]={
+    {"","Fit Stiffness VS Length transferable force constants " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-f","Fit force constants (otherwise, generate pertubations)",BOOLVAL,&fitfc},
+    {"-l","Input file defining the lattice (default: lat.in)",STRINGVAL,&latfilename},
+    {"-dn","Input file listing the directories containing the structures used to calculate force constants (default: strname.in)",STRINGVAL,&strnamefilename},
+    {"-er","Minimum distance between displaced atoms",REALVAL,&enclosed_radius},
+    {"-dr","Displacement of the perturbed atom (default: 0.2)",REALVAL,&displ_mag},
+    {"-ms","Strain of the maximum volume sampled (default: 0.01)",REALVAL,&max_strain},
+    {"-ns","Number of volume sample (default: 2)",INTVAL,&nb_vol},
+    {"-op","Order of the polynomial used to fit stiffness vs length",INTVAL,&maxlpow},
+    {"-dd","Use direction-dependent force constants",BOOLVAL,&dirdep},
+    {"-pc","Maximum power of composition used in fit (default: no composition dependence)",INTVAL,&concpow},
+    {"-msl","Maximum spring length",REALVAL,&maxfklen},
+    {"-sf","Extra strain file",STRINGVAL,&strainfilename},
+    {"-eqt","Tolerance for excluding force constants in plots.",REALVAL,&fkeqntol},
+    {"-sig","Number of significant digits printed (default: 5)",INTVAL,&sigdig},
+    {"-z","Tolerance for finding symmetry operations (default: 1e-3)",REALVAL,&zero_tolerance},
+    {"-ncs","No check for singular matrix in fit",BOOLVAL,&redun},
+    {"-od","Use older 1-level only directory tree",BOOLVAL,&olddirstruct},
+    {"-h","Display more help",BOOLVAL,&dohelp}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+
+  if (enclosed_radius==0 && !fitfc) {
+    ERRORQUIT("You need to specify at least the -er parameter to generator perturbations or the -f option to fit the force constants.");
+  }
+
+  rMatrix3d extrastrain;
+  extrastrain.identity();
+  if (strlen(strainfilename)>0) {
+    ifstream strainfile(strainfilename);
+    strainfile >> extrastrain;
+  }
+  Structure lat;
+  Array<Arrayint> site_type_list;
+  Array<AutoString> atom_label;
+  rMatrix3d axes;
+  {
+    ifstream file(latfilename);
+    if (!file) ERRORQUIT("Unable to open lattice file.");
+    parse_lattice_file(&lat.cell, &lat.atom_pos, &lat.atom_type, &site_type_list, &atom_label, file, &axes);
+    if (fabs(det(lat.cell))<zero_tolerance) ERRORQUIT("Lattice vectors are coplanar.");
+    wrap_inside_cell(&lat.atom_pos,lat.atom_pos,lat.cell);
+  }
+
+  LinkedList<SpringSvsL> springsvsl_list;
+  rMatrix3d ilatcell=!(lat.cell);
+  for (int at=0; at< lat.atom_type.get_size(); at++) {
+    Real r1nn=find_1nn_radius(lat, at)+zero_tolerance;
+    AtomPairIterator pair(lat.cell,lat.atom_pos(at),lat.atom_pos);
+    for (; norm(pair(1)-pair(0))<=r1nn; pair++) {
+      Array<int> nb_atom_type(2);
+      Array<int> index_site_type_list(2);
+      for (int endpt=0; endpt<2; endpt++) {
+        index_site_type_list(endpt)=lat.atom_type(which_atom(lat.atom_pos,pair(endpt),ilatcell));
+        nb_atom_type(endpt)=site_type_list(index_site_type_list(endpt)).get_size();
+      }
+      MultiDimIterator<Array<int> > pairtype(nb_atom_type);
+      for (; pairtype; pairtype++) {
+        SpringSvsL spr;
+        for (int endpt=0; endpt<2; endpt++) {
+          spr.atom_type[endpt]=site_type_list(index_site_type_list(endpt))(((Array<int> &)pairtype)(endpt));
+        }
+	if (spr.atom_type[0]>spr.atom_type[1]) {
+	  swap(&(spr.atom_type[0]),&(spr.atom_type[1]));
+	}
+	if ((strcmp(atom_label(spr.atom_type[0]),"Vac")!=0 && strcmp(atom_label(spr.atom_type[1]),"Vac")!=0) &&
+            (strcmp(atom_label(spr.atom_type[0]),"Va")!=0 && strcmp(atom_label(spr.atom_type[1]),"Va")!=0) ) {
+	  add_unique(&springsvsl_list,spr,SameEndAtom());
+	}
+      }
+    }
+  }
+
+  LinkedList<rMatrix3d> dirdep_mat;
+  if (!dirdep) {
+    rMatrix3d *pid=new rMatrix3d;
+    pid->identity();
+    dirdep_mat << pid;
+  }
+  else {
+    SpaceGroup spacegroup;
+    find_spacegroup(&spacegroup.point_op,&spacegroup.trans,lat.cell,lat.atom_pos,lat.atom_type);
+    Array<rMatrix3d> pointgroup;
+    pointgroup_from_spacegroup(&pointgroup, spacegroup.point_op);
+    find_sym_const_tensor(&dirdep_mat, pointgroup,1);
+  }
+
+  Array2d<Real> redtonored;
+  {
+    Array2d<Real> m;
+    Array<Real> v;
+    calc_noredtored(&m,&v,lat,site_type_list);
+    calc_redtonored(&redtonored, m,v);
+  }
+
+  int ddms=dirdep_mat.get_size();
+  Array<Real> maxpows(1+ddms+redtonored.get_size()(0));
+  Array<Real> dlineq(maxpows.get_size()),duineq(maxpows.get_size());
+  Array<Real> cineq(maxpows.get_size());
+  zero_array(&dlineq);
+  zero_array(&duineq);
+  zero_array(&cineq);
+  maxpows(0)=maxlpow;
+  for (int i=0; i<dirdep_mat.get_size(); i++) {
+    maxpows(1+i)=1;
+    dlineq(1+i)=-1;
+    duineq(1+i)=1;
+  }
+  for (int i=0; i<redtonored.get_size()(0); i++) {
+    maxpows(1+ddms+i)=concpow;
+    cineq(1+ddms+i)=1;
+  }
+  LinkedList<LinearInequality> linineq;
+  linineq << new LinearInequality(dlineq,-1) << new LinearInequality(duineq,1) << new LinearInequality(cineq,concpow);
+  MultiDimPoly multipoly(maxpows,linineq);
+
+  if (!fitfc) {
+    LinkedList<Structure> str_list;
+    LinkedList<Structure> rel_str_list;
+    LinkedList<AutoString> dir_list;
+    {
+      ifstream strnamefile(strnamefilename);
+      if (!strnamefile) {ERRORQUIT("Unable to open structure name file");}
+      while (skip_delim(strnamefile)) {
+        AutoString dirname;
+        get_string(&dirname,strnamefile);
+        dir_list << new AutoString(dirname);
+        Structure str;
+        {
+          ostrstream ostrfilename;
+          ostrfilename << dirname << '/' << "str.out" << '\0';
+          ifstream strfile(ostrfilename.str());
+          if (!strfile) {
+            cerr << "Unable to open " << ostrfilename.str() << endl;
+            ERRORQUIT("Aborting");
+          }
+          if (!parse_structure_file(&str.cell,&str.atom_pos,&str.atom_type,atom_label,strfile)) {
+	    cerr << "Error in file " << dirname << '/' << "str.out" << endl;
+	    ERRORQUIT("Aborting");
+	  }
+          wrap_inside_cell(&str.atom_pos,str.atom_pos,str.cell);
+          str_list << new Structure(str);
+	  remove_vacancies(&str,atom_label,"Vac");
+	  remove_vacancies(&str,atom_label,"Va");
+        }
+        Structure rel_str;
+        {
+          ostrstream rel_strfilename;
+          rel_strfilename << dirname << '/' << "str_relax.out" << '\0';
+          ifstream rel_strfile(rel_strfilename.str());
+          if (!rel_strfile) {
+            cerr << "Unable to open " << rel_strfilename.str() << endl;
+            ERRORQUIT("Aborting");
+          }
+          if (!parse_structure_file(&rel_str.cell,&rel_str.atom_pos,&rel_str.atom_type,atom_label,rel_strfile)) {
+	    cerr << "Error in file " << dirname << '/' << "str_relax.out" << endl;
+	    ERRORQUIT("Aborting");
+	  }
+          wrap_inside_cell(&rel_str.atom_pos,rel_str.atom_pos,rel_str.cell);
+          reorder_atoms(&rel_str,str);
+          rel_str_list << new Structure(rel_str);
+        }
+      }
+    }
+  
+    LinkedListIterator<AutoString> i_dir(dir_list);
+    LinkedListIterator<Structure> i_str(str_list);
+    LinkedListIterator<Structure> i_rel_str(rel_str_list);
+    cerr << "Generating perturbations..." << endl;
+    for ( ; i_str; i_dir++, i_str++, i_rel_str++) {
+      char thecwd[MAX_LINE_LEN];
+      if (!getcwd(thecwd,MAX_LINE_LEN)) {ERRORQUIT("Pathname too long, Increase MAX_LINE_LEN.");}
+      chdir_robust(*i_dir);
+      cerr << *i_dir << endl;
+      SpaceGroup str_spacegroup;
+      str_spacegroup.cell=i_rel_str->cell;
+      find_spacegroup(&str_spacegroup.point_op,&str_spacegroup.trans,i_rel_str->cell,i_rel_str->atom_pos,i_rel_str->atom_type);
+      Array<int> pert_atom;
+      Array<rVector3d> pert_direction;
+      find_pertubations(&pert_atom, &pert_direction,*i_rel_str,str_spacegroup);
+      for (int iv=0; iv<nb_vol; iv++) {
+        Real strain=max_strain*(Real)iv/(Real)MAX(nb_vol-1,1);
+	if (!olddirstruct) {
+	  ostrstream volname;
+	  volname << "vol_" << strain*100 << '\0';
+	  cerr << "  " << volname.str() << endl;
+	  mkdir(volname.str(),S_IRWXU | S_IRWXG | S_IRWXO);
+	  chdir_robust(volname.str());
+	  Structure s_str_relax;
+	  stretch_str(&s_str_relax,*i_rel_str,strain);
+	  rMatrix3d newaxes=(1.+strain)*(i_rel_str->cell)*(!i_str->cell)*axes;
+	  {
+	    ofstream file("str_relax.out");
+	    write_structure(s_str_relax, atom_label, newaxes, file);
+	  }
+	}
+        for (int p=0; p<pert_atom.get_size(); p++) {
+	  ostrstream pertname;
+	  if (olddirstruct) {
+	    pertname << displ_mag << "_" << strain*100 << "_" << p << '\0';
+	  }
+	  else {
+            pertname << "p+" << displ_mag << "_" << enclosed_radius << "_" << p << '\0';
+	    cerr << "    " << pertname.str() << endl;
+	  }
+	  mkdir(pertname.str(),S_IRWXU | S_IRWXG | S_IRWXO);
+	  chdir_robust(pertname.str());
+          rMatrix3d ideal_supercell;
+          find_smallest_supercell_enclosing_sphere(&ideal_supercell,i_str->cell,enclosed_radius);
+          rVector3d zerovect(0.,0.,0.);
+          Structure ideal_str;
+          calc_pert_str(&ideal_str,ideal_supercell,*i_str,zerovect,zerovect,0.);
+          {
+            ofstream idealstrfile("str_ideal.out");
+	    idealstrfile.setf(ios::fixed);
+	    idealstrfile.precision(sigdig);
+            write_structure(ideal_str, atom_label, axes, idealstrfile);
+          }
+          Structure unpert_str;
+          rMatrix3d supercell=(i_rel_str->cell)*((!i_str->cell)*ideal_supercell);
+          calc_pert_str(&unpert_str,supercell,*i_rel_str,zerovect,zerovect,strain);
+	  rMatrix3d newaxes=(1.+strain)*(i_rel_str->cell)*(!i_str->cell)*axes;
+          {
+            ofstream unpertstrfile("str_unpert.out");
+	    unpertstrfile.setf(ios::fixed);
+	    unpertstrfile.precision(sigdig);
+            write_structure(unpert_str, atom_label, newaxes, unpertstrfile);
+          }
+          Structure pert_str;
+          calc_pert_str(&pert_str,supercell,*i_rel_str,i_rel_str->atom_pos(pert_atom(p)),displ_mag*pert_direction(p),strain);
+          {
+            ofstream pertstrfile("str.out");
+	    pertstrfile.setf(ios::fixed);
+	    pertstrfile.precision(sigdig);
+            write_structure(pert_str, atom_label, newaxes, pertstrfile);
+          }
+          if (!file_exists("force.out")) {
+            ofstream waitfile("wait");
+          }
+          chdir("..");
+        }
+	if (!olddirstruct) {
+	  chdir("..");
+	}
+      }
+      chdir(thecwd);
+    }
+  }
+  else { // fit forcek instead of generate pert;
+    LinkedList<Structure> ideal_str_list;
+    LinkedList<Structure> pert_str_list;
+    LinkedList<Structure> unpert_str_list;
+    LinkedList<Array<Real> > forcevector_list;
+    int nb_row=0;
+    system("ls */force.out */*/force.out */*/*/force.out 2> /dev/null | sed 's+/force.out++g' > pertlist.out");
+    ifstream pertfile("pertlist.out");
+    if (!pertfile) {ERRORQUIT("Unable to open pertlist.out.");}
+    int strcnt=0;
+    while (skip_delim(pertfile)) {
+      AutoString dirname;
+      get_string(&dirname,pertfile);
+      char thecwd[MAX_LINE_LEN];
+      if (!getcwd(thecwd,MAX_LINE_LEN)) {ERRORQUIT("Pathname too long, Increase MAX_LINE_LEN.");}
+      chdir_robust(dirname);
+      if (file_exists("str_unpert.out")) {
+	cerr << strcnt << ") Reading " << dirname << endl;
+	strcnt++;
+	Array<int> copyfrom;
+	Array<iVector3d> cellshift;
+	Structure *pideal_str=new Structure;
+	{
+	  ifstream file("str_ideal.out");
+	  if (!file) {
+	    cerr << "Unable to open str_ideal.out in directory " << dirname << endl;
+	    ERRORQUIT("Aborting");
+	  }
+	  parse_structure_file(&(pideal_str->cell),&(pideal_str->atom_pos),&(pideal_str->atom_type),atom_label,file);
+	  if (pideal_str->atom_pos.get_size()==0) {ERRORQUIT("Unable to read str_ideal.out");}
+	  pideal_str->cell=extrastrain*(pideal_str->cell);
+	  for (int at=0; at<pideal_str->atom_pos(); at++) {
+	    pideal_str->atom_pos(at)=extrastrain*(pideal_str->atom_pos(at));
+	  }
+	  ideal_str_list << pideal_str;
+	}
+	Structure *punpert_str=new Structure;
+	{
+	  ifstream file("str_unpert.out");
+	  if (!file) {
+	    cerr << "Unable to open str_unpert.out in directory " << dirname << endl;
+	    ERRORQUIT("Aborting");
+	  }
+	  parse_structure_file(&(punpert_str->cell),&(punpert_str->atom_pos),&(punpert_str->atom_type),atom_label,file);
+	  if (punpert_str->atom_pos.get_size()==0) {ERRORQUIT("Unable to read str_unpert.out");}
+	  Structure ideal_str_novac=*pideal_str;
+	  remove_vacancies(&ideal_str_novac,atom_label,"Vac");
+	  remove_vacancies(&ideal_str_novac,atom_label,"Va");
+	  reorder_atoms(punpert_str,ideal_str_novac);
+	  unpert_str_list << punpert_str;
+	}
+	Structure *ppert_str=new Structure;
+	{
+	  ifstream file("str_relax.out");
+	  if (!file) {
+	    cerr << "Unable to open str_relax.out in directory " << dirname << endl;
+	    ERRORQUIT("Aborting");
+	  }
+	  parse_structure_file(&(ppert_str->cell),&(ppert_str->atom_pos),&(ppert_str->atom_type),atom_label,file);
+	  if (ppert_str->atom_pos.get_size()==0) {ERRORQUIT("Unable to read str_relax.out");}
+	  reorder_atoms(ppert_str,*punpert_str,&copyfrom,&cellshift);
+	  pert_str_list << ppert_str;
+	}
+	{
+	  ifstream forcefile("force.out");
+	  if (!forcefile) {
+	    cerr << "Unable to open force.out in directory " << dirname << endl;
+	    ERRORQUIT("Aborting");
+	  }
+	  Array<Real> *pforce=new Array<Real>;
+	  read_force_vector(pforce,forcefile,copyfrom);
+	  {
+	    ofstream tmpf("tmp3.out");
+	    for (int i=0; i<pforce->get_size()/3; i++) {
+	      tmpf << (*pforce)(3*i+0) << " " << (*pforce)(3*i+1) << " "<< (*pforce)(3*i+2) << endl;
+	    }
+	  }
+	  forcevector_list << pforce;
+	  nb_row+=pforce->get_size();
+	}
+      }
+      chdir(thecwd);
+    }
+
+    int nb_col=0;
+    {
+      LinkedListIterator<SpringSvsL> i_s(springsvsl_list);
+      for (;i_s; i_s++) {
+	i_s->forcek.resize(2);
+	i_s->forcek(0).resize(multipoly.get_dim_param());
+	i_s->forcek(1).resize(multipoly.get_dim_param());
+	nb_col+=i_s->forcek(0).get_size() + i_s->forcek(1).get_size();
+      }
+    }
+    
+    Array2d<Real> big_eqnmat(nb_row,nb_col);
+    Array<Real> big_force(nb_row);
+    LinkedListIterator<Structure> i_ideal_str(ideal_str_list);
+    LinkedListIterator<Structure> i_pert_str(pert_str_list);
+    LinkedListIterator<Structure> i_unpert_str(unpert_str_list);
+    LinkedListIterator<Array<Real> > i_forcevector(forcevector_list);
+    LinkedList<BondForcekData> raw_forcek_data;
+    strcnt=0;
+    for (int r=0; i_ideal_str; i_ideal_str++, i_pert_str++, i_unpert_str++, i_forcevector++, strcnt++) {
+      //cerr << "r= " << r << endl;
+      Array<Real> conc,red_conc;
+      //      if (!calc_concentration(&red_conc, lat,site_type_list,*i_ideal_str)) {
+      //	cerr << "Structure " << strcnt << endl;
+      //	ERRORQUIT("Problem calculating concentration");
+      //      }
+      calc_concentration(&red_conc, i_ideal_str->atom_type,atom_label.get_size());
+      product(&conc,redtonored,red_conc);
+      remove_vacancies(&(*i_ideal_str),atom_label,"Vac");
+      remove_vacancies(&(*i_ideal_str),atom_label,"Va");
+      Array<Array<Real> > eqn;
+      calc_equation_matrix(&eqn,*i_ideal_str,*i_unpert_str,*i_pert_str,&springsvsl_list,dirdep_mat,conc,multipoly,maxfklen);
+      list_nn_forcek_new(&raw_forcek_data, *i_ideal_str, *i_unpert_str, *i_pert_str);
+      // cerr << raw_forcek_data.get_size() << endl;
+      for (int i=0; i<i_forcevector->get_size(); i++) {
+        big_force(r)=(*i_forcevector)(i);
+        for (int j=0; j<nb_col; j++) {
+          big_eqnmat(r,j)=eqn(i)(j);
+        }
+        r++;
+      }
+    }
+    //cerr << "fin1" << endl;
+    finish_list_nn_forcek(&raw_forcek_data,ideal_str_list,unpert_str_list,pert_str_list,big_force,sqr(fkeqntol));
+    Array<Real> beta;
+    Array<Real> w;
+    //cerr << "ols" << endl;
+    calc_ols(&beta,big_eqnmat,big_force,w,!redun);
+
+    Array<Real> force_hat;
+    //cerr << "prod" << endl;
+    product(&force_hat,big_eqnmat,beta);
+    //cerr << "write" << endl;
+    {
+      ofstream logfile("fitsvsl.log");
+      //      logfile.setf(ios::fixed | ios::showpos);
+      logfile.setf(ios::fixed);
+      logfile.precision(sigdig);
+      logfile << "Equation Matrix" << endl;
+      logfile << big_eqnmat << endl;
+      logfile << endl;
+      logfile << "actual force   predicted force   difference" << endl;
+      for (int i=0; i<big_force.get_size(); i++) {
+	logfile << big_force(i) << " " << force_hat(i) << " " << (big_force(i)-force_hat(i)) << endl;
+      }
+    }
+
+    LinkedListIterator<SpringSvsL> i_s(springsvsl_list);
+    for (int c=0;i_s; i_s++) {
+      for (int sb=0; sb<i_s->forcek.get_size(); sb++) {
+        for (int p=0; p<i_s->forcek(sb).get_size(); p++) {
+          i_s->forcek(sb)(p)=beta(c);
+          c++;
+        }
+      }
+    }
+    {
+      ofstream spr_file("slspring.out");
+      spr_file.setf(ios::fixed);
+      spr_file.precision(sigdig);
+      write_spring_file(spr_file, springsvsl_list, atom_label, maxlpow, dirdep, concpow);
+    }
+
+    {
+      ofstream file("fitsvsl.gnu");
+      LinkedList<BondLengthData> bld;
+      LinkedListIterator<Structure> i_ideal_str(ideal_str_list);
+      LinkedListIterator<Structure> i_unpert_str(unpert_str_list);
+      for ( ; i_ideal_str; i_ideal_str++, i_unpert_str++) {
+	find_nn_range(&bld, *i_ideal_str, *i_unpert_str);
+      }
+      LinkedListIterator<SpringSvsL> i_s(springsvsl_list);
+      for (;i_s; i_s++) {
+	LinkedListIterator<BondLengthData> i_bld(bld);
+	for (;i_bld; i_bld++) {
+	  if (i_s->atom_type[0]==i_bld->atom_type[0] && i_s->atom_type[1]==i_bld->atom_type[1] ) break;
+	  if (i_s->atom_type[1]==i_bld->atom_type[0] && i_s->atom_type[0]==i_bld->atom_type[1] ) break;
+	}
+	if (i_bld) {
+	  ostrstream line;
+	  line << "f_" << atom_label(i_s->atom_type[0]) << "-" << atom_label(i_s->atom_type[1]) << ".dat" << '\0';
+	  unlink(line.str());
+	  file << "set title '" << atom_label(i_s->atom_type[0]) << "-" << atom_label(i_s->atom_type[1]) << "'" << endl;
+	  file << "plot [" << i_bld->minl << ":" << i_bld->maxl << "] ";
+	  for (int sb=0; sb<i_s->forcek.get_size(); sb++) {
+	    if (dirdep==0 && concpow==0) {
+	      for (int p=0; p<i_s->forcek(sb).get_size(); p++) {
+		file << "(" << i_s->forcek(sb)(p) << ")";
+		switch(p) {
+		case 0:
+		  break;
+		case 1:
+		  file << "*x";
+		  break;
+		default:
+		  file << "*x**" << p;
+		}
+		if (p<i_s->forcek(sb).get_size()-1) file << "+";
+	      }
+	      file << " t '" << (sb==0 ? 's' : 'b') << "', ";
+	    }
+	    file << "'" << line.str() << "' u 1:" << (sb==0 ? '2' : '3');
+	    if (sb<i_s->forcek.get_size()-1) file << ",";
+	  }
+	}
+	file << endl;
+	file << "pause -1" << endl;
+      }
+    }
+    {
+      LinkedListIterator<BondForcekData> i_bfd(raw_forcek_data);
+      for (; i_bfd; i_bfd++) {
+	ostrstream line;
+	line << "f_" << atom_label(i_bfd->atom_type[0]) << "-" << atom_label(i_bfd->atom_type[1]) << ".dat" << '\0';
+	{
+	  ofstream datfile(line.str(),ios::app);
+	  datfile << i_bfd->len << " " << i_bfd->forcek(0) << " " << i_bfd->forcek(1) << endl;
+	}
+      }
+    }
+  }
+}
diff --git a/src/fitsvslhelp.hlp b/src/fitsvslhelp.hlp
new file mode 100644
index 0000000..cbf8935
--- /dev/null
+++ b/src/fitsvslhelp.hlp
@@ -0,0 +1,75 @@
+This code determines bond stiffness vs bond length relationship for the purpose
+of calculating vibrational properties (with the svsl code).
+
+It requires the following files as an input.
+1) A lattice file (by default, lat.in, but this can be overridden with the -l option) which 
+   allows the code to determine what chemical bonds are present in the system.
+   The format is as described in the maps documentation (see maps -h).
+2) A list of directories containing structures that will be used to calculate force constants
+   (by default strname.in, but this can be overridden with the -dn option).
+   Each of the listed directory must contain 
+   a) a str.out file containing an ideal unrelaxed structure that will be used to automatically
+      determine the nearest neighbor shell,
+   b) a str_relax.out file containing the relaxed structure that will be used to calculate
+      bond lengths and that the code will perturb in various ways to determine the force constants.
+
+The code can operate in two modes: a structure generation mode and a fitting mode (indicated by the
+-f option).
+
+In structure generation mode:
+
+  All the above input files are needed and the option
+  -er must be specified in order to indicate the size of the supercells generated.
+  The -er option indicates how far from each other a displaced atom must be from
+  its periodic images, the code will infer the smallest supercell satisfying this constraint.
+  Typically, -er should be 3 or 4 times the nearest neighbor distance. All of these distances
+  are measured using the ideal structures (*/str.out).
+
+  The following parameters have reasonable default values which can be overridden:
+   -dr specifies the displacement of the perturbed atom, which is 0.2 Angstrom by default.
+   -ms specifies the maximum (linear) expansion of the structures for the purpose of
+       lengthing the bond lenght. For instance -ms=0.01 (the default) indicates that the
+       supercells will be stretched by up to 1% isotropically.
+   -ns indicates the number of intermediate lattice parameters sampled (by default 2, which is
+       the minimum in order to be able to determine the length dependence of bond stiffness).
+
+After the structure generation step:
+
+  Each of the directory specified in strname.in will contain multiple subdirectories,
+  each of which contains
+    a) the ideal unrelaxed supercell in a str_ideal.out file.
+    b) the relaxed but unperturbed supercell in a str_unpert.out file.
+    c) the actual geometry of perturbed supercell calculation in a str.out file.
+  The appropriate first-principles calculations can be performed using the other utilities in the atat
+  package, such as runstruct_vasp. Of course a corresponding vasp.wrap file must given
+  in order to provide the input parameters for the first-principles calculations.
+  Make sure that these parameters indicate a static run (no relaxations!).
+  After all (or some) of these calculations are done, each subdirectory will contain
+    a force.out file containing the forces acting on each atoms
+    a str_relax.out file containing the atomic positions (in the same order as in force.out)
+
+The fitting mode (-f option) of ftsvsl then needs to be used.
+  The lattice file (e.g. lat.in) must be present and the code will look for all files of the form
+  */force.out and */*/force.out   and the corresponding files */str*.out and */*/str*.out .
+  The code will then use that information to create the length-dependent force constants
+  (this may take a few minutes) and ouputs them in
+     slspring.out
+  Here is an example of the format of this file:
+    Al Al         (gives the type of bond)
+    2             (2 parameters: linear fit is used)
+    50.28971      \\  polynomial coeficients of the stiffness vs length relationship for stretching term
+    7.88973       /  (typically, stiffness is in eV/Angstrom^2 and length is in Angstrom)
+    2             \\
+    6.12722        | idem for bending term
+    -1.01641      /
+    Ti Al          (repeat for each type of chemical bond)
+    3
+    etc.
+  The only option controling this process is -op, which specifies the order of the polynomial
+  used to fit the length dependence (by default -op=1 and a linear fit is used).
+  (Contact the author for information about the -sf option.)
+
+Diagnostic files are also output:
+  fitsvsl.log                     (a log file)
+  fitsvsl.gnu and f_*.dat         (to plot the s vs l relationship)
+
diff --git a/src/fixagg.hh b/src/fixagg.hh
new file mode 100644
index 0000000..4167797
--- /dev/null
+++ b/src/fixagg.hh
@@ -0,0 +1,13 @@
+#ifndef __FIXAGG_H__
+#define __FIXAGG_H__
+
+template<class T>
+class Aggregate {
+public:
+  T x;
+  Aggregate(void) {}
+  Aggregate(const T &r) {x=r;}
+  operator T & () {return x;}
+};
+
+#endif
diff --git a/src/fixcell.c++ b/src/fixcell.c++
new file mode 100644
index 0000000..8f53093
--- /dev/null
+++ b/src/fixcell.c++
@@ -0,0 +1,75 @@
+#include "lattype.h"
+#include "parse.h"
+#include "getvalue.h"
+#include "version.h"
+
+int main(int argc, char *argv[]) {
+  int dohelp=0;
+  int sigdig=6;
+  int noaxes=0;
+  int bravaistype=0;
+  int dummy=0;
+  AskStruct options[]={
+    {"","fixcell " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    //    {"-h","Display more help",BOOLVAL,&dohelp},
+    {"-d","Use all default values",BOOLVAL,&dummy},
+    {"-c","read and print cell in cartesian only (no axes specified)",BOOLVAL,&noaxes},
+    {"-z","Tolerance for finding symmetry operations (default: 1e-3)",REALVAL,&zero_tolerance},
+    {"-b","print bravais lattice type only and conventional (potentially not primitive) cell",BOOLVAL,&bravaistype},
+
+    {"-sig","Number of significant digits to print in output files",INTVAL,&sigdig}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << "Reads a cell from stdin writes a 'symmetrized' version of it to stdout" << endl;
+    return 1;
+  }
+  
+  // read cell;
+  rMatrix3d axes,cell;
+  axes.identity();
+  if (!noaxes) {
+    read_cell(&axes,cin);
+  }
+  for (int i=0; i<3; i++) {
+    rVector3d v;
+    cin >> v;
+    cell.set_column(i,axes*v);
+  }
+  
+  if (fabs(det(cell))<zero_tolerance) ERRORQUIT("Lattice vectors are coplanar.");
+
+  cout.setf(ios::fixed);
+  cout.precision(sigdig);
+
+  if (bravaistype) {
+    AutoString bts;
+    rMatrix3d conv;
+    print_bravais_type(&bts,find_bravais_type(&conv,find_reduced_cell(cell)));
+    cout << bts << endl;
+    cout << "Conventional cell in cartesian:" << endl;
+    for (int i=0; i<3; i++) {
+      cout << conv.get_column(i) << endl;
+    }
+    conv=(!axes)*conv;
+    cout << "Conventional cell in the given coordinate system:" << endl;
+    for (int i=0; i<3; i++) {
+      cout << conv.get_column(i) << endl;
+    }
+  }
+  else {
+    rMatrix3d sym_cell=find_symmetric_cell(cell);
+    if (!noaxes) {
+      for (int i=0; i<3; i++) {
+	cout << axes.get_column(i) << endl;
+      }
+    }
+    sym_cell=(!axes)*sym_cell;
+    for (int i=0; i<3; i++) {
+      cout << sym_cell.get_column(i) << endl;
+    }
+  }
+}
diff --git a/src/fmag.c++ b/src/fmag.c++
new file mode 100644
index 0000000..1fbbed7
--- /dev/null
+++ b/src/fmag.c++
@@ -0,0 +1,127 @@
+#include <fstream.h>
+#include "xtalutil.h"
+#include "getvalue.h"
+#include "parse.h"
+#include "version.h"
+
+Real calc_avg_spin(Real maxspin, Real x) {
+  if (x>=MAXFLOAT) {
+    return(maxspin);
+  }
+  Real num=0.;
+  Real den=0.;
+  for (Real spin=-maxspin; spin<=maxspin+zero_tolerance; spin+=1.) {
+    num+=spin*exp(spin*x);
+    den+=exp(spin*x);
+  }
+  return (num/den);
+}
+
+Real find_avg_spin(Real maxspin, Real x) {
+  if (x>=MAXFLOAT) {
+    return(maxspin);
+  }
+  Real below=0.;
+  Real above=maxspin;
+  while ((above-below)>1e-5) {
+    Real avg=(above+below)/2.;
+    if (calc_avg_spin(maxspin,avg*x)<avg) {
+      above=avg;
+    }
+    else {
+      below=avg;
+    }
+  }
+  return ((above+below)/2.);
+}
+
+Real calc_mag_free_energy(Real maxspin, Real coupling, Real T) {
+  Real E0=-coupling*maxspin*maxspin;
+  if (T<zero_tolerance) {
+    return 0.;
+  }
+  else {
+    Real avg=find_avg_spin(maxspin,coupling/T);
+    Real num=0.;
+    for (Real spin=-maxspin; spin<=maxspin+zero_tolerance; spin+=1.) {
+      num+=exp(coupling*spin*avg/T);
+    }
+    return -T*log(num)-E0;
+  }
+}
+
+int main(int argc, char *argv[]) {
+  char *strfilename="str.out";
+  char *magatom="";
+  Real coupling=0.;
+  Real maxspin=0.5;
+  int sigdig=5;
+  int dummy;
+  Real kboltzman=1.380658e-23/1.60217733e-19; // k_B in eV/K;
+  Real T0=0.;
+  Real T1=2000.;
+  Real dT=100.;
+  if (file_exists("../Trange.in")) {
+    ifstream tfile("../Trange.in");
+    cerr << "Reading Trange.in file." << endl;
+    T0=0;
+    int nT=0;
+    tfile >> T1 >> nT;
+    dT=(T1-T0)/MAX(1,nT-1);
+  }
+
+  AskStruct options[]={
+    {"","Free energy - MAGnetic contribution " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-s","Input file defining the structure (default: str.out)",STRINGVAL,&strfilename},
+    {"-ma","Magnetic atom",STRINGVAL,&magatom},
+    {"-cc","Coupling constant",REALVAL,&coupling},
+    {"-sp","Spin",REALVAL,&maxspin},
+    {"-T0","Minimum temperature (default: 0)",REALVAL,&T0},
+    {"-T1","Maximum temperature (default: 2000)",REALVAL,&T1},
+    {"-dT","Temperature step (default: 100)",REALVAL,&dT},
+    {"-kb","Boltzman's constant (default: in eV/K)",REALVAL,&kboltzman},
+    {"-sig","Number of significant digits to print in output files",INTVAL,&sigdig},
+    {"-d","Use all default values",BOOLVAL,&dummy}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  Structure str;
+  Array<Arrayint> labellookup;
+  Array<AutoString> label;
+  {
+    ifstream strfile(strfilename);
+    if (!strfile) ERRORQUIT("Unable to open structure file");
+    parse_lattice_file(&str.cell, &str.atom_pos, &str.atom_type, &labellookup, &label, strfile);
+    wrap_inside_cell(&str.atom_pos,str.atom_pos,str.cell);
+  }
+  int magindex=-1;
+  for (int at=0; at<labellookup.get_size(); at++) {
+    if (labellookup(at).get_size()!=1) {ERRORQUIT("Not a structure file. Aborting.");}
+    if (strcmp(label(labellookup(at)(0)),magatom)==0) {
+      magindex=at;
+    }
+  }
+  Real nbmag=0.;
+  for (int at=0; at<str.atom_type.get_size(); at++) {
+    if (str.atom_type(at)==magindex) nbmag+=1.;
+  }
+  Real nbmagpair=0.;
+  Real nbpair=0.;
+  Real rnn=find_1nn_radius(str)+zero_tolerance;
+  rMatrix3d invcell=!str.cell;
+  AtomPairIterator p(str.cell,str.atom_pos);
+  for ( ; p.length()<rnn; p++) {
+    if (str.atom_type(which_atom(str.atom_pos,p(0),invcell))==magindex && str.atom_type(which_atom(str.atom_pos,p(1),invcell))==magindex) {nbmagpair+=1.;}
+    nbpair+=1.;
+  }
+
+  cout.setf(ios::fixed);
+  cout.precision(sigdig);
+  for (Real T=T0; T<=T1+zero_tolerance; T+=dT) {
+    Real f=nbmag*calc_mag_free_energy(maxspin,coupling*(nbmagpair/nbpair),kboltzman*T);
+    Real s=nbmag*find_avg_spin(maxspin,coupling*(nbmagpair/nbpair)/(kboltzman*T));
+    cout << T << '\t' << f << '\t' << s << endl;
+  }
+}
diff --git a/src/fxvector.hh b/src/fxvector.hh
new file mode 100644
index 0000000..92c7221
--- /dev/null
+++ b/src/fxvector.hh
@@ -0,0 +1,502 @@
+#ifndef __FXVECTOR_H__
+#define __FXVECTOR_H__
+
+#include <math.h>
+#include "misc.h"
+
+#define RESULT_FORALLi(body) \
+  FixedVector<T,D> result;\
+  for (int i=0; i<D; i++) {\
+    body;\
+  }\
+  return result
+
+#define FORALLi for(int i=0; i<D; i++)
+
+template<class T, int D>
+  class FixedVector {
+  public:
+    T x[D];
+  public:
+/*
+    FixedVector(void) {
+//    FORALLi {x[i]=(T)0;}
+    }
+    FixedVector(const FixedVector<T,D>& a) {
+      FORALLi {x[i]=a.x[i];}
+    }
+    void operator=(const FixedVector<T,D>& a) {
+      FORALLi {x[i]=a.x[i];}
+    }
+*/
+    void set(T *a) {
+      for (int i=0; i<D; i++) {
+	x[i]=a[i];
+      }
+    }
+    T * get_buf(void) {
+      return x;
+    }
+    const T& operator()(int i) const {return x[i];}
+    T& operator()(int i) {return x[i];}
+    const T& operator[](int i) const {return x[i];}
+    T& operator[](int i) {return x[i];}
+    int get_size(void) {return D;}
+    friend int operator==(const FixedVector<T,D>& a, const FixedVector<T,D>& b) {
+      FORALLi {if (a.x[i]!=b.x[i]) return 0;}
+      return 1;
+    }
+    friend int operator!=(const FixedVector<T,D>& a, const FixedVector<T,D>& b) {
+      FORALLi {if (a.x[i]!=b.x[i]) return 1;}
+      return 0;
+    }
+    FixedVector<T,D> operator-(void) const {
+      RESULT_FORALLi( result.x[i]=-x[i] );
+    }
+    friend FixedVector<T,D> operator-(const FixedVector<T,D>& a,const FixedVector<T,D>& b) {
+      RESULT_FORALLi( result.x[i]=a.x[i]-b.x[i] );
+    }
+    friend FixedVector<T,D> operator+(const FixedVector<T,D>& a,const FixedVector<T,D>& b) {
+      RESULT_FORALLi( result.x[i]=a.x[i]+b.x[i] );
+    }
+    friend FixedVector<T,D> operator*(T a,const FixedVector<T,D>& b) {
+      RESULT_FORALLi( result.x[i]=a*b.x[i] );
+    }
+    friend FixedVector<T,D> operator*(const FixedVector<T,D>& b,T a) {
+      RESULT_FORALLi( result.x[i]=b.x[i]*a );
+    }
+    friend FixedVector<T,D> operator/(const FixedVector<T,D>& b,T a) {
+      RESULT_FORALLi( result.x[i]=b.x[i]/a );
+    }
+    friend T operator*(const FixedVector<T,D>& a,const FixedVector<T,D>& b) {
+      T result=(T)0;
+      FORALLi { result+=a.x[i]*b.x[i]; }
+      return result;
+    }
+    friend T norm2(const FixedVector<T,D>& a) {
+      T result=(T)0;
+      FORALLi { result+=a.x[i]*a.x[i]; }
+      return result;
+    }
+    friend Real norm(const FixedVector<T,D>& a) {
+      Real result=0.;
+      FORALLi { result+=(Real)(a.x[i]*a.x[i]); }
+      return sqrt(result);
+    }
+    Real normalize(void) {
+      Real norm=0.;
+      { FORALLi { norm+=(Real)(x[i]*x[i]); } }
+      norm=sqrt(norm);
+      { FORALLi {x[i]=(T)((Real)x[i]/norm);} }
+      return norm;
+    }
+    friend T max_norm(const FixedVector<T,D>& a) {
+      T result=0;
+      FORALLi { if (ABS(a.x[i])>result) result=ABS(a.x[i]); }
+      return result;
+    }
+    friend T l1_norm(const FixedVector<T,D>& a) {
+      T result=0;
+      FORALLi { result+=ABS(a.x[i]); }
+      return result;
+    }
+    void operator+=(const FixedVector<T,D>& a) {
+      FORALLi { x[i]+=a.x[i]; }
+    }
+    void operator-=(const FixedVector<T,D>& a) {
+      FORALLi { x[i]-=a.x[i]; }
+    }
+  };
+
+template<class T>
+  class Vector2d: public FixedVector<T,2> {
+  public:
+    using FixedVector<T,2>::x;
+    Vector2d(void) {}
+    Vector2d(T _x, T _y) {x[0]=_x; x[1]=_y;}
+    Vector2d(const FixedVector<T,2>& a) {
+      x[0]=a.x[0];
+      x[1]=a.x[1];
+    }
+    void operator=(const FixedVector<T,2>& a) {
+      x[0]=a.x[0];
+      x[1]=a.x[1];
+    }
+    //cross product;
+    friend T operator^(const FixedVector<T,2>& a,const FixedVector<T,2>& b) {
+      return a.x[0]*b.x[1]-a.x[1]*b.x[0];
+    }
+  };
+
+template<class T>
+  class Vector3d: public FixedVector<T,3> {
+  public:
+    using FixedVector<T,3>::x;
+    Vector3d(void) {}
+    Vector3d(T _x, T _y, T _z) {x[0]=_x; x[1]=_y; x[2]=_z;}
+    Vector3d(const FixedVector<T,3>& a) {
+      x[0]=a.x[0];
+      x[1]=a.x[1];
+      x[2]=a.x[2];
+    }
+    void operator=(const FixedVector<T,3>& a) {
+      x[0]=a.x[0];
+      x[1]=a.x[1];
+      x[2]=a.x[2];
+    }
+    //cross product;
+    friend Vector3d<T> operator^(const FixedVector<T,3>& a,const FixedVector<T,3>& b) {
+      return Vector3d<T>(
+		      a.x[1]*b.x[2]-a.x[2]*b.x[1],
+		      a.x[2]*b.x[0]-a.x[0]*b.x[2],
+		      a.x[0]*b.x[1]-a.x[1]*b.x[0]
+		      );
+    }
+  };
+
+#ifdef STREAM_VECTOR
+
+#include <iostream.h>
+
+template<class T>
+istream& operator>>(istream& s, Vector2d<T> &v) {
+  s >> v.x[0] >> v.x[1];
+  return s;
+}
+
+template<class T>
+istream& operator>>(istream& s, Vector3d<T> &v) {
+  s >> v.x[0] >> v.x[1] >> v.x[2];
+  return s;
+}
+
+template<class T>
+ostream& operator<<(ostream& s, const FixedVector<T,2> &v) {
+  s << v.x[0] << " " << v.x[1];
+  return s;
+}
+
+template<class T>
+ostream& operator<<(ostream& s, const FixedVector<T,3> &v) {
+  s << v.x[0] << " " << v.x[1] << " " << v.x[2];
+  return s;
+}
+
+#endif
+
+#define RESULT_FORALLij(body) \
+  FixedMatrix<T,D> result;\
+  for (int i=0; i<D; i++) {\
+    for (int j=0; j<D; j++) {\
+      {body;} \
+    } \
+  }\
+  return result
+
+#define FORALLij \
+  for(int i=0; i<D; i++)\
+    for(int j=0; j<D; j++)
+
+template<class T, int D>
+  class FixedMatrix {
+  public:
+    T x[D][D];
+  public:
+/*
+    FixedMatrix(void) {}
+    FixedMatrix(const FixedMatrix<T,D>& a) {
+      FORALLij {x[i][j]=a.x[i][j];}
+    }
+    void operator=(const FixedMatrix<T,D>& a) {
+      FORALLij {x[i][j]=a.x[i][j];}
+    }
+*/
+    void set(T *a) {
+      int k=0;
+      for (int i=0; i<D; i++) {
+	for (int j=0; j<D; j++) {
+	  x[i][j]=a[k];
+	  k++;
+	}
+      }
+    }
+    T& operator()(int i,int j) {return x[i][j];}
+    const T& operator()(int i,int j) const {return x[i][j];}
+    FixedMatrix<T,D> operator-(void) const {
+      RESULT_FORALLij( result.x[i][j]=-x[i][j] );
+    }
+    void set_column(int column, const FixedVector<T,D> &vector) {
+      FORALLi {x[i][column]=vector.x[i];}
+    }
+    void set_row(int row, const FixedVector<T,D> &vector) {
+      FORALLi {x[row][i]=vector.x[i];}
+    }
+    FixedVector<T,D> get_column(int column) const {
+      FixedVector<T,D> result;
+      FORALLi {result.x[i]=x[i][column];}
+      return result;
+    }
+    FixedVector<T,D> get_row(int row) const {
+      FixedVector<T,D> result;
+      FORALLi {result.x[i]=x[row][i];}
+      return result;
+    }
+    void diag(const FixedVector<T,D> &v) {
+      zero();
+      FORALLi {(*this)(i,i)=v(i);}
+    }
+    friend T max_norm(const FixedMatrix<T,D>& a) {
+      T result=0;
+      FORALLij { if (ABS(a.x[i][j])>result) result=ABS(a.x[i][j]); }
+      return result;
+    }
+    friend Real norm(const FixedMatrix<T,D>& a) {
+      Real result=0;
+      FORALLij { result+=(Real)(a.x[i][j]*a.x[i][j]); }
+      return sqrt(result);
+    }
+    friend FixedMatrix<T,D> operator-(const FixedMatrix<T,D>& a,const FixedMatrix<T,D>& b) {
+      RESULT_FORALLij( result.x[i][j]=a.x[i][j]-b.x[i][j] );
+    }
+    friend FixedMatrix<T,D> operator+(const FixedMatrix<T,D>& a,const FixedMatrix<T,D>& b) {
+      RESULT_FORALLij( result.x[i][j]=a.x[i][j]+b.x[i][j] );
+    }
+    friend FixedMatrix<T,D> operator*(T k,const FixedMatrix<T,D>& b) {
+      RESULT_FORALLij( result.x[i][j]=k*b.x[i][j] );
+    }
+    friend FixedMatrix<T,D> operator*(const FixedMatrix<T,D>& b,T k) {
+      RESULT_FORALLij( result.x[i][j]=b.x[i][j]*k );
+    }
+    friend FixedMatrix<T,D> operator/(const FixedMatrix<T,D>& b,T k) {
+      RESULT_FORALLij( result.x[i][j]=b.x[i][j]/k );
+    }
+    friend FixedMatrix<T,D> operator*(const FixedMatrix<T,D>& a,const FixedMatrix<T,D>& b) {
+      RESULT_FORALLij(
+		      result.x[i][j]=(T)0;
+		      for (int k=0; k<D; k++) {
+		      result.x[i][j]+=a.x[i][k]*b.x[k][j];
+		      }
+		      );
+    }
+    friend FixedVector<T,D> operator*(const FixedMatrix<T,D>& m, const FixedVector<T,D>& v) {
+      FixedVector<T,D> result;
+      for (int i=0; i<D; i++) {
+	result.x[i]=(T)0;
+	for (int j=0; j<D; j++) {
+	  result.x[i]+=m.x[i][j]*v.x[j];
+	}
+      }
+      return result;
+    }
+    //transpose;
+    friend FixedMatrix<T,D> operator~(const FixedMatrix<T,D>& a) {
+      RESULT_FORALLij( result.x[i][j]=a.x[j][i] );
+    }
+    void identity(void) {
+      FORALLij {x[i][j]=(i==j ? 1 : 0);}
+    }
+    void zero(void) {
+      FORALLij {x[i][j]=(T)0.;}
+    }
+    friend T trace(const FixedMatrix<T,D>& a) {
+      T sum=(T)0;
+      for (int i=0; i<D; i++) {
+	sum+=a.x[i][i];
+      }
+      return sum;
+    }
+    friend int operator==(const FixedMatrix<T,D>& a, const FixedMatrix<T,D>& b) {
+      FORALLij {if (a.x[i][j]!=b.x[i][j]) return 0;}
+      return 1;
+    }
+  };
+
+template<class T>
+  class Matrix2d: public FixedMatrix<T,2> {
+  public:
+    using FixedMatrix<T,2>::x;
+    Matrix2d(void) {}
+    Matrix2d(const FixedMatrix<T,2>& a) {
+      x[0][0]=a.x[0][0];
+      x[0][1]=a.x[0][1];
+      x[1][0]=a.x[1][0];
+      x[1][1]=a.x[1][1];
+    }
+    Matrix2d(T a, T b, T c, T d) {
+      x[0][0]=a;
+      x[0][1]=b;
+      x[1][0]=c;
+      x[1][1]=d;
+    }
+    void set_diagonal(T a, T b) {
+      FixedMatrix<T,2>::zero();
+      x[0][0]=a;
+      x[1][1]=b;
+    }
+    void operator=(const FixedMatrix<T,2>& a) {
+      x[0][0]=a.x[0][0];
+      x[0][1]=a.x[0][1];
+      x[1][0]=a.x[1][0];
+      x[1][1]=a.x[1][1];
+    }
+    friend T det(const FixedMatrix<T,2>& a) {
+      return a.x[0][0]*a.x[1][1]-a.x[1][0]*a.x[0][1];
+    }
+    //inverse;
+    friend Matrix2d operator!(const FixedMatrix<T,2>& a) {
+      T d=det(a);
+      Matrix2d result;
+      result.x[0][0]= a.x[1][1]/d;
+      result.x[0][1]=-a.x[0][1]/d;
+      result.x[1][0]=-a.x[1][0]/d;
+      result.x[1][1]= a.x[0][0]/d;
+      return result;
+    }
+  };
+
+template<class T>
+  class Matrix3d: public FixedMatrix<T,3> {
+  public:
+    using FixedMatrix<T,3>::x;
+    Matrix3d(void) {}
+    Matrix3d(const FixedMatrix<T,3>& a) {
+      for (int i=0; i<3; i++) {
+	for (int j=0; j<3; j++) {
+	  x[i][j]=a.x[i][j];
+	}
+      }
+    }
+    void set_diagonal(T a, T b, T c) {
+      FixedMatrix<T,3>::zero();
+      x[0][0]=a;
+      x[1][1]=b;
+      x[2][2]=c;
+    }
+    void operator=(const FixedMatrix<T,3>& a) {
+      for (int i=0; i<3; i++) {
+	for (int j=0; j<3; j++) {
+	  x[i][j]=a.x[i][j];
+	}
+      }
+    }
+    friend T det(const FixedMatrix<T,3>& a) {
+      return
+	a.x[0][0] * (a.x[1][1]*a.x[2][2] -a.x[1][2]*a.x[2][1])+
+	a.x[0][1] * (a.x[1][2]*a.x[2][0] -a.x[1][0]*a.x[2][2])+
+	a.x[0][2] * (a.x[1][0]*a.x[2][1] -a.x[1][1]*a.x[2][0]);
+    }
+    //inverse;
+    friend FixedMatrix<T,3> operator!(const FixedMatrix<T,3>& a) {
+      T d=det(a);
+      Matrix3d<T> result;
+      result.x[0][0]=(+a.x[1][1]*a.x[2][2]-a.x[1][2]*a.x[2][1])/d;
+      result.x[0][1]=(-a.x[0][1]*a.x[2][2]+a.x[0][2]*a.x[2][1])/d;
+      result.x[0][2]=(+a.x[0][1]*a.x[1][2]-a.x[0][2]*a.x[1][1])/d;
+      result.x[1][0]=(-a.x[1][0]*a.x[2][2]+a.x[1][2]*a.x[2][0])/d;
+      result.x[1][1]=(+a.x[0][0]*a.x[2][2]-a.x[0][2]*a.x[2][0])/d;
+      result.x[1][2]=(-a.x[0][0]*a.x[1][2]+a.x[0][2]*a.x[1][0])/d;
+      result.x[2][0]=(+a.x[1][0]*a.x[2][1]-a.x[1][1]*a.x[2][0])/d;
+      result.x[2][1]=(-a.x[0][0]*a.x[2][1]+a.x[0][1]*a.x[2][0])/d;
+      result.x[2][2]=(+a.x[0][0]*a.x[1][1]-a.x[0][1]*a.x[1][0])/d;
+      return result;
+    }
+  };
+
+#ifdef STREAM_VECTOR
+
+template<class T>
+ostream& operator<<(ostream& s, const FixedMatrix<T,2> &a) {
+  for (int i=0; i<2; i++) {
+    for (int j=0; j<2; j++) {
+      s << a.x[i][j] << " ";
+    }
+    s << endl;
+  }
+  return s;
+}
+
+template<class T>
+ostream& operator<<(ostream& s, const FixedMatrix<T,3> &a) {
+  for (int i=0; i<3; i++) {
+    for (int j=0; j<3; j++) {
+      s << a.x[i][j] << " ";
+    }
+    s << endl;
+  }
+  return s;
+}
+
+template<class T>
+istream& operator>>(istream& s, Matrix2d<T> &a) {
+  for (int i=0; i<2; i++) {
+    for (int j=0; j<2; j++) {
+      s >> a.x[i][j];
+    }
+  }
+  return s;
+}
+
+template<class T>
+istream& operator>>(istream& s, Matrix3d<T> &a) {
+  for (int i=0; i<3; i++) {
+    for (int j=0; j<3; j++) {
+      s >> a.x[i][j];
+    }
+  }
+  return s;
+}
+
+#endif
+
+template<class T, int D>
+  class BoundingBox {
+  public:
+    FixedVector<T,D> min,max;
+  public:
+    BoundingBox(void) {}
+    BoundingBox(const FixedVector<T,D> &_min,const FixedVector<T,D> &_max): min(_min), max(_max) {}
+    inline void before_update(void);
+    void update(const FixedVector<T,D>& v) {
+      FORALLi {
+	if (v.x[i]<min.x[i]) min.x[i]=v.x[i];
+	if (v.x[i]>max.x[i]) max.x[i]=v.x[i];
+      }
+    }
+    int is_in(const FixedVector<T,D> &v) const {
+      FORALLi {
+	if (v.x[i]<min.x[i]) return 0;
+	if (v.x[i]>max.x[i]) return 0;
+      }
+      return 1;
+    }
+  };
+
+inline void BoundingBox<int,3>::before_update(void) {
+  for (int i=0; i<3; i++) {
+    min.x[i]= MAXINT;
+    max.x[i]=-MAXINT;
+  }
+}
+
+inline void BoundingBox<Real,3>::before_update(void) {
+  for (int i=0; i<3; i++) {
+    min.x[i]= MAXFLOAT;
+    max.x[i]=-MAXFLOAT;
+  }
+}
+
+inline void BoundingBox<int,2>::before_update(void) {
+  for (int i=0; i<2; i++) {
+    min.x[i]= MAXINT;
+    max.x[i]=-MAXINT;
+  }
+}
+
+inline void BoundingBox<Real,2>::before_update(void) {
+  for (int i=0; i<2; i++) {
+    min.x[i]= MAXFLOAT;
+    max.x[i]=-MAXFLOAT;
+  }
+}
+
+#endif
diff --git a/src/gce.c++ b/src/gce.c++
new file mode 100644
index 0000000..e4dc1d8
--- /dev/null
+++ b/src/gce.c++
@@ -0,0 +1,395 @@
+#include <fstream.h>
+#include "parse.h"
+#include "clus_str.h"
+#include "getvalue.h"
+#include "ctype.h"
+#include "version.h"
+#include "plugin.h"
+#include "gceutil.h"
+
+#define MAXMULTIPLET 6
+
+extern char *helpstring;
+
+int main(int argc, char *argv[]) {
+  char *delim="\t";
+  int dohelp=0;
+  Array<Real> maxd(MAXMULTIPLET+1);
+  zero_array(&maxd);
+  char *latticefilename="lat.in";
+  char *strfilename="str.out";
+  int doconc=0;
+  int dosym=0;
+  int doclus=0;
+  int readclusters=0;
+  int sigdig=5;
+  int noempty=0;
+  int nopoint=0;
+  int rndcorr=0;
+  char *ecifile="";
+  int multincl=0;
+  char *corrfunc_label="trigo";
+  char *gce_label="tensor";
+  int printnum=0;
+  AskStruct options[]={
+    {"","Generalized Cluster Expansion " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-h","Display more help",BOOLVAL,&dohelp},
+    {"-2","Maximum distance between two points within a pair",REALVAL,&maxd(2)},
+    {"-3","Maximum distance between two points within a triplet",REALVAL,&maxd(3)},
+    {"-4","Maximum distance between two points within a quadruplet",REALVAL,&maxd(4)},
+    {"-5","Maximum distance between two points within a quintuplet",REALVAL,&maxd(5)},
+    {"-6","Maximum distance between two points within a sextuplet",REALVAL,&maxd(6)},
+    {"-l","Input file defining the lattice   (default: lat.in)",STRINGVAL,&latticefilename},
+    {"-s","Input file defining the structure (default: str.out)",STRINGVAL,&strfilename},
+    {"-pc","Print composition only",BOOLVAL,&doconc},
+    {"-sym","Just find space group",BOOLVAL,&dosym},
+    {"-clus","Just find clusters",BOOLVAL,&doclus},
+    {"-c","Read clusters.out file instead of writing it",BOOLVAL,&readclusters},
+    {"-z","Tolerance for finding symmetry operations (default: 1e-3)",REALVAL,&zero_tolerance},
+    {"-sig","Number of significant digits printed (default: 5)",INTVAL,&sigdig},
+    {"-noe","Do not include empty cluster",BOOLVAL,&noempty},
+    {"-nop","Do not include point cluster(s)",BOOLVAL,&nopoint},
+    {"-rnd","Print correlation of the random state of the same composition as the input structure",BOOLVAL,&rndcorr},
+    {"-eci","Predict quantity using ECI in specified file",STRINGVAL,&ecifile},
+    {"-mi","Multiplicities are already included in ECI file",BOOLVAL,&multincl},
+    {"-crf","Select correlation functions (default: trigo)",STRINGVAL,&corrfunc_label},
+    {"-gce","Select type of Generalized Cluster Expansion (default: tensor)",STRINGVAL,&gce_label},
+    {"-nb","Print structure number",BOOLVAL,&printnum}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+  Structure lattice;
+  Array<Arrayint> labellookup;
+  Array<AutoString> label;
+  rMatrix3d axes;
+  {
+    ifstream latticefile(latticefilename);
+    if (!latticefile) ERRORQUIT("Unable to open lattice file");
+    parse_lattice_file(&lattice.cell, &lattice.atom_pos, &lattice.atom_type, &labellookup, &label, latticefile, &axes);
+    wrap_inside_cell(&lattice.atom_pos,lattice.atom_pos,lattice.cell);
+  }
+  SpaceGroup spacegroup;
+  spacegroup.cell=lattice.cell;
+  find_spacegroup(&spacegroup.point_op,&spacegroup.trans,lattice.cell,lattice.atom_pos,lattice.atom_type);
+  if (contains_pure_translations(spacegroup.point_op,spacegroup.trans)) {
+    cerr << "Warning: unit cell is not primitive." << endl;
+  }
+  {
+    ofstream symfile("sym.out");
+    symfile.setf(ios::fixed);
+    symfile.precision(sigdig);
+    symfile << spacegroup.point_op.get_size() << endl;
+    for (int i=0; i<spacegroup.point_op.get_size(); i++) {
+      symfile << ((!axes)*(spacegroup.point_op(i))*axes) << endl;
+      symfile << ((!axes)*(spacegroup.trans(i))) << endl;
+      symfile << endl;
+    }
+  }
+  if (dosym) return 0;
+  int nbsite=0;
+  for (nbsite=0; nbsite<lattice.atom_pos.get_size(); nbsite++) {
+    if (labellookup(lattice.atom_type(nbsite)).get_size()==1) break;
+  }
+  if (nbsite==0) ERRORQUIT("Need at least one site with multiple species in lattice file.");
+  Structure lattice_only;
+  lattice_only.cell=lattice.cell;
+  lattice_only.atom_pos.resize(nbsite);
+  lattice_only.atom_type.resize(nbsite);
+  for (int i=0; i<lattice_only.atom_pos.get_size(); i++) {
+    lattice_only.atom_pos(i) =lattice.atom_pos(i);
+    lattice_only.atom_type(i)=lattice.atom_type(i);
+  }
+  Structure lat_func=lattice_only;
+  for (int at=0; at<lat_func.atom_type.get_size(); at++) {
+    lat_func.atom_type(at)=labellookup(lat_func.atom_type(at)).get_size();
+  }
+
+  LinkedList<GeneralizedCluster> clusterlist;
+  if (doconc) {
+    ofstream file("atoms.out");
+    for (int i=0; i<label.get_size(); i++) {
+      file << label(i) << endl;
+    }
+  }
+  else {
+    if (!readclusters) {
+      int maxp=MAXMULTIPLET;
+      while (maxd(maxp)==0 && maxp>0) maxp--;
+      if (maxp==0) ERRORQUIT("Specify -2=range -3=range etc.");
+      Array<MultiClusterBank *> pclusterbanks(maxp+1);
+      Array<int> nbcluster(maxp+1);
+      pclusterbanks(1)=new MultiClusterBank(lat_func,1,spacegroup);
+      nbcluster(1)=pclusterbanks(1)->get_cluster_list().get_size();
+      for (int m=2; m<=maxp; m++) {
+	pclusterbanks(m)=new MultiClusterBank(lat_func,m,spacegroup);
+	if (maxd(m)>0) {
+	  while (get_length_quick((*pclusterbanks(m))->clus)<maxd(m)+zero_tolerance) (*pclusterbanks(m))++;
+	}
+	nbcluster(m)=pclusterbanks(m)->get_current_index();
+      }
+      if (!check_plug_in(SymmetryObeyingObject(),gce_label)) {
+	ERRORQUIT("Wrong GCE label. Aborting");
+      }
+      SymmetryObeyingObject *pdummysymobj=GenericPlugIn<SymmetryObeyingObject>::create(gce_label);
+
+      if (! noempty) {
+	LinkedList<SymmetryObeyingObject> listobj;
+	pdummysymobj->find_basis(&listobj, spacegroup);
+	LinkedListIterator<SymmetryObeyingObject> i(listobj);
+	for( ; i; i++) {
+	  clusterlist << new GeneralizedCluster(MultiCluster(0),i);
+	}
+	listobj.detach_all();
+      }
+      for (int m=(nopoint ? 2 : 1); m<=maxp; m++) {
+	pclusterbanks(m)->reset();
+	for (int c=0; c<nbcluster(m); c++) {
+	  SpaceGroup subgroup;
+	  find_clusters_symmetry(&subgroup, *pclusterbanks(m),spacegroup);
+	  LinkedList<SymmetryObeyingObject> listobj;
+	  pdummysymobj->find_basis(&listobj, subgroup);
+	  LinkedListIterator<SymmetryObeyingObject> i(listobj);
+	  for( ; i; i++) {
+	    clusterlist << new GeneralizedCluster(*pclusterbanks(m),i);
+	  }
+	  listobj.detach_all();
+	  (*pclusterbanks(m))++;
+	}
+	delete pclusterbanks(m);
+      }
+      delete pdummysymobj;
+      {
+	ofstream clusterfile("clusters.out");
+	clusterfile.setf(ios::fixed);
+	clusterfile.precision(sigdig);
+	LinkedListIterator<GeneralizedCluster> icluster(clusterlist);
+	for ( ; icluster; icluster++) {
+	  int mult=calc_multiplicity(icluster->clus, spacegroup.cell, spacegroup.point_op, spacegroup.trans);
+	  clusterfile << mult << endl;
+	  clusterfile << get_length_quick(icluster->clus.clus) << endl;
+	  clusterfile << icluster->clus.clus.get_size() << endl;
+	  for (int i=0; i<icluster->clus.clus.get_size(); i++) {
+	    clusterfile << ((!axes)*(icluster->clus.clus(i))) << " " << icluster->clus.site_type(i) << " " << icluster->clus.func(i) <<  endl;
+	  }
+	  clusterfile << gce_label << endl;
+	  icluster->psymobj->write(clusterfile);
+	  clusterfile << endl;
+	}
+      }
+    }
+    else {
+      ifstream clusterfile("clusters.out");
+      if (!clusterfile) ERRORQUIT("Unable to open clusters.out file");
+      read_clusters_and_eci(&clusterlist,NULL,clusterfile,clusterfile,axes);
+    }
+    if (doclus) return 0;
+  }
+
+  // calccorr;
+
+  LinkedList<Array<GeneralizedCluster> > eq_clusterlist;
+  LinkedListIterator<GeneralizedCluster> icluster(clusterlist);
+  for ( ; icluster; icluster++) {
+    Array<GeneralizedCluster> *pmulticlus=new Array<GeneralizedCluster>;
+    find_equivalent_clusters(pmulticlus, *icluster, spacegroup.cell, spacegroup.point_op, spacegroup.trans);
+    eq_clusterlist << pmulticlus;
+  }
+  
+  // initialize a table of correlation functions;
+  if (!check_plug_in(CorrFuncTable(),corrfunc_label)) {
+    ERRORQUIT("Aborting: invalid correlation function label");
+  }
+  CorrFuncTable *pcorrfunc=GenericPlugIn<CorrFuncTable>::create(corrfunc_label);
+  pcorrfunc->init_from_site_type_list(labellookup);
+
+  Array<Real> eci;
+  if (strlen(ecifile)>0) {
+    ifstream file(ecifile);
+    if (!file) ERRORQUIT("Unable to open ECI file.");
+    LinkedList<Real> ecilist;
+    while (skip_delim(file)) {
+      Real e;
+      file >> e;
+      ecilist << new Real(e);
+    }
+    LinkedList_to_Array(&eci,ecilist);
+    if (clusterlist.get_size()!=eci.get_size()) ERRORQUIT("Number of ECI does not match number of clusters."); 
+  }
+
+  Structure str;
+  ifstream strfile(strfilename);
+  if (!strfile) ERRORQUIT("Unable to open structure file");
+  int strnum=1;
+  while (!strfile.eof()) {
+    parse_structure_file(&str.cell,&str.atom_pos,&str.atom_type,label,strfile);
+    skip_to_next_structure(strfile);
+    wrap_inside_cell(&str.atom_pos,str.atom_pos,str.cell);
+
+    ofstream logfile("corrdump.log");
+    logfile.setf(ios::fixed);
+    logfile.precision(sigdig);
+    rMatrix3d supercell=(!lattice.cell)*str.cell;
+    rMatrix3d rounded_supercell=to_real(to_int(supercell));
+    rMatrix3d transfo=lattice.cell*rounded_supercell*(!str.cell);
+    logfile << "strain=" << endl << (FixedMatrix<Real,3> &)transfo << endl;
+    str.cell=transfo*str.cell;
+    for (int i=0; i<str.atom_pos.get_size(); i++) {
+      str.atom_pos(i)=transfo*str.atom_pos(i);
+    }
+
+    Structure ideal_str;
+    ideal_str.cell=str.cell;
+    find_all_atom_in_supercell(&ideal_str.atom_pos,&ideal_str.atom_type, lattice_only.atom_pos,lattice_only.atom_type,lattice_only.cell, ideal_str.cell);
+
+    Array<int> spin(ideal_str.atom_type.get_size());
+    zero_array(&spin);
+
+    for (int i=0; i<str.atom_pos.get_size(); i++) {
+      Real min_d=MAXFLOAT;
+      int best_j,best_k;
+      for (int j=0; j<str.atom_pos.get_size(); j++) {
+	for (int k=0; k<ideal_str.atom_pos.get_size(); k++) {
+	  if (str.atom_type(j)!=-1 && ideal_str.atom_type(k)!=-1) {
+	    if (is_in_array(labellookup(ideal_str.atom_type(k)),str.atom_type(j))) {
+	      rVector3d v=ideal_str.atom_pos(k)-str.atom_pos(j);
+	      v=ideal_str.cell*cylinder((!ideal_str.cell)*v);
+	      Real d=norm(v);
+	      if (d<min_d) {
+		best_j=j;
+		best_k=k;
+		min_d=d;
+	      }
+	    }
+	  }
+	}
+      }
+      if (min_d!=MAXFLOAT) {
+	logfile << label(str.atom_type(best_j)) << " atom at " << ((!axes)*(str.atom_pos(best_j))) << " mapped onto lattice site at " << ((!axes)*(ideal_str.atom_pos(best_k))) << " distance= " << min_d << endl;
+	spin(best_k)=index_in_array(labellookup(ideal_str.atom_type(best_k)),str.atom_type(best_j));
+	str.atom_type(best_j)=-1;
+	ideal_str.atom_type(best_k)=-1;
+      }
+    }
+    int vac;
+    for (vac=0; vac<label.get_size(); vac++) {
+      if (strcmp(label(vac),"Vac")==0) break;
+      if (strcmp(label(vac),"Va")==0) break;
+    }
+    for (int k=0; k<ideal_str.atom_pos.get_size(); k++) {
+      if (ideal_str.atom_type(k)!=-1) {
+	if (!is_in_array(labellookup(ideal_str.atom_type(k)),vac)) ERRORQUIT("Unexpected vacancy");
+	spin(k)=index_in_array(labellookup(ideal_str.atom_type(k)),vac);
+	logfile << "Vacancy at " << ((!axes)*(ideal_str.atom_pos(k))) << endl;
+      }
+    }
+    ideal_str.atom_type=spin;
+    
+    for (int i=0; i<str.atom_type.get_size(); i++) {
+      if (str.atom_type(i)!=-1) {
+	logfile << label(str.atom_type(i)) << " atom ignored at " << ((!axes)*(str.atom_pos(i))) << endl;
+      }
+    }
+    
+    cout.setf(ios::fixed);
+    //    cout.setf(ios::showpos);
+    cout.precision(sigdig);
+    if (printnum) cout << strnum << delim;
+    strnum++;
+    Real pred=0.;
+    if (doconc) {
+      Array<Real> conc;
+      Structure cstr(ideal_str);
+      fix_atom_type(&cstr,lattice,labellookup,0);
+      calc_concentration(&conc,lattice,labellookup,cstr);
+      for (int i=0; i<conc.get_size(); i++) {
+	cout << conc(i) << " ";
+      }
+    }
+    else if (rndcorr) {
+      ERRORQUIT("Not implemented!");
+      /*
+      LinkedList<Real> pointcorr;
+      LinkedListIterator<Array<GeneralizedCluster> > ipcluster(eq_clusterlist);
+      for ( ; ipcluster; ipcluster++) {
+	if ((*ipcluster)(0).clus.get_size() > 1) break;
+	if ((*ipcluster)(0).clus.get_size()==1) {
+	  pointcorr << new Real(calc_correlation(ideal_str, *ipcluster, spacegroup.cell, *pcorrfunc));
+	}
+      }
+      int ieci=0;
+      LinkedListIterator<GeneralizedCluster> icluster(clusterlist);
+      LinkedListIterator<Array<GeneralizedCluster> > ieqcluster(eq_clusterlist);
+      for ( ; icluster; icluster++, ieqcluster++, ieci++) {
+	Real rho=1.;
+	for (int s=0; s<icluster->clus.get_size(); s++) {
+	  LinkedListIterator<GeneralizedCluster> ipcluster(clusterlist);
+	  while (ipcluster->clus.get_size()==0) {ipcluster++;}
+	  LinkedListIterator<Real> ipcorr(pointcorr);
+	  while (1) {
+	    if (ipcluster->site_type(0)==icluster->site_type(s) && ipcluster->func(0)==icluster->func(s)) {
+	      if (equivalent_by_symmetry(ipcluster->clus(0),icluster->clus(s),spacegroup.cell,spacegroup.point_op,spacegroup.trans)) {
+		break;
+	      }
+	    }
+	    ipcluster++;
+	    ipcorr++;
+	  }
+	  rho*=(*ipcorr);
+	}
+	if (strlen(ecifile)>0) {
+	  pred+=eci(ieci)*(multincl ? 1 : ieqcluster->get_size())*rho;
+	}
+	else {
+	  cout << rho << delim;
+	}
+      }
+      */
+    }
+    else {
+      SymmetryObeyingObject *pdummysymobj=GenericPlugIn<SymmetryObeyingObject>::create(gce_label);
+      LinkedList<SymmetryObeyingObject> rholist;
+      SymmetryObeyingObject *ppred=pdummysymobj->clone();
+      ppred->zero();
+      int ieci=0;
+      LinkedListIterator<Array<GeneralizedCluster> > icluster(eq_clusterlist);
+      for ( ; icluster; icluster++, ieci++) {
+	SymmetryObeyingObject *prho=pdummysymobj->clone();
+	calc_correlation(prho, ideal_str, *icluster, spacegroup.cell, *pcorrfunc);
+	rholist << prho;
+        if (strlen(ecifile)>0) {
+	  ppred->add(prho,eci(ieci)*(multincl ? 1 : icluster->get_size()));
+	}
+      }
+      Array<Real> dummydata;
+      ppred->get_data(&dummydata);
+      int dimsymobj=dummydata.get_size();
+
+      if (strlen(ecifile)>0) {
+	ppred->write(cout);
+      }
+      else {
+	for (int i=0; i<dimsymobj; i++) {
+	  LinkedListIterator<Array<GeneralizedCluster> > icluster(eq_clusterlist);
+	  LinkedListIterator<SymmetryObeyingObject> irholist(rholist);
+	  for (; icluster; icluster++, irholist++) {
+	    Array<Real> data;
+	    irholist->get_data(&data);
+	    cout << data(i) << delim;
+	  }
+	  if (i<dimsymobj-1) {cout << endl;}
+	}
+      }
+      delete ppred;
+      delete pdummysymobj;
+    }
+    cout << endl;
+  }
+
+}
+
diff --git a/src/gcehelp.hlp b/src/gcehelp.hlp
new file mode 100644
index 0000000..feeef00
--- /dev/null
+++ b/src/gcehelp.hlp
@@ -0,0 +1,198 @@
+->What does this program do?
+
+1) It reads the lattice file (specified by the -l option). (See format below.)
+
+2) It determines the space group of this lattice and
+   writes it to the sym.out file.
+
+3) It finds all symmetrically distinct clusters-'object' pairs that satisfy the
+   conditions specified by the options -2 through -6.
+   For instance, if -2=2.1 -3=1.1 is specified,
+   only pair clusters shorter than 2.1 units and triplet clusters containing
+   no pairs longer than 1.1 will be selected.
+   This produces a generalized cluster expansion (GCE) representating a relationship
+   between a property of type 'object' and a crystal structure.
+   The 'object' can be anything obeying well-defined symmetry rules.
+   By default the 'object' is a tensor of rank defined in the file gcetensor.in (see below for format).
+
+4) It writes all clusters found to clusters.out.
+   If the -c option is specified, clusters are read from clusters.out instead.
+
+5) It reads the structure file (specified by the -s option).
+
+6) It determines, for that structure, the correlations associated with all
+   the clusters chosen earlier.
+   This information is then output on one line, in the same order as in the
+   clusters.out file. See below for conventions used to calculate correlations.
+
+7) It writes the files corrdump.log containting the list of all adjustements
+   needed to map the (possibly relaxed) structure onto the ideal lattice.
+
+->File formats
+
+Lattice and structure files
+
+Both the lattice and the structure files have a similar structure.
+First, the coordinate system a,b,c is specified, either as
+[a] [b] [c] [alpha] [beta] [gamma]
+or as:
+[ax] [ay] [az]
+[bx] [by] [bz]
+[cx] [cy] [cz]
+Then the lattice vectors u,v,w are listed, expressed in the coordinate system
+just defined:
+[ua] [ub] [uc]
+[va] [vb] [vc]
+[wa] [wb] [wc]
+Finally, atom positions and types are given, expressed in the same coordinate system
+as the lattice vectors:
+[atom1a] [atom1b] [atom1c] [atom1type]
+[atom2a] [atom2b] [atom2c] [atom1type]
+etc.
+
+In the lattice file:
+-The atom type is a comma-separated list of the atomic
+ symbols of the atoms that can sit the lattice site.
+-The first symbol listed is assigned a spin of -1.
+-When only one symbol is listed, this site is ignored for the purpose
+ of calculating correlations, but not for determining symmetry.
+-The atomic symbol 'Vac' is used to indicate a vacancy.
+
+In the structure file:
+-The atom type is just a single atomic symbol
+ (which, of course, has to be among the atomic symbols given in the
+ lattice file).
+-Vacancies do not need to be specified.
+
+Examples
+
+The fcc lattice of the Cu-Au system:
+1 1 1 90 90 90
+0   0.5 0.5
+0.5 0   0.5
+0.5 0.5 0
+0 0 0 Cu,Au
+
+The Cu3Au L1_2 structure:
+1 1 1 90 90 90
+1 0 0
+0 1 0
+0 0 1
+0   0   0   Au
+0.5 0.5 0   Cu
+0.5 0   0.5 Cu
+0   0.5 0.5 Cu
+
+A lattice for the Li_x Co_y Al_(1-y) O_2 system:
+0.707 0.707 6.928 90 90 120
+ 0.3333  0.6667 0.3333
+-0.6667 -0.3333 0.3333
+ 0.3333 -0.3333 0.3333
+ 0       0      0       Li,Vac
+ 0.3333  0.6667 0.0833  O
+ 0.6667  0.3333 0.1667  Co,Al
+ 0       0      0.25    O
+
+File format of gcetensor.in
+
+[rank]
+[list of pairs of indices indicating which simultaneous index permutations leave the tensor invariant]
+[next list, etc...]
+
+Examples
+  for strain or stress:
+  2
+  0 1
+
+  for elastic constants:
+  4
+  0 1
+  2 3
+  0 2 1 3
+
+Symmetry file format (sym.out)
+
+[number of symmetry operations]
+
+3x3 matrix: point operation
+
+1x3 matrix: translation
+
+repeat, etc.
+
+Note that if you enter more than one unit cell of the lattice,
+sym.out will contain some pure translations as symmetry elements.
+
+Cluster file format (clusters.out)
+
+for each cluster:
+[multiplicity]
+[length of the longest pair within the cluster]
+[number of points in cluster]
+[coordinates of 1st point] [number of possible species-2] [cluster function]
+[coordinates of 2nd point] [number of possible species-2] [cluster function]
+etc.
+[keyword describing type 'object' in the GCE, for instance: tensor]
+['object' data]
+
+repeat, etc.
+
+
+When the 'object' is a tensor the 'object' data is:
+[rank]
+[3's repeated 'rank' times]
+[3^rank]
+[elements of the tensor]
+
+
+(Multiplicity and length are ignored when reading in the clusters.out file.)
+For each 'point' the following convention apply
+-The coordinates are expressed in the coordinate system given in
+ the first line (or the first 3 lines) of the lat.in file.
+-The 'number of possible species' distinguishes between binaries, ternaries, etc...
+ Since each site can accomodate any number of atom types,
+ this is specified for each point of the cluster.
+-In multicomponent system, the cluster function are numbered from 0 to number of possible species-2.
+In the simple of a binary system [number of possible species-2] [cluster function] are just 0 0.
+For a ternary, the possible values are 1 0 and 1 1.
+All the utilities that are not yet multicomponent-ready just ignore the entries [number of possible species-2] [cluster function].
+
+Convention used to calculate the correlations:
+  The cluster functions in a m-component system are defined as
+   function '0' : -cos(2*PI*  1  *s/m)
+   function '1' : -sin(2*PI*  1  *s/m)
+                             .
+                             .
+                             .
+                  -cos(2*PI*[m/2]*s/m)
+                  -sin(2*PI*[m/2]*s/m)   <--- the last sin( ) is omitted if m is even
+  where the occupation variable s can take any values in {0,...,m-1}
+  and [...] denotes the 'round down' operation.
+  Note that, these functions reduce to the single function (-1)^s in the binary case.
+
+Special options:
+
+-sym:  Just find the space group and then abort.
+-clus: Just find space group and clusters and then abort.
+-z:    To find symmetry operations, atoms are considered to lie on
+       top of one another when they are less than this much apart.
+-sig:  Number of significant digits printed.
+
+
+->Cautions
+
+When vacancies are specified, the program may not be able to warn
+you that the structure and the lattice just don't fit.
+Carefully inspect the corrdump.log file!
+
+If the structure has significant cell shape relaxations, the program
+will be unable to find how it relates to the ideal lattice.
+The problem gets worse as the supercell size of the structure gets
+bigger.
+
+There is no limit on how far an atom in a structure can be from
+the ideal lattice site. The program first finds the atom that can
+be the most unambiguously assigned to a lattice site. It then
+finds the next best assignement and so on. This is actually a
+pretty robust way to do this. But keep in mind that the -z option
+does NOT control this process.
diff --git a/src/gceutil.c++ b/src/gceutil.c++
new file mode 100644
index 0000000..c45593b
--- /dev/null
+++ b/src/gceutil.c++
@@ -0,0 +1,193 @@
+#include "gceutil.h"
+#include <fstream.h>
+#include "tensorsym.h"
+#include "parse.h"
+
+GenericPlugIn<SymmetryObeyingObject> *GenericPlugIn<SymmetryObeyingObject>::list=NULL;
+SpecificPlugIn<SymmetryObeyingObject,TensorSymmetryObeyingObject> TensorSymmetryObeyingObjectPlugIn("tensor");
+
+int TensorSymmetryObeyingObject::rank=-1;
+Array<Array<int> > TensorSymmetryObeyingObject::flip(0);
+
+TensorSymmetryObeyingObject::TensorSymmetryObeyingObject(void): SymmetryObeyingObject(), tensor() {
+  if (rank==-1) {
+    ifstream file("gcetensor.in");
+    if (!file) {ERRORQUIT("Cannot open gcetensor.in to read rank of tensor");}
+    file >> rank;
+    skip_delim(file);
+    LinkedList<Array<int> > list;
+    while (!file.eof()) {
+      skip_delim(file);
+      LinkedList<int> rowcollist;
+      while (!is_eol(file)) {
+	int row=-1,col=-1;
+	file >> row >> col;
+	if (row==-1 || col==-1) {ERRORQUIT("Error reading gcetensor.in");}
+        rowcollist << new int(row) << new int(col);
+      }
+      Array<int> rowcol;
+      LinkedList_to_Array(&rowcol,rowcollist);
+      if (rowcol.get_size()==0) break;
+      list << new Array<int>(rowcol);
+    }
+    LinkedList_to_Array(&flip,list);
+  }
+  Array<int> size(rank);
+  fill_array(&size,3);
+  tensor.resize(size);
+  tensor.zero();
+}
+
+TensorSymmetryObeyingObject::TensorSymmetryObeyingObject(const rTensor &t): SymmetryObeyingObject(), tensor() {
+  tensor=t;
+}
+
+void TensorSymmetryObeyingObject::find_basis(LinkedList<SymmetryObeyingObject> *plistobj, const SpaceGroup &space_group) {
+  Array<rTensor> basis;
+  find_symmetric_basis(&basis,rank,space_group,flip);
+  for (int i=0; i<basis.get_size(); i++) {
+    (*plistobj) << new TensorSymmetryObeyingObject(basis(i));
+  }
+}
+
+void TensorSymmetryObeyingObject::zero(void) {
+  tensor.zero();
+}
+
+SymmetryObeyingObject* TensorSymmetryObeyingObject::clone(void) {
+  return new TensorSymmetryObeyingObject(tensor);
+}
+
+void TensorSymmetryObeyingObject::apply_symmetry(const rMatrix3d &point_op, const rVector3d &trans) {
+  rTensor tmp=tensor;
+  ::apply_symmetry(&tensor, point_op,tmp);
+}
+
+void TensorSymmetryObeyingObject::add(SymmetryObeyingObject *pobj, Real mult) {
+  rTensor t=((TensorSymmetryObeyingObject*)pobj)->tensor;
+  t*=mult;
+  tensor+=t;
+}
+
+void TensorSymmetryObeyingObject::get_data(Array<Real> *pdata) {
+  *pdata=tensor.vectorize();
+}
+
+void TensorSymmetryObeyingObject::write(ostream &file) {
+  file << tensor.get_size();
+  file << tensor.vectorize();
+}
+
+void TensorSymmetryObeyingObject::read(istream &file) {
+  Array<int> size;
+  file >> size;
+  tensor.resize(size);
+  file >> tensor.vectorize();
+}
+
+// gce begin
+
+void find_equivalent_clusters(Array<GeneralizedCluster> *pclusters, const GeneralizedCluster &cluster,
+                      const rMatrix3d &cell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans) {
+  rMatrix3d inv_cell=!cell;
+  LinkedList<GeneralizedCluster> list;
+  for (int op=0; op<point_op.get_size(); op++) {
+    GeneralizedCluster *ptransfo_cluster=new GeneralizedCluster();
+    apply_symmetry(&(ptransfo_cluster->clus),point_op(op),trans(op),cluster.clus);
+    ptransfo_cluster->psymobj=cluster.psymobj->clone();
+    ptransfo_cluster->psymobj->apply_symmetry(point_op(op),trans(op));
+    LinkedListIterator<GeneralizedCluster> i(list);
+    for ( ; i; i++) {
+      if (equivalent_mod_cell(i->clus,ptransfo_cluster->clus,inv_cell)) break;
+    }
+    if (!i) {
+      list << ptransfo_cluster;
+    }
+    else {
+      delete ptransfo_cluster;
+    }
+  }
+  LinkedList_to_Array(pclusters,list);
+}
+
+int calc_multiplicity(const GeneralizedCluster &cluster,
+                              const rMatrix3d &cell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans) {
+  Array<GeneralizedCluster> equiv;
+  find_equivalent_clusters(&equiv, cluster,cell,point_op,trans);
+  return equiv.get_size();
+}
+
+void calc_correlation(SymmetryObeyingObject *gencorr, const Structure &str, const Array<GeneralizedCluster> &clusters, const rMatrix3d &cell, const Array<Array<Array<Real> > > &corrfunc) {
+  SymmetryObeyingObject *accum=gencorr->clone();
+  accum->zero();
+  int count=0;
+  rMatrix3d inv_strcell=!str.cell;
+  LatticePointInCellIterator t(cell,str.cell);
+  for ( ;t; t++) {
+    for (int c=0; c<clusters.get_size(); c++) {
+      Real sigma=1.;
+      for (int at=0; at<clusters(c).clus.clus.get_size(); at++) {
+	Real spin=corrfunc(clusters(c).clus.site_type(at))(clusters(c).clus.func(at))(str.atom_type(which_atom(str.atom_pos,t+clusters(c).clus.clus(at),inv_strcell)));
+        sigma=sigma*spin;
+      }
+      accum->add(clusters(c).psymobj,sigma);
+      count++;
+    }
+  }
+  gencorr->zero();
+  gencorr->add(accum,1./(Real)count);
+}
+
+void calc_correlation(SymmetryObeyingObject *gencorr, const Structure &str, const GeneralizedCluster &cluster,
+                      const rMatrix3d &cell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans, const Array<Array<Array<Real> > > &corrfunc) {
+  Array<GeneralizedCluster> clusters;
+  find_equivalent_clusters(&clusters, cluster, cell, point_op, trans);
+  calc_correlation(gencorr,str,clusters,cell,corrfunc);
+}
+
+// gce end
+
+Real read_clusters_and_eci(LinkedList<GeneralizedCluster> *clusterlist, LinkedList<Real> *ecilist,
+                           istream &clusterfile, istream &ecifile, const rMatrix3d &axes) {
+   Real maxlen=0.;
+   while (1) {
+      Real mult;
+      clusterfile >> mult;
+      if (clusterfile.eof()) break;
+      Real len;
+      clusterfile >> len;
+      int nbpt;
+      clusterfile >> nbpt;
+      clusterfile.get();
+      MultiCluster cluster(nbpt);
+      for (int j=0; j<nbpt; j++) {
+        char buf[MAX_LINE_LEN];
+	buf[0]=0;
+	while (strlen(buf)==0) {
+	  clusterfile.get(buf,MAX_LINE_LEN-1);
+	  clusterfile.get();
+	}
+	istrstream line(buf);
+        line >> cluster.clus(j);
+        cluster.clus(j)=axes*(cluster.clus(j));
+        line >> cluster.site_type(j) >> cluster.func(j);
+	  if (!line) {
+          cluster.site_type(j)=0;
+          cluster.func(j)=0;
+	  }
+      }
+      AutoString gce_label;
+      get_string(&gce_label,clusterfile,"\n");
+      SymmetryObeyingObject *psymobj=GenericPlugIn<SymmetryObeyingObject>::create(gce_label);
+      psymobj->read(clusterfile);
+      GeneralizedCluster *pcluster=new GeneralizedCluster(cluster,psymobj);
+      (*clusterlist) << pcluster;
+      maxlen=MAX(maxlen,get_cluster_length(cluster.clus));
+      if (ecilist) {
+	Real cur_eci;
+	ecifile >> cur_eci;
+	(*ecilist) << new Real(cur_eci);
+      }
+    }
+  return maxlen;
+}
diff --git a/src/gceutil.hh b/src/gceutil.hh
new file mode 100644
index 0000000..7655cf8
--- /dev/null
+++ b/src/gceutil.hh
@@ -0,0 +1,62 @@
+#ifndef __GCEUTIL_H__
+#define __GCEUTIL_H__
+
+#include "plugin.h"
+#include "findsym.h"
+#include "tensor.h"
+
+class SymmetryObeyingObject {
+public:
+  SymmetryObeyingObject(void) {}
+  virtual void find_basis(LinkedList<SymmetryObeyingObject> *plistobj, const SpaceGroup &space_group) {}
+  virtual void zero(void) {}
+  virtual SymmetryObeyingObject* clone(void) {return NULL;}
+  virtual void apply_symmetry(const rMatrix3d &point_op, const rVector3d &trans) {}
+  virtual void add(SymmetryObeyingObject *pobj, Real mult) {}
+  virtual void get_data(Array<Real> *pdata) {}
+  virtual void write(ostream &file) {}
+  virtual void read(istream &file) {}
+};
+
+class GeneralizedCluster {
+public:
+  MultiCluster clus;
+  SymmetryObeyingObject *psymobj;
+public:
+  GeneralizedCluster(void): clus() {psymobj=NULL;}
+  GeneralizedCluster(const GeneralizedCluster &gc): clus(gc.clus) {if (!gc.psymobj) {psymobj=NULL;} else {psymobj=gc.psymobj->clone();}}
+  void operator=(const GeneralizedCluster &gc) {clus=gc.clus; if (!gc.psymobj) {psymobj=NULL;} else {psymobj=gc.psymobj->clone();}}
+  ~GeneralizedCluster() {delete psymobj;}
+  GeneralizedCluster(const MultiCluster &_clus, SymmetryObeyingObject *_psymobj): clus(_clus) {psymobj=_psymobj;}
+};
+
+class TensorSymmetryObeyingObject: public SymmetryObeyingObject {
+public:
+  static int rank;
+  static Array<Array<int> > flip;
+  rTensor tensor;
+public:
+  TensorSymmetryObeyingObject(void);
+  TensorSymmetryObeyingObject(const rTensor &t);
+  void find_basis(LinkedList<SymmetryObeyingObject> *plistobj, const SpaceGroup &space_group);
+  void zero(void);
+  SymmetryObeyingObject* clone(void);
+  void apply_symmetry(const rMatrix3d &point_op, const rVector3d &trans);
+  void add(SymmetryObeyingObject *pobj, Real mult=1);
+  void get_data(Array<Real> *pdata);
+  void write(ostream &file);
+  void read(istream &file);
+};
+
+void find_equivalent_clusters(Array<GeneralizedCluster> *pclusters, const GeneralizedCluster &cluster,
+			      const rMatrix3d &cell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans);
+int calc_multiplicity(const GeneralizedCluster &cluster,
+		      const rMatrix3d &cell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans);
+void calc_correlation(SymmetryObeyingObject *gencorr, const Structure &str, const Array<GeneralizedCluster> &clusters, const rMatrix3d &cell, const Array<Array<Array<Real> > > &corrfunc);
+void calc_correlation(SymmetryObeyingObject *gencorr, const Structure &str, const GeneralizedCluster &cluster,
+                      const rMatrix3d &cell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans, const Array<Array<Array<Real> > > &corrfunc);
+
+Real read_clusters_and_eci(LinkedList<GeneralizedCluster> *clusterlist, LinkedList<Real> *ecilist,
+                           istream &clusterfile, istream &ecifile, const rMatrix3d &axes);
+
+#endif
diff --git a/src/gencs.c++ b/src/gencs.c++
new file mode 100644
index 0000000..530d3b3
--- /dev/null
+++ b/src/gencs.c++
@@ -0,0 +1,128 @@
+#include <fstream.h>
+#include "parse.h"
+#include "clus_str.h"
+#include "getvalue.h"
+#include "ctype.h"
+#include "version.h"
+#include "plugin.h"
+#include "tensorsym.h"
+
+//extern char *helpstring;
+char *helpstring="";
+
+int main(int argc, char *argv[]) {
+  char *delim="\t";
+  int dohelp=0;
+  char *latticefilename="lat.in";
+  int usesym=0;
+  int minrank=1;
+  int maxrank=1;
+  int sigdig=5;
+  zero_tolerance=2e-4;
+  AskStruct options[]={
+    {"","Generalized Constituent Strain " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-h","Display more help",BOOLVAL,&dohelp},
+    {"-l","Input file defining the lattice   (default: lat.in)",STRINGVAL,&latticefilename},
+    {"-s","Specify point group directly via generator (in sym.in)",BOOLVAL,&usesym},
+    {"-z","Tolerance for finding symmetry operations (default: 2e-4)",REALVAL,&zero_tolerance},
+    {"-r","Maximum Rank of the harmonic",INTVAL,&maxrank},
+    {"-mr","Minimum Rank of the harmonic (default 1)",INTVAL,&maxrank},
+    {"-sig","Number of significant digits printed (default: 5)",INTVAL,&sigdig}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+  rMatrix3d axes;
+  axes.identity();
+  SpaceGroup spacegroup;
+  {
+    if (usesym) {
+      ifstream sfile("sym.in");
+      int nsym=0;
+      sfile >> nsym;
+      Array<rMatrix3d> gen(nsym);
+      for (int i=0; i<nsym; i++) {
+	rVector3d tmp;
+	sfile >> gen(i);
+	sfile >> tmp;
+      }
+      spacegroup.cell.identity();
+      generate_point_group(&spacegroup.point_op,gen);
+      spacegroup.trans.resize(spacegroup.point_op.get_size());
+      for (int i=0; i<spacegroup.trans.get_size(); i++) {
+	spacegroup.trans(i)=rVector3d(0.,0.,0.);
+      }
+    }
+    else {
+      Structure lattice;
+      Array<Arrayint> labellookup;
+      Array<AutoString> label;
+      {
+	ifstream latticefile(latticefilename);
+	if (!latticefile) ERRORQUIT("Unable to open lattice file");
+	parse_lattice_file(&lattice.cell, &lattice.atom_pos, &lattice.atom_type, &labellookup, &label, latticefile, &axes);
+	wrap_inside_cell(&lattice.atom_pos,lattice.atom_pos,lattice.cell);
+      }
+
+      spacegroup.cell=lattice.cell;
+      find_spacegroup(&spacegroup.point_op,&spacegroup.trans,lattice.cell,lattice.atom_pos,lattice.atom_type);
+      if (contains_pure_translations(spacegroup.point_op,spacegroup.trans)) {
+	cerr << "Warning: unit cell is not primitive." << endl;
+      }
+    }
+  }
+
+  {
+    ofstream symfile("sym.out");
+    symfile.setf(ios::fixed);
+    symfile.precision(sigdig);
+    symfile << spacegroup.point_op.get_size() << endl;
+    for (int i=0; i<spacegroup.point_op.get_size(); i++) {
+      symfile << ((!axes)*(spacegroup.point_op(i))*axes) << endl;
+      symfile << ((!axes)*(spacegroup.trans(i))) << endl;
+      symfile << endl;
+    }
+  }
+
+  ofstream clusterfile("harm.out");
+  clusterfile.setf(ios::fixed);
+  clusterfile.precision(sigdig);
+  for (int rank=minrank; rank<=maxrank; rank++) {
+    Array<rTensor> basis;
+    calc_sym_harmonics(&basis,rank,spacegroup);
+    for (int i=0; i<basis.get_size(); i++) {
+      clusterfile << 1 << endl;
+      clusterfile << 0 << endl;
+      clusterfile << 0 << endl;
+      clusterfile << "tensor" << endl;
+      clusterfile << basis(i).get_size();
+      clusterfile << basis(i).vectorize();
+      clusterfile << endl;
+
+
+      MultiDimIterator<Array<int> > j(basis(i).get_size());
+      for (; j; j++) {
+	Array<int> &aj=(Array<int> &)j;
+	if (fabs(basis(i)(aj))>zero_tolerance) {
+	  Array<int> p(3);
+	  zero_array(&p);
+	  int s=1;
+	  for (int k=0; k<aj.get_size(); k++) {p(aj(k))++;}
+	  for (int k=0; k<aj.get_size()-1; k++) {if (aj(k)>aj(k+1)) {s=0;}}
+	  char c[]="xyz";
+	  if (s) {
+	    cerr << " + " << basis(i)(aj)*factorial(rank)/(factorial(p(0))*factorial(p(1))*factorial(p(2)));
+	    for (int k=0; k<3; k++) {if (p(k)>0) {cerr << "*" << c[k] << "^" << p(k);}}
+	  }
+	}
+      }
+      cerr << endl;
+
+    }
+  }
+}
diff --git a/src/gensqs.c++ b/src/gensqs.c++
new file mode 100644
index 0000000..43a9638
--- /dev/null
+++ b/src/gensqs.c++
@@ -0,0 +1,210 @@
+#include <fstream.h>
+#include "clus_str.h"
+#include "parse.h"
+#include "getvalue.h"
+#include "version.h"
+#include "calccorr.h"
+
+extern char *helpstring;
+
+#define USEFLIPTRICK
+
+int main(int argc, char *argv[]) {
+  int maxvol=0; 
+  char *latticefilename="lat.in";
+  char *clusterfilename="clusters.out";
+  char *corrfilename="tcorr.out";
+  int readcell=0;
+  int printcell=0;
+  int tp=1;
+  int ip=0;
+  Real mysqstol=zero_tolerance;
+  int sigdig=6;
+  char *corrfunc_label="trigo";
+  int dohelp=0;
+  AskStruct options[]={
+    {"","GENerate Special Quasirandom Structures " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-n","nb of atom/unit cell",INTVAL,&maxvol},
+    {"-sig","Number of significant digits to print in output files",INTVAL,&sigdig},
+    {"-cf","Input file defining the clusters (default: clusters.out)",STRINGVAL,&clusterfilename},
+    {"-tc","Input file defining the target correlations (default: tcorr.out)",STRINGVAL,&corrfilename},
+    {"-tol","Tolerance for matching correlations (default: 1e-3)",REALVAL,&mysqstol},
+    {"-l","Input file defining the lattice (default: lat.in)",STRINGVAL,&latticefilename},
+    {"-rc","Read unit cells from file",BOOLVAL,&readcell},
+    {"-pc","Print number of supercells only, and quit",BOOLVAL,&printcell},
+    {"-tp","Total number of processes (for parallel operation)",INTVAL,&tp},
+    {"-ip","Index of current process (0,...,tp-1) (for parallel operation)",INTVAL,&ip},
+    {"-crf","Select correlation functions (default: trigo)",STRINGVAL,&corrfunc_label},
+    {"-h","Display more help",BOOLVAL,&dohelp}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+
+  // read in lattice (see parse.h);
+  Structure lat;
+  Array<Arrayint> site_type_list;
+  Array<AutoString> atom_label;
+  rMatrix3d axes;
+  ifstream file(latticefilename);
+  if (!file) ERRORQUIT("Unable to open lattice file.");
+  parse_lattice_file(&lat.cell, &lat.atom_pos, &lat.atom_type, &site_type_list, &atom_label, file, &axes);
+
+  Array<int> comp(lat.atom_type.get_size());
+  for (int at=0; at<comp.get_size(); at++) {
+    comp(at)=site_type_list(lat.atom_type(at)).get_size();
+  }
+
+  // initialize a table of correlation functions;
+  if (!check_plug_in(CorrFuncTable(),corrfunc_label)) {
+    ERRORQUIT("Aborting");
+  }
+  CorrFuncTable *pcorrfunc=GenericPlugIn<CorrFuncTable>::create(corrfunc_label);
+  pcorrfunc->init(max(comp));
+
+  LinkedList<MultiCluster> clusterlist;
+  LinkedList<Real> corrlist;
+  {
+    ifstream clusterfile(clusterfilename);
+    if (!clusterfile) ERRORQUIT("Unable to open cluster file.");
+    ifstream corrfile(corrfilename);
+    if (!corrfile) ERRORQUIT("Unable to open target correlation file.");
+    read_clusters_and_eci(&clusterlist, &corrlist, clusterfile, corrfile, axes);
+  }
+  Array<Real> corrarray;
+  LinkedList_to_Array(&corrarray,corrlist);
+
+  cout.setf(ios::fixed);
+  cout.precision(sigdig);
+
+  Array<rMatrix3d> pointgroup;
+  find_pointgroup(&pointgroup,lat.cell);
+  SpaceGroup spacegroup;
+  find_spacegroup(&spacegroup.point_op,&spacegroup.trans,lat.cell,lat.atom_pos,lat.atom_type);
+  spacegroup.cell=lat.cell;
+
+  Array<rMatrix3d> supercell;
+  int v=(int)(maxvol/MAX(1,lat.atom_pos.get_size()));
+  if (readcell) {
+    ifstream cellfile("sqscell.out");
+    int nc=0;
+    cellfile >> nc;
+    supercell.resize(nc);
+    if (printcell) {
+      cout << supercell.get_size() << endl;
+      exit(0);
+    }
+    for (int i=0; i<supercell.get_size(); i++) {
+      rMatrix3d tmpcell;
+      read_cell(&tmpcell,cellfile);
+      supercell(i)=axes*tmpcell;
+    }
+  }
+  else {
+    rMatrix3d iaxes=!axes;
+    find_supercells(&supercell, v, v, lat.cell, pointgroup);
+    if (printcell) {
+      cout << supercell.get_size() << endl;
+      exit(0);
+    }
+    ofstream cellfile("sqscell.out");
+    cellfile.setf(ios::fixed);
+    cellfile.precision(sigdig);
+    cellfile << supercell.get_size() << endl << endl;
+    for (int i=0; i<supercell.get_size(); i++) {
+      supercell(i)=find_symmetric_cell(supercell(i));
+      write_axes(iaxes*supercell(i),cellfile,0);
+      cellfile << endl;
+    }
+  }
+  if (ip<0) {
+    exit(0);
+  }
+  ofstream outfile;
+  if (tp>1) {
+    ostrstream filename;
+    filename << "gensqs_" << ip << "_" << tp << ".out" << '\0';
+    outfile.open(filename.str());
+  }
+
+  LinkedList<Structure> strlist;
+  int totcell=supercell.get_size();
+  int bcell=ip*totcell/tp;
+  int ecell=(ip+1)*totcell/tp;
+  for (int c=bcell; c<ecell; c++) {
+    {
+      ostrstream filename;
+      filename << "gensqs_" << ip << "_" << tp << ".stat" << '\0';
+      ofstream file(filename.str());
+      file << bcell << " " << c << " " << ecell << endl;
+    }
+    Structure blank_superstructure;
+    blank_superstructure.cell=supercell(c);
+#ifdef USEFLIPTRICK
+    SpaceGroup subgroup;
+    subfactorgroup_from_supercell_and_spacegroup(&subgroup.point_op,&subgroup.trans, blank_superstructure.cell,spacegroup.point_op,spacegroup.trans);
+#endif
+    find_all_atom_in_supercell(&blank_superstructure.atom_pos,
+		 &blank_superstructure.atom_type,lat.atom_pos,
+		 lat.atom_type,
+		 lat.cell, blank_superstructure.cell);
+    for (int i=0; i<blank_superstructure.atom_type.get_size(); i++) {
+      blank_superstructure.atom_type(i)=site_type_list(blank_superstructure.atom_type(i)).get_size();
+    }
+    Array<Array<MultiCluster> > eqclus(clusterlist.get_size());
+    LinkedListIterator<MultiCluster> ic(clusterlist);
+    for (int t=0; ic; t++, ic++) {
+      find_equivalent_clusters(&eqclus(t),*ic,lat.cell,spacegroup.point_op,spacegroup.trans);
+    }
+    MultiDimIterator<Arrayint> config(blank_superstructure.atom_type);
+    for (; config; config++) {
+      blank_superstructure.atom_type=config;
+      int t;
+      for (t=0; t<corrarray.get_size(); t++) {
+        if (fabs(corrarray(t)-calc_correlation(blank_superstructure,eqclus(t),lat.cell,*pcorrfunc))  > mysqstol ) break;
+      }
+      if (t==corrarray.get_size()) {
+#ifdef USEFLIPTRICK
+	if (!contains_pure_translations(blank_superstructure,lat.cell)) {
+	  if (!equiv_to_lexico_successor(blank_superstructure,lat.cell,subgroup.point_op,subgroup.trans)) {
+	    if (tp>1) {
+	      write_structure(blank_superstructure,lat,site_type_list,atom_label,axes,outfile);
+	      outfile << "end" << endl << endl << flush;
+	    }
+	    else {
+	      write_structure(blank_superstructure,lat,site_type_list,atom_label,axes,cout);
+	      cout << "end" << endl << endl << flush;
+	    }
+	  }
+	}
+#else
+	if (!contains_pure_translations_or_lexico_successor(blank_superstructure,lat.cell)) {
+	  LinkedListIterator<Structure> is(strlist);
+	  for (; is; is++) {
+	    if (spacegroup(*is,blank_superstructure)) break;
+	  }
+	  if (!is) {
+	    strlist << new Structure(blank_superstructure);
+	    if (tp>1) {
+	      write_structure(blank_superstructure,lat,site_type_list,atom_label,axes,outfile);
+	      outfile << "end" << endl << endl << flush;
+	    }
+	    else {
+	      write_structure(blank_superstructure,lat,site_type_list,atom_label,axes,cout);
+	      cout << "end" << endl << endl << flush;
+	    }
+	  }
+	}
+#endif
+      }
+    }
+  }
+  if (tp>1) {
+    outfile.close();
+  }
+}
diff --git a/src/gensqshelp.c++ b/src/gensqshelp.c++
new file mode 100644
index 0000000..5386d8f
--- /dev/null
+++ b/src/gensqshelp.c++
@@ -0,0 +1,38 @@
+char *helpstring=""
+"This code requires 3 input files:\n"
+"1) A lattice file (by default lat.in) in the same format as for\n"
+"   maps or corrdump.\n"
+"2) A cluster file (by default clusters.out), as generated with\n"
+"    the corrdump utility.\n"
+"3) A target correlation file (by default tcorr.out) which\n"
+"   contains the value of desired correlations for each of\n"
+"   the clusters listed in the cluster file.\n"
+"\n"
+"A typical caling sequence would be:\n"
+"\n"
+"# the following command can be used to generate the target correlation file tcorr.out\n"
+"\n"
+"corrdump -noe -2=maxradius -rnd -s=conc.in > tcorr.out\n"
+"\n"
+"# where maxradius is the length of the longest pair desired\n"
+"# and where conc.in contains an (ordered) structure having the\n"
+"# desired concentration.\n"
+"# The geometry of the structure in the conc.in file is basically ignored\n"
+"# only its concentration will be used.\n"
+"\n"
+"#this looks for possible sqs of 8 atoms/ cell\n"
+"gensqs -n=8 > sqs8.out\n"
+"\n"
+"corrdump -2=anotherradius -3=anotherradius  -noe -s=sqs8.out\n"
+"# this helps you decide which sqs is best based on other correlations\n"
+"# associated with clusters (pairs and triplets) of diamter less than\n"
+"# anotherradius.\n"
+"\n"
+"Caution:\n"
+" If you give too many correlations to match, the code may not\n"
+" output anything.\n"
+" Finding an 8-atom sqs takes a few minutes, an 16-atom sqs, a few hours\n"
+" and a 32-atom sqs, a few days!\n"
+" The exact speed depends on the symmetry of the lattice and on your\n"
+" computer.\n"
+;
diff --git a/src/gensqshelp.hlp b/src/gensqshelp.hlp
new file mode 100644
index 0000000..2eb6156
--- /dev/null
+++ b/src/gensqshelp.hlp
@@ -0,0 +1,45 @@
+IMPORTANT NOTE: Please see mcsqs command for a better, easier-to-use SQS generator.
+
+This code requires 3 input files:
+1) A lattice file (by default lat.in) in the same format as for
+   maps or corrdump.
+2) A cluster file (by default clusters.out), as generated with
+    the corrdump utility.
+3) A target correlation file (by default tcorr.out) which
+   contains the value of desired correlations for each of
+   the clusters listed in the cluster file.
+
+A typical caling sequence would be:
+
+# the following command can be used to generate the target correlation file tcorr.out
+
+corrdump -noe -2=maxradius -rnd -s=conc.in > tcorr.out
+
+# where maxradius is the length of the longest pair desired
+# and where conc.in contains an (ordered) structure having the
+# desired concentration.
+# The geometry of the structure in the conc.in file is not crucial -
+# only the average concentration on each sublattice will be used.
+# CAUTION: Here, a 'sublattice' is a set of symmetrically equivalent point clusters.
+# If your system contains multiple sublattices (as evidenced by multiple
+# point clusters in clusters.out, make sure that your conc.in file sets
+# the composition of each sublattice correctly! This can be verified
+# by looking at the point correlations output.
+
+#this looks for possible sqs of 8 atoms/ cell
+gensqs -n=8 > sqs8.out
+
+corrdump -2=anotherradius -3=anotherradius  -noe -s=sqs8.out
+# this helps you decide which sqs is best based on other correlations
+# associated with clusters (pairs and triplets) of diamter less than
+# anotherradius.
+
+Caution:
+ gensqs only generates structures containing exactly the number of atoms per unit cell specified by the -n option.
+ (If an SQS with a smaller unit cell exists, it will not be listed.)
+ If you give too many correlations to match, the code may not
+ output anything.
+ Finding an 8-atom sqs takes a few minutes, an 16-atom sqs, a few hours
+ and a 32-atom sqs, a few days!
+ The exact speed depends on the symmetry of the lattice and on your
+ computer.
diff --git a/src/genstr.c++ b/src/genstr.c++
new file mode 100644
index 0000000..dbb768c
--- /dev/null
+++ b/src/genstr.c++
@@ -0,0 +1,92 @@
+#include <fstream.h>
+#include "clus_str.h"
+#include "parse.h"
+#include "getvalue.h"
+#include "version.h"
+#include "mpiinterf.h"
+
+int main(int argc, char *argv[]) {
+  MyMPIobj.init(argc,argv);
+  int maxvol=0; 
+  char *latticefilename="lat.in";
+  int sigdig=6;
+  int do2D=0;
+  AskStruct options[]={
+    {"","GENerate STRuctures " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-n","maximum nb of atom/unit cell",INTVAL,&maxvol},
+    {"-sig","Number of significant digits to print in output files",INTVAL,&sigdig},
+    {"-2d","Find supercells along a and b axes only",BOOLVAL,&do2D},
+    {"-l","Input file defining the lattice (default: lat.in)",STRINGVAL,&latticefilename}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  // read in lattice (see parse.h);
+  Structure lat;
+  Array<Arrayint> site_type_list;
+  Array<AutoString> atom_label;
+  rMatrix3d axes;
+  ifstream file(latticefilename);
+  if (!file) ERRORQUIT("Unable to open lattice file.");
+  parse_lattice_file(&lat.cell, &lat.atom_pos, &lat.atom_type, &site_type_list, &atom_label, file, &axes);
+
+  int noconfig=1;
+  for (int i=0; i<lat.atom_type.get_size(); i++) {
+    if (site_type_list(lat.atom_type(i)).get_size()>1) noconfig=0;
+  }
+
+  cout.setf(ios::fixed);
+  cout.precision(sigdig);
+  if (noconfig) {
+    Array<int> config(lat.atom_type.get_size());
+    zero_array(&config);
+    Array<rMatrix3d> pointgroup;
+    if (lat.atom_pos.get_size()>0) {
+      SpaceGroup spacegroup;
+      spacegroup.cell=lat.cell;
+      find_spacegroup(&spacegroup.point_op,&spacegroup.trans,lat.cell,lat.atom_pos,lat.atom_type);
+      pointgroup_from_spacegroup(&pointgroup,spacegroup.point_op);
+    }
+    else {
+      find_pointgroup(&pointgroup,lat.cell);
+    }
+    Array<rMatrix3d> supercell;
+    if (do2D) {
+      find_supercells_2D(&supercell, 1, maxvol/MAX(1,lat.atom_pos.get_size()), lat.cell, pointgroup);
+    }
+    else {
+      find_supercells(&supercell, 1, maxvol/MAX(1,lat.atom_pos.get_size()), lat.cell, pointgroup);
+    }
+    for (int c=0; c<supercell.get_size(); c++) {
+      Structure blank_superstructure;
+      blank_superstructure.cell=find_symmetric_cell(supercell(c));
+      find_all_atom_in_supercell(&blank_superstructure.atom_pos,
+				 &blank_superstructure.atom_type,lat.atom_pos,
+				 config,
+				 lat.cell, blank_superstructure.cell);
+      write_structure(blank_superstructure,lat,site_type_list,atom_label,axes,cout);
+      cout << "end" << endl << endl;
+    }
+    
+  }
+  else {
+    SpaceGroup spacegroup;
+    spacegroup.cell=lat.cell;
+    find_spacegroup(&spacegroup.point_op,&spacegroup.trans,lat.cell,lat.atom_pos,lat.atom_type);
+    StructureBank<Structure> str_bank(lat, site_type_list, spacegroup,do2D);
+    while (1) {
+#ifndef SLOWENUMALGO
+	if (str_bank.get_current_structure().atom_pos.get_size()>maxvol) break;
+#endif
+	if (MyMPIobj.is_root()) {
+	    write_structure(str_bank.get_current_structure(),lat,site_type_list,atom_label,axes,cout);
+	    cout << "end" << endl << endl;
+	}
+#ifdef SLOWENUMALGO
+	if (str_bank.get_current_structure().atom_pos.get_size()>=maxvol && str_bank.end_of_this_volume()) break;
+#endif
+	str_bank++;
+    }
+  }
+}
diff --git a/src/getclus b/src/getclus
new file mode 100755
index 0000000..267beb5
--- /dev/null
+++ b/src/getclus
@@ -0,0 +1,43 @@
+#!/bin/csh
+if ( x$1 == "x-h" ) then
+  echo Syntax: getclus \[-e\] \[ecifile\]
+  echo extracts, from clusters.out, the cluster sizes, lengths and multiplicities
+  echo if ecifile is given, it also prints the eci therein
+  echo if -e is specified, it prints eci from eci.out
+  exit
+endif
+if ( x$1 == "x" ) then
+   set ecifile=""
+else if ( x$1 == "x-e" ) then
+   set ecifile="eci.out"
+else
+   set ecifile=$1
+endif
+
+cat clusters.out | awk '{ \
+  m=$1; \
+  getline; \
+  l=$1; \
+  getline; \
+  n=$1; \
+  $1=0; \
+  if ('\"$ecifile\"'!="") { \
+    getline < '\"$ecifile\"'; \
+    e=$1; \
+    print n,l,m,e; \
+  } \
+  else { \
+    print n,l,m; \
+  } \
+  for (i=1; i<=n; i++) {   \
+    getline; \
+  } \
+  getline; \
+  if ($1=="tensor") { \
+    getline; rank=$1; \
+    for (i=1; i<=rank; i++) {getline;} \
+    getline; ndata=$1; \
+    for (i=1; i<=ndata; i++) {getline;} \
+    getline; \
+  } \
+}'
diff --git a/src/getproto b/src/getproto
new file mode 100755
index 0000000..8047680
--- /dev/null
+++ b/src/getproto
@@ -0,0 +1,30 @@
+#!/bin/bash
+atatdir=$(sed 's/.*=\(.*\)/\1/g' ~/.atat.rc)
+
+if [[ ! -e ${atatdir}/data/prototypes.in ]]
+then
+  echo Prototype database not found.
+  echo Either your ~/.atat.rc file in not properly configured or you were not given access to the prototype database.
+  echo Contact Axel van de Walle at avdw@alum.mit.edu to check if you can have access to the database.
+  exit
+fi
+
+if [[ $# -eq 0 || "x$1" == "x-h" ]]
+then
+  cat - <<-EOF
+GET PROTOtypes from database, by Axel van de Walle
+Syntax:
+  getproto [string]
+Returns all structure prototypes matching [string] in ATAT's prototype database.
+[string] can be a regular expression, e.g. ^A3
+The last 2 columns of the output can be used as arguments to the wycked code
+to generate the structure (up to some adjustable parameters not constrained by symmetry).
+
+ACKNOWLEDGEMENTS
+EOF
+grep "^#" ${atatdir}/data/prototypes.in | sed 's/#//g'
+exit
+
+fi
+
+grep -v "^#" ${atatdir}/data/prototypes.in | grep "$*"
diff --git a/src/getvalue.c++ b/src/getvalue.c++
new file mode 100644
index 0000000..6aecbaa
--- /dev/null
+++ b/src/getvalue.c++
@@ -0,0 +1,266 @@
+#include <strstream.h>
+#include <fstream.h>
+#include "getvalue.h"
+#include "linklist.h"
+
+const char *equal_delim=":= \t\n";
+const char *blanks_delim=" \t\n";
+
+LinkedList<AutoString> getvalue_string_buffer;
+
+int get_values(istream &s, int nb, AskStruct *label) {
+  char c;
+  while (1) {
+    while (1) {
+      c=s.get();
+      if (!strchr(blanks_delim,c) || s.eof()) break;
+    }
+    if (s.eof()) return 1;
+    s.putback(c);
+    ostrstream cur_label;
+    while (1) {
+      c=s.get();
+      if (strchr(equal_delim,c) || s.eof()) break;
+      cur_label << c;
+    }
+    cur_label << '\0';
+    while (1) {
+      c=s.get();
+      if (!strchr(equal_delim,c) || s.eof()) break;
+    }
+    if (!s.eof()) {s.putback(c);}
+    int i;
+    for (i=0; i<nb; i++) {
+      if (strcmp(label[i].shortname,cur_label.str())==0) {
+	ostrstream value_str;
+	if (label[i].vartype!=BOOLVAL) {
+	  while (1) {
+	    c=s.get();
+	    if (strchr(blanks_delim,c) || s.eof()) break;
+	    value_str << c;
+	  }
+	}
+	value_str << '\0';
+	istrstream value(value_str.str());
+	switch (label[i].vartype) {
+        case INTVAL:
+          value >> (*(int *)(label[i].outvar));
+	  break;
+        case REALVAL:
+          value >> (*(Real *)(label[i].outvar));
+	  break;
+        case BOOLVAL:
+          (*(int *)(label[i].outvar))=1;
+	  break;
+        case STRINGVAL:
+	  {
+	    AutoString *pstr=new AutoString(value_str.str());
+	    getvalue_string_buffer << pstr;
+	    *((const char **)(label[i].outvar))=(const char *)(*pstr);
+	  }
+	  break;
+        case CHOICEVAL:
+          value >> (*(char *)(label[i].outvar));
+	  break;
+	case ARRAYRVAL:
+	  {
+	    LinkedList<Real> list;
+	    while (1) {
+	      skip_delim(value,",;:");
+	      Real tmp=MAXFLOAT;
+	      value >> tmp;
+	      if (tmp==MAXFLOAT) break;
+	      list << new Real(tmp);
+	    }
+	    LinkedList_to_Array((Array<Real> *)(label[i].outvar),list);
+	  }
+	  break;
+	}
+	break;
+      }
+    }
+    if (i==nb) return 0;
+  }
+}
+
+int get_values(int argc, char* argv[], int nb, AskStruct *label) {
+  if (argc==1) return 0;
+  ostrstream os;
+  for (int i=1; i<argc; i++) {
+    os << argv[i] << ' ';
+  }
+  os << '\0';
+  istrstream is(os.str());
+  return get_values(is, nb, label);
+}
+
+int trivial_grep(const char *line, const char *pat) {
+  if (strlen(line)<strlen(pat)) {return 0;}
+  for (int i=0; i<strlen(line)-strlen(pat); i++) {
+    int j;
+    for (j=0; j<strlen(pat); j++) {
+      if (line[i+j]!=pat[j]) break;
+    }
+    if (j==strlen(pat)) return 1;
+  }
+  return 0;
+}
+
+void display_help(int nb, AskStruct *label) {
+  int maxw=0;
+  for (int i=0; i<nb; i++) {
+    maxw=MAX(maxw,strlen(label[i].shortname));
+  }
+  for (int i=0; i<nb; i++) {
+    if (label[i].vartype==TITLEVAL) {
+      cerr << label[i].longname << endl;
+    }
+    else {
+      Real r;
+      cerr.width(maxw);
+      cerr << label[i].shortname;
+      int dodef=!trivial_grep(label[i].longname,"efault");
+      switch (label[i].vartype){
+      case INTVAL:
+	cerr << "=[int]      " << label[i].longname;
+	if (dodef) {
+	  cerr <<" (Default: " << *(int *)label[i].outvar << ")";
+	}
+	cerr << endl;
+	break;
+      case REALVAL:
+	r=*(Real *)label[i].outvar;
+	cerr << "=[real]     " << label[i].longname;
+	if (dodef) {
+	  cerr << " (Default: ";
+	  if (r==MAXFLOAT) {
+	    cerr << "Off";
+	  } else {
+	    cerr << r;
+	  }
+	  cerr << ")";
+	}
+	cerr << endl;
+	break;
+      case BOOLVAL:
+	cerr << "            " << label[i].longname << " (Default: " << (*(int *)label[i].outvar!=0 ? "On" : "Off") << ")" << endl;
+	break;
+      case STRINGVAL:
+	cerr << "=[string]   " << label[i].longname;
+	if (dodef) {
+	  cerr << " (Default: " << *(char **)label[i].outvar << ")";
+	}
+	cerr<< endl;
+	break;
+      case CHOICEVAL: cerr << "=[choice]   " << label[i].longname;
+	if (dodef) {
+	  cerr << " (Default: " << *(char *)label[i].outvar << ")";
+	}
+	cerr << endl;
+	break;
+      case ARRAYRVAL:
+	cerr << "=[real],... " << label[i].longname;
+	if (dodef) {
+	  cerr << " (Default: ";
+	  for (int j=0; j<((Array<Real> *)(label[i].outvar))->get_size(); j++) {
+	    if (j>0) {cerr << ",";}
+	    cerr << (*(Array<Real> *)(label[i].outvar))(j);
+	  }
+	  cerr << ")";
+	}
+	cerr << endl;
+      }
+    }
+  }
+}
+
+void chdir_robust(const char *dir) {
+  if (chdir(dir)!=0) {
+    cerr << "Cannot cd into " << dir << endl;
+    ERRORQUIT("Aborting");
+  }
+}
+
+int get_string(AutoString *ps, istream &file, const char *delim) {
+  AutoString accum;
+  char c;
+  while (1) {
+     file.get(c);
+     if (strchr(delim,c)!=NULL || file.eof()) break;
+     accum+=c;
+  }
+  *ps=accum;
+  if (file.eof()) return 0;
+  file.putback(c);
+  return 1;
+}
+
+int skip_delim(istream &file, const char *delim) {
+  char c;
+  do {
+     file.get(c);
+  } while (strchr(delim,c)!=NULL && !file.eof());
+  if (file.eof()) return 0;
+  file.putback(c);
+  return 1;
+}
+
+int get_row_numbers(Array<Real> *pa, istream &file) {
+  if (file.eof()) {return 0;}
+  char buf[MAX_LINE_LEN];
+  buf[0]=0;
+  file.get(buf,MAX_LINE_LEN-1);
+  file.get();
+  istrstream line(buf);
+  LinkedList<Real> list;
+  while (!line.eof()) {
+    Real r=MAXFLOAT;
+    line >> r;
+    if (r==MAXFLOAT) break;
+    list << new Real(r);
+  }
+  LinkedList_to_Array(pa,list);
+  return 1;
+}
+
+void read_table(Array<Array<Real> > *pa, istream &file, int keepempty) {
+  LinkedList<Array<Real> > alist;
+  while (1) {
+    char buf[MAX_LINE_LEN];
+    buf[0]=0;
+    file.clear();
+    file.get(buf,MAX_LINE_LEN-1);
+    if (file.eof()) break;
+    istrstream line(buf);
+    {
+      LinkedList<Real> rlist;
+      while (1) {
+	Real r=MAXFLOAT;
+	line >> r;
+	if (r==MAXFLOAT) break;
+	rlist << new Real(r);
+      }
+      if (rlist.get_size()>0 || keepempty) {
+	Array<Real> *prs=new Array<Real>();
+	LinkedList_to_Array(prs,rlist);
+	alist << prs;
+      }
+    }
+    file.clear();
+    file.get();
+    if (file.eof()) break;
+  }
+  LinkedList_to_Array(pa,alist);
+}
+
+int get_atat_root(AutoString *patatroot) {
+  AutoString configfilename(getenv("HOME"));
+  configfilename+="/.atat.rc";
+  ifstream configfile(configfilename);
+  if (!configfile) {
+    ERRORQUIT("$HOME/.atat.rc was not found.");
+  }
+  while (configfile.get()!='=') {};
+  skip_delim(configfile," \t");
+  get_string(patatroot,configfile);
+}
diff --git a/src/getvalue.hh b/src/getvalue.hh
new file mode 100644
index 0000000..b3fea93
--- /dev/null
+++ b/src/getvalue.hh
@@ -0,0 +1,34 @@
+#ifndef __GETVALUE_H__
+#define __GETVALUE_H__
+
+#include <iostream.h>
+#include "stringo.h"
+
+enum VarType {TITLEVAL,INTVAL,REALVAL,BOOLVAL,STRINGVAL,CHOICEVAL,ARRAYRVAL,LISTVAL};
+
+struct AskStruct {     // contains the caracteristics of a command-line option;
+	char *shortname; // command line option name;
+	char *longname;  // description string;
+	VarType vartype; // type of the variable to initialize (see VarType);
+	void *outvar;    // pointer to the variable to initialize;
+};
+
+// use the stream s to initialize the variables pointed to in the array questions of lenght nb;
+int get_values(istream &s, int nb, AskStruct *label);
+// use argc and argv to initialize the variables pointed to in the array questions of lenght nb;
+int get_values(int argc, char* argv[], int nb, AskStruct *label);
+
+// Displays the description strings;
+void display_help(int nb, AskStruct *label);
+
+#define CMDLINEPARAM(VAR,TYP) {"-"#VAR,#VAR,TYP,&VAR}
+
+void chdir_robust(const char *dir);
+
+int get_string(AutoString *ps, istream &file, const char *delim=" \t\n");
+int skip_delim(istream &file, const char *delim=" \t\n");
+int get_row_numbers(Array<Real> *pa, istream &file);
+void read_table(Array<Array<Real> > *pa, istream &file, int keepempty);
+int get_atat_root(AutoString *patatroot);
+
+#endif
diff --git a/src/ghost.c++ b/src/ghost.c++
new file mode 100644
index 0000000..c5c7cd5
--- /dev/null
+++ b/src/ghost.c++
@@ -0,0 +1,92 @@
+#include <fstream.h>
+#include "xtalutil.h"
+#include "parse.h"
+#include "getvalue.h"
+
+int main(int argc, char *argv[]) {
+
+  AskStruct options[]={
+    {"","Chemical potential via the GHOST particle method, by Axel van de Walle",TITLEVAL,NULL},
+    {"-r","Maximum radius for calculating pair correlations",REALVAL,&rmax},
+    {"-w","Width for smoothing pair correlation",REALVAL,&width},
+    {"-s","Maximum shell for neighbor",INTVAL,&shell},
+    {"-cs","Maximum shell for Common Neighbor Analysis",INTVAL,&cshell}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  LinkedList<Structure> md_str;
+  while (!infile.eof()) {
+    Structure str;
+    parse_lattice_file(&(str.cell), &(str.atom_pos), &(str.atom_type), &site_type_list, &atom_label, infile);
+    wrap_inside_cell(&(str.atom_pos), str.atom_pos, str.cell);
+    fix_atom_type(&str, site_type_list);
+    calc_pair_corr(&corr, str, rmax);
+    md_str << new Structure(str);
+    skip_to_next_structure(infile);
+  }
+
+    Array<Real> smocorr;
+    Real dr=rmax/((Real)n_bin-1.);
+    smooth_pair_corr(&smocorr, corr, width/dr);
+    {
+      ofstream file("pc.out");
+      for (int i=0; i<smocorr.get_size(); i++) {
+	file << ((Real)i)*dr << " " << smocorr(i) << endl;
+      }
+    }
+    Array<Real> cutoff;
+    find_valleys(&cutoff, smocorr);
+    {
+      ofstream file("shells.out");
+      for (int i=0; i<cutoff.get_size(); i++) {
+	file << cutoff(i)*dr << endl;
+      }
+      file << rmax << endl;
+    }
+  }
+  else {
+    shell--;
+    cshell--;
+    Array<Real> cutoff;
+    {
+      ifstream file("shells.in");
+      if (!file) ERRORQUIT("Unable to open shells.in");
+      LinkedList<Real> cutofflist;
+      while (!file.eof()) {
+	Real c;
+	file >> c;
+	cutofflist << new Real(c);
+	skip_delim(file);
+      }
+      LinkedList_to_Array(&cutoff,cutofflist);
+    }
+    Array<Array<int> > site_type_list;
+    Array<AutoString> atom_label;
+    LinkedList<Array<int> > all_common_neighbor;
+    istream &infile=cin;
+    while (!infile.eof()) {
+      Structure str;
+      parse_lattice_file(&(str.cell), &(str.atom_pos), &(str.atom_type), &site_type_list, &atom_label, infile);
+      wrap_inside_cell(&(str.atom_pos), str.atom_pos, str.cell);
+      fix_atom_type(&str, site_type_list);
+      common_neighbor_analysis(&all_common_neighbor, str, cutoff, shell, cshell);
+      skip_to_next_structure(infile);
+    }
+    Real total=0;
+    LinkedListIterator<Array<int> > icn(all_common_neighbor);
+    for (; icn; icn++) {
+      total+=(Real)(*icn)(0);
+    }
+    icn.init(all_common_neighbor);
+    for (; icn; icn++) {
+      int i;
+      for (i=1; i<icn->get_size()-2; i++) {
+	cout << resetiosflags(ios::fixed) << fabs((*icn)(i)) << " ";
+      }
+      cout << atom_label((*icn)(i)) << " " << atom_label((*icn)(i+1)) << " ";
+      cout << setiosflags(ios::fixed) << setprecision(6) << (Real)((*icn)(0))/total << endl;
+    }
+  }
+}
diff --git a/src/greadyneb.c++ b/src/greadyneb.c++
new file mode 100644
index 0000000..d95203a
--- /dev/null
+++ b/src/greadyneb.c++
@@ -0,0 +1,101 @@
+#include <fstream.h>
+#include "parse.h"
+#include "getvalue.h"
+#include "version.h"
+#include "linalg.h"
+
+Real pot(const Array<Real> &x) {
+  return pow(abs(1.+cos(x(0))*cos(1.2*x(1))+0.4*x(1)),1.7);
+}
+
+void pot_der(Array<Real> *pf,const Array<Real> &x) {
+  Real dx=1e-4;
+  pf->resize(x.get_size());
+  zero_array(pf);
+  for (int i=0; i<x.get_size(); i++) {
+    Array<Real> y;
+    Array<Real> dy(x.get_size());
+    zero_array(&dy);
+    dy(i)=dx;
+    sum(&y,x,dy);
+    (*pf)(i)=pot(y);
+    diff(&y,x,dy);
+    (*pf)(i)-=pot(y);
+    (*pf)(i)/=(2.*dx);
+  }
+}
+
+int main(int argc, char *argv[]) {
+  
+  int dim=2;
+  int n=20;
+  Real lfact=50.;
+  Real dlfact=4e-1;
+  Real dfact=1e-2;
+  Real totall=M_PI*0.5;
+  Real told=1e-4;
+
+  //  for (totall=M_PI/8.; totall<M_PI*2.0; totall+=M_PI/32.) {
+  Array<Array<Real> > band(n+1);
+  for (int i=0; i<=n; i++) {
+    band(i).resize(dim);
+  }
+  band(0)(0)=M_PI/4;     band(0)(1)=M_PI/10.;
+  band(n)(0)=M_PI; band(n)(1)=0.0;
+  for (int i=1; i<n; i++) {
+    Real r=(Real)i/(Real)(n);
+    Array<Real> acc1,acc2;
+    product(&acc1,band(0),1.-r);
+    product(&acc2,band(n),r);
+    sum(&band(i),acc1,acc2);
+  }
+  Real sumfm;
+  while (1) {
+    sumfm=0.;
+    Real onel=totall/(Real)(n+1);
+    Array<Array<Real> > dband(n+1);
+    zero_array(&dband);
+    Array<Real> l(n);
+    Array<Array<Real> > dx(n);
+    for (int i=0; i<n; i++) {
+      diff(&dx(i),band(i+1),band(i));
+      l(i)=norm(dx(i));
+    }
+    Real dtotall=0.;
+    for (int i=1; i<n; i++) {
+      Array<Real> fl,fl2;
+      product(&fl,dx(i-1),(onel-l(i-1))/l(i-1));
+      product(&fl2,dx(i),(l(i)-onel)/l(i));
+      sum(&fl,fl,fl2);
+      product(&fl,fl,lfact);
+      Array<Real> u(dim);
+      diff(&u,band(i+1),band(i-1));
+      normalize(&u);
+      Array<Real> f,fu;
+      pot_der(&f,band(i));
+      product(&fu,u,inner_product(u,f));
+      diff(&f,f,fu);
+      dtotall=(inner_product(f,dx(i-1))-inner_product(f,dx(i)))*dlfact;
+      sumfm+=norm(f);
+      diff(&dband(i),fl,f);
+      product(&dband(i),dband(i),dfact);
+    }
+    Real tol=0.;
+    for (int i=1; i<n; i++) {
+      sum(&band(i),band(i),dband(i));
+      tol+=norm(dband(i));
+    }
+    totall+=dtotall;
+    cerr << sumfm << " " << totall << endl;
+    for (int i=0; i<n+1; i++) {
+      for (int j=0; j<dim; j++) {
+	cout << band(i)(j) << " ";
+      }
+      cout << pot(band(i)) << endl;
+    }
+    cout << endl;
+    if (tol<told) {break;}
+  }
+
+}
+
diff --git a/src/gstate.c++ b/src/gstate.c++
new file mode 100644
index 0000000..bfe2eb6
--- /dev/null
+++ b/src/gstate.c++
@@ -0,0 +1,272 @@
+#include "gstate.h"
+
+void calc_convex_hull(Array<int> *p_gs_str,
+                      const Array<Real> &concentration, const Array<Real> &energy) {
+  Array<int> gs_str(concentration.get_size());
+  int nb_in_hull=0;
+
+  Real cur_concentration=MAXFLOAT;
+  Real cur_energy=MAXFLOAT;
+  int cur_gs;
+  for (int i=0; i<energy.get_size(); i++) {
+    if ((concentration(i)<cur_concentration) || (concentration(i)==cur_concentration && energy(i)<cur_energy)) {
+      cur_concentration=concentration(i);
+      cur_energy=energy(i);
+      cur_gs=i;
+    }
+  }
+  gs_str(nb_in_hull)=cur_gs;
+  nb_in_hull++;
+
+  while (1) {
+    Real best_slope=MAXFLOAT;
+    for (int i=0; i<energy.get_size(); i++) {
+      if (concentration(i)>cur_concentration) {
+        Real slope=(energy(i)-cur_energy)/(concentration(i)-cur_concentration);
+        if (slope<best_slope) {
+          best_slope=slope;
+          cur_gs=i;
+        }
+      }
+    }
+    if (best_slope==MAXFLOAT) break;
+    cur_concentration=concentration(cur_gs);
+    cur_energy=energy(cur_gs);
+    gs_str(nb_in_hull)=cur_gs;
+    nb_in_hull++;
+  }
+  p_gs_str->resize(nb_in_hull);
+  for (int i=0; i<nb_in_hull; i++) {
+    (*p_gs_str)(i)=gs_str(i);
+  }
+}
+
+void calc_convex_hull(Array<Real> *p_gs_concentration, Array<Real> *p_gs_energy,
+			const Array<Real> &concentration, const Array<Real> &energy) {
+  Array<int> gs_str;
+  
+  calc_convex_hull(&gs_str, concentration,energy);
+  p_gs_concentration->resize(gs_str.get_size());
+  p_gs_energy->resize(gs_str.get_size());
+  for (int i=0; i<gs_str.get_size(); i++) {
+    (*p_gs_concentration)(i)=concentration(gs_str(i));
+    (*p_gs_energy)(i)=energy(gs_str(i));
+  }
+}
+
+void convex_hull_from_gs(Array<Real> *p_gs_concentration, Array<Real> *p_gs_energy, const Array<int> &gs_str,
+			const Array<Real> &concentration, const Array<Real> &energy) {
+  p_gs_concentration->resize(gs_str.get_size());
+  p_gs_energy->resize(gs_str.get_size());
+  for (int i=0; i<gs_str.get_size(); i++) {
+    (*p_gs_concentration)(i)=concentration(gs_str(i));
+    (*p_gs_energy)(i)=energy(gs_str(i));
+  }
+}
+
+int ground_state_problem(Array<int> *p_problem, const Array<int> &ground_state,
+    const Array<Real> &concentration, const Array<Real> &fitted_energy,
+    Real minc, Real maxc) {
+  Real minminc=min(concentration);
+  Real maxmaxc=max(concentration);
+  if (minc<minminc) minc=minminc;
+  if (maxc>maxmaxc) maxc=maxmaxc;
+  int a_problem=0;
+  p_problem->resize(fitted_energy.get_size());
+  zero_array(p_problem);
+
+  if (near_zero(maxc-minc)) {
+    int index_min=-1;
+    Real min_energy=MAXFLOAT;
+    for (int str=0; str<concentration.get_size(); str++) {
+      if (near_zero(concentration(str)-minc) && fitted_energy(str)<min_energy) {
+	min_energy=fitted_energy(str);
+	index_min=str;
+      }
+    }
+    if (index_min!=-1) {
+      int gs;
+      for (gs=0; gs<ground_state.get_size(); gs++) {
+	if (concentration(ground_state(gs)) > minc-zero_tolerance) break;
+      }
+      if (!near_zero(concentration(ground_state(gs))-minc)) {
+	(*p_problem)(ground_state(gs))=1;
+	(*p_problem)(ground_state(gs-1))=1;
+	(*p_problem)(index_min)=1;
+	a_problem=1;
+      }
+      else if (index_min!=ground_state(gs)) {
+	(*p_problem)(ground_state(gs))=1;
+	(*p_problem)(index_min)=1;
+	a_problem=1;
+      }
+    }
+  }
+  else {
+    int min_gs;
+    for (min_gs=1; min_gs<ground_state.get_size()-1; min_gs++) {
+      if (concentration(ground_state(min_gs))-zero_tolerance > minc) break;
+    }
+    int max_gs;
+    for (max_gs=ground_state.get_size()-1; max_gs>1; max_gs--) {
+      if (concentration(ground_state(max_gs-1))+zero_tolerance < maxc) break;
+    }
+    
+    for (int gs=min_gs; gs<=max_gs; gs++) {
+      Real c0=concentration(ground_state(gs-1));
+      Real c1=concentration(ground_state(gs));
+      Real e0=fitted_energy(ground_state(gs-1));
+      Real e1=fitted_energy(ground_state(gs));
+      Real slope=(e1-e0)/(c1-c0);
+      if (gs==min_gs) {
+	e0=e0+slope*(minminc-c0);
+	c0=minminc;
+      }
+      if (gs==max_gs) {
+	e1=e1+slope*(maxmaxc-c1);
+	c1=maxmaxc;
+      }
+      if (gs>=min_gs+1) {
+	Real c_1=concentration(ground_state(gs-2));
+	Real e_1=fitted_energy(ground_state(gs-2));
+	if ( (e1-e0)/(c1-c0) < (e0-e_1)/(c0-c_1) ) {
+	  (*p_problem)(ground_state(gs-2))=1;
+	  (*p_problem)(ground_state(gs-1))=1;
+	  (*p_problem)(ground_state(gs))=1;
+	  a_problem=1;
+	}
+      }
+      Real a=(c1*e0-c0*e1)/(c1-c0);
+      Real b=(e1-e0)/(c1-c0);
+      for (int str=0; str<fitted_energy.get_size(); str++) {
+	Real c=concentration(str);
+	if (c>=c0 && c<=c1) {
+	  Real hull_e=a+b*c;
+	  if (str!=ground_state(gs-1) && str!=ground_state(gs) && fitted_energy(str)<=hull_e) {
+	    (*p_problem)(str)=1;
+	    (*p_problem)(ground_state(gs-1))=1;
+	    (*p_problem)(ground_state(gs  ))=1;
+	    a_problem=1;
+	  }
+	}
+      }
+    }
+  }
+  return a_problem;
+}
+
+int ground_state_problem(Array<int> *p_problem, const Array<Real> &gs_concentration, const Array<Real> &gs_energy,
+       const Array<Real> &concentration, const Array<Real> &energy,
+    Real minc, Real maxc) {
+  if (concentration.get_size()==0) {
+    p_problem->resize(0);
+    return 0;
+  }
+  Real minminc=MIN(min(concentration),min(gs_concentration));
+  Real maxmaxc=MAX(max(concentration),max(gs_concentration));
+  if (minc<minminc) minc=minminc;
+  if (maxc>maxmaxc) maxc=maxmaxc;
+  int a_problem=0;
+  p_problem->resize(energy.get_size());
+  zero_array(p_problem);
+  if (near_zero(maxc-minc)) {
+    minc-=2*zero_tolerance;
+    maxc+=2*zero_tolerance;
+  }
+  int min_gs;
+  for (min_gs=1; min_gs<gs_concentration.get_size()-1; min_gs++) {
+    if (gs_concentration(min_gs)-zero_tolerance > minc) break;
+  }
+  int max_gs;
+  for (max_gs=gs_concentration.get_size()-1; max_gs>1; max_gs--) {
+    if (gs_concentration(max_gs-1)+zero_tolerance < maxc) break;
+  }
+  for (int gs=min_gs; gs<=max_gs; gs++) {
+    Real c0=gs_concentration(gs-1);
+    Real c1=gs_concentration(gs);
+    Real e0=gs_energy(gs-1);
+    Real e1=gs_energy(gs);
+    Real slope=(e1-e0)/(c1-c0);
+    if (gs==min_gs) {
+      e0=e0+slope*(minminc-c0);
+      c0=minminc;
+    }
+    if (gs==max_gs) {
+      e1=e1+slope*(maxmaxc-c1);
+      c1=maxmaxc;
+    }
+    Real a=(c1*e0-c0*e1)/(c1-c0);
+    Real b=(e1-e0)/(c1-c0);
+    for (int str=0; str<energy.get_size(); str++) {
+      Real c=concentration(str);
+      Real hull_e=a+b*c;
+      if (c>c0 && c<c1) {
+	if (energy(str)<=hull_e) {
+	  (*p_problem)(str)=1;
+	  a_problem=1;
+	}
+      }
+      else if (c==c0 || c==c1) {
+	if (energy(str)<hull_e) {
+	  (*p_problem)(str)=1;
+	  a_problem=1;
+	}
+      }
+    }
+  }
+  return a_problem;
+}
+
+void calc_formation(Array<Real> *p_form_value, const Array<Real> &concentration, const Array<Real> &value, Real *e_c0, Real *e_c1) {
+  Real pure_A=MAXFLOAT;
+  Real pure_B=MAXFLOAT;
+  if (e_c0 && e_c1 && (*e_c0)!=MAXFLOAT && (*e_c1)!=MAXFLOAT) {
+    pure_A=*e_c0;
+    pure_B=*e_c1;
+  }
+  else {
+    Real minc=min(concentration);
+    Real maxc=max(concentration);
+    Real mince,maxce;
+    for (int i=0; i<value.get_size(); i++) {
+      if (concentration(i)==minc) mince=value(i);
+      if (concentration(i)==maxc) maxce=value(i);
+    }
+    if (near_zero(maxc-minc)) {
+      pure_A=mince;
+      pure_B=maxce;
+    }
+    else {
+      pure_A=(maxce-mince)/(maxc-minc)*(-1.-minc)+mince;
+      pure_B=(maxce-mince)/(maxc-minc)*( 1.-minc)+mince;
+    }
+    if (e_c0 && e_c1) {
+      (*e_c0)=pure_A;
+      (*e_c1)=pure_B;
+    }
+  }
+  p_form_value->resize(value.get_size());
+  Real a=(pure_B+pure_A)/2.;
+  Real b=(pure_B-pure_A)/2.;
+  for (int i=0; i<value.get_size(); i++) {
+    (*p_form_value)(i)=value(i)-(a+b*concentration(i));
+  }
+}
+
+void calc_hull_energy(Array<Real> *hull_energy, const Array<int> &ground_state, const Array<Real> &concentration, const Array<Real> &energy) {
+  hull_energy->resize(energy.get_size());
+  for (int gs=1; gs<ground_state.get_size(); gs++) {
+    Real c0=concentration(ground_state(gs-1));
+    Real c1=concentration(ground_state(gs));
+    Real e0=energy(ground_state(gs-1));
+    Real e1=energy(ground_state(gs));
+    Real a=(c1*e0-c0*e1)/(c1-c0);
+    Real b=(e1-e0)/(c1-c0);
+    for (int str=0; str<energy.get_size(); str++) {
+      Real c=concentration(str);
+      if (c>=c0 && c<=c1) {
+	(*hull_energy)(str)=a+b*c;
+      }
+    }
+  }
+}
diff --git a/src/gstate.hh b/src/gstate.hh
new file mode 100644
index 0000000..e756fb3
--- /dev/null
+++ b/src/gstate.hh
@@ -0,0 +1,17 @@
+#ifndef _GSTATE_H_
+#define _GSTATE_H_
+
+#include "arraylist.h"
+#include "integer.h"
+
+void calc_convex_hull(Array<int> *p_gs_str, const Array<Real> &concentration, const Array<Real> &energy);
+void calc_convex_hull(Array<Real> *p_gs_concentration, Array<Real> *p_gs_energy,
+			const Array<Real> &concentration, const Array<Real> &energy);
+void convex_hull_from_gs(Array<Real> *p_gs_concentration, Array<Real> *p_gs_energy, const Array<int> &gs_str,
+			 const Array<Real> &concentration, const Array<Real> &energy);
+int ground_state_problem(Array<int> *p_problem, const Array<int> &ground_state, const Array<Real> &concentration, const Array<Real> &fitted_energy, Real minc=-MAXFLOAT, Real maxc=MAXFLOAT);
+int ground_state_problem(Array<int> *p_problem, const Array<Real> &gs_concentration, const Array<Real> &gs_energy, const Array<Real> &concentration, const Array<Real> &energy, Real minc=-MAXFLOAT, Real maxc=MAXFLOAT);
+void calc_formation(Array<Real> *p_form_value, const Array<Real> &concentration, const Array<Real> &value, Real *e_c0=NULL, Real *e_c1=NULL);
+void calc_hull_energy(Array<Real> *hull_energy, const Array<int> &ground_state, const Array<Real> &concentration, const Array<Real> &energy);
+
+#endif
diff --git a/src/guesslatparam b/src/guesslatparam
new file mode 100755
index 0000000..0871873
--- /dev/null
+++ b/src/guesslatparam
@@ -0,0 +1,4 @@
+#!/bin/csh
+source ~/.atat.rc
+nntouch -l=str.out -r ${atatdir}/data/radii.in > str_hint.out
+$*
diff --git a/src/headers.c++ b/src/headers.c++
new file mode 100644
index 0000000..30e6503
--- /dev/null
+++ b/src/headers.c++
@@ -0,0 +1,2 @@
+void dummy(void) {
+}
diff --git a/src/hessian.c++ b/src/hessian.c++
new file mode 100644
index 0000000..20f5354
--- /dev/null
+++ b/src/hessian.c++
@@ -0,0 +1,309 @@
+#include <fstream.h>
+#include "parse.h"
+#include "getvalue.h"
+#include "version.h"
+#include "linalg.h"
+
+template<class T>
+void project(Array<T> *pv, const Array2d<T> &proj, const Array<T> &v, int paral) {
+  Array2d<T> A,iA;
+  Array<T> b,c;
+  if (proj.get_size()(0)==0) {
+    if (paral) {
+      pv->resize(v.get_size());
+      zero_array(pv);
+    }
+    else {
+      *pv=v;
+    }
+  }
+  inner_product(&A,proj,proj);
+  invert_matrix(&iA,A);
+  inner_product(&b,proj,v);
+  product(&c,iA,b);
+  if (paral) {
+    product(pv,proj,c);
+  }
+  else {
+    Array<Real> dv;
+    product(&dv,proj,c);
+    diff(pv,v,dv);
+  }
+}
+
+class FuncofVector {
+public:
+  virtual Real operator () (const Array<Real> &) const {return 0;};
+};
+
+class PolyForm {
+public:
+  Array<Real> center;
+  Real coef0;
+  Array<rTensor> coef;
+  Real operator () (const Array<Real> &x) const {
+    Array<Real> dx;
+    diff(&dx,x,center);
+    Real a=coef0;
+    for (int n=0; n<coef.get_size(); n++) {
+      Array<int> size=coef(n).get_size();
+      MultiDimIterator<Array<int> > i(size);
+      for ( ; i; i++) {
+	Real p=coef(n)(i);
+	for (int j=0; j<size.get_size(); j++) {
+	  p*=dx(((Array<int> &)i)(j));
+	}
+	a+=p;
+      }
+    }
+    return a;
+  }
+};
+
+class InterpolPolyForm: public FuncofVector {
+  Array<PolyForm> polyform;
+  Array<Array<int> > connect;
+  Array<Array<int> > border;
+  Array<Array<Array<Real> > > plane_n;
+  Array<Array<Real> > plane_c;
+  Array<Array<Real> > maxdist;
+public:
+  InterpolPolyForm (const Array<PolyForm> &_polyform, const Array<Array<int> > &_connect) {
+    polyform=_polyform;
+    connect=_connect;
+    border.resize(connect.get_size());
+    Array<Array<Array<Real> > > plane_o;
+    plane_o.resize(connect.get_size());
+    plane_n.resize(connect.get_size());
+    for (int s=0; s<connect.get_size(); s++) {
+      int nv=connect(s).get_size();
+      border(s).resize(nv);
+      plane_o(s).resize(nv);
+      plane_n(s).resize(nv);
+      for (int x=0; x<nv; x++) {
+	border(s)(x)=1;
+	plane_o(s)(x)=polyform(connect(s)((x+1)%nv)).center;
+	Array<Real> u;
+	diff(&u,polyform(connect(s)(x)).center,polyform(connect(s)((x+1)%nv)).center);
+	Array2d<Real> proj(iVector2d(u.get_size(),nv-2));
+	for (int j=0; j<proj.get_size()(1); j++) {
+	  Array<Real> spanv;
+	  diff(&spanv,polyform(connect(s)((x+2+j)%nv)).center,polyform(connect(s)((x+1)%nv)).center);
+	  set_column(&proj, spanv,j);
+	}
+	project(&plane_n(s)(x),proj,u,0);
+	normalize(&plane_n(s)(x));
+      }
+    }
+
+    iVector2d s(-1,-1);
+    for (s(0)=0; s(0)<connect.get_size(); s(0)++) {
+      iVector2d x(-1,-1);
+      for (x(0)=0; x(0)<connect(s(0)).get_size(); x(0)++) {
+	for (s(1)=0; s(1)<s(0); s(1)++) {
+	  int allin=1;
+	  for (int v=0; v<connect(s(0)).get_size(); v++) {
+	    if (v!=x(0)) {
+	      if (!is_in_array(connect(s(1)),connect(s(0))(v))) {allin=0;}
+	    }
+	  }
+	  if (allin) {
+	    for (x(1)=0; x(1)<connect(s(1)).get_size(); x(1)++) {
+	      if (!is_in_array(connect(s(0)),x(1))) break;
+	    }
+	    border(s(0))(x(0))=0;
+	    border(s(1))(x(1))=0;
+	    Array<Real> n;
+	    diff(&n,plane_n(s(0))(x(0)),plane_n(s(1))(x(1)));
+	    normalize(&n);
+	    plane_n(s(0))(x(0))=n;
+	    product(&n,n,-1.);
+	    plane_n(s(1))(x(1))=n;
+	    break;
+	  }
+	}
+      }
+    }
+    plane_c.resize(connect.get_size());
+    maxdist.resize(connect.get_size());
+    for (int s=0; s<connect.get_size(); s++) {
+      plane_c(s).resize(connect(s).get_size());
+      maxdist(s).resize(connect(s).get_size());
+      for (int x=0; x<connect(s).get_size(); x++) {
+	plane_c(s)(x)=inner_product(plane_n(s)(x),plane_o(s)(x));
+	maxdist(s)(x)=inner_product(plane_n(s)(x),polyform(connect(s)(x)).center)-plane_c(s)(x);
+      }
+    }
+  }
+  Real smooth_func(Real t) const {
+    return pow(t,3.);
+  }
+  Real operator()(const Array<Real> &x) const {
+    for (int s=0; s<plane_n.get_size(); s++) {
+      Array<Real> p(plane_n(s).get_size());
+      int i;
+      for (i=0; i<p.get_size(); i++) {
+	p(i)=inner_product(plane_n(s)(i),x)-plane_c(s)(i);
+	if (!border(s)(i) && p(i)<0) {break;}
+      }
+      if (i==p.get_size()) {
+	Real num=0.;
+	Real den=0.;
+	for (int j=0; j<p.get_size(); j++) {
+	  if (p(j)>=0) {
+	    Real w=smooth_func(p(j)/maxdist(s)(j));
+	    num+=w*polyform(connect(s)(j))(x);
+	    den+=w;
+	  }
+	}
+	return num/den;
+      }
+    }
+  }
+};
+
+int read_vector(Array<Real> *pa, istream &file) {
+  LinkedList<Real> l;
+  while (1) {
+    Real r;
+    file >> r;
+    if (file.eof()) break;
+    l << new Real(r);
+  }
+  LinkedList_to_Array(pa,l);
+}
+
+int read_vector(Array<Real> *pa, const char *filename) {
+  ifstream file(filename);
+  return read_vector(pa,file);
+}
+
+int read_square_matrix(Array2d<Real> *pa, istream &file) {
+  LinkedList<Real> l;
+  while (1) {
+    Real r;
+    file >> r;
+    if (file.eof()) break;
+    l << new Real(r);
+  }
+  int n=(int)sqrt((Real)l.get_size());
+  iVector2d size(n,n);
+  pa->resize(size);
+  MultiDimIterator<iVector2d> j(size);
+  LinkedListIterator<Real> i(l);
+  for (; i; i++,j++) {
+    (*pa)(j)=*i;
+  }
+}
+
+int read_square_matrix(Array2d<Real> *pa, const char *filename) {
+  ifstream file(filename);
+  return read_square_matrix(pa,file);
+}
+
+int read_equi_tensor(Tensor<Real> *pa, int dim, istream &file) {
+  LinkedList<Real> l;
+  while (1) {
+    Real r;
+    file >> r;
+    if (file.eof()) break;
+    l << new Real(r);
+  }
+  int n=(int)pow((Real)l.get_size(),1./(Real)dim);
+  Array<int> size(dim);
+  for (int d=0; d<dim; d++) {size(d)=n;}
+  pa->resize(size);
+  MultiDimIterator<Array<int> > j(size);
+  LinkedListIterator<Real> i(l);
+  for (; i; i++,j++) {
+    (*pa)(j)=*i;
+  }
+}
+
+int read_equi_tensor(Tensor<Real> *pa, int dim, const char *filename) {
+  ifstream file(filename);
+  return read_equi_tensor(pa,dim,file);
+}
+
+char *helpstring="Insert more help here";
+
+int main(int argc, char *argv[]) {
+  char *hesfilename="hessian.out";
+  int n=0;
+  int sigdig=5;
+  int dohelp=0;
+  int dummy=0;
+  AskStruct options[]={
+    {"","Skeleton for atat-like codes" MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-h","Input file defining the lattice (defaults: lat.in)",STRINGVAL,&hesfilename},
+    {"-n","An integer parameter",INTVAL,&n},
+    {"-sig","Number of significant digits printed (default: 5)",INTVAL,&sigdig},
+    {"-h","Display more help",BOOLVAL,&dohelp},
+    {"-d","Use all default values",BOOLVAL,&dummy}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+  Array<PolyForm> node(3);
+  read_vector(&node(0).center,"pos0.in");
+  {ifstream file("e0.in"); file >> node(0).coef0;}
+  node(0).coef.resize(2);
+  read_equi_tensor(&node(0).coef(0),1,"der0.in");
+  read_equi_tensor(&node(0).coef(1),2,"hes0.in");
+
+  read_vector(&node(1).center,"pos1.in");
+  {ifstream file("e1.in"); file >> node(1).coef0;}
+  node(1).coef.resize(2);
+  read_equi_tensor(&node(1).coef(0),1,"der1.in");
+  read_equi_tensor(&node(1).coef(1),2,"hes1.in");
+
+  read_vector(&node(2).center,"pos2.in");
+  {ifstream file("e2.in"); file >> node(2).coef0;}
+  node(2).coef.resize(2);
+  read_equi_tensor(&node(2).coef(0),1,"der2.in");
+  read_equi_tensor(&node(2).coef(1),2,"hes2.in");
+  /*
+  read_vector(&node(3).center,"pos3.in");
+  {ifstream file("e3.in"); file >> node(3).coef0;}
+  node(3).coef.resize(2);
+  read_equi_tensor(&node(3).coef(0),1,"der3.in");
+  read_equi_tensor(&node(3).coef(1),2,"hes3.in");
+  */
+  Array<Array<int> > connect;
+  {
+    ifstream cfile("con.in");
+    cfile >> connect;
+  }
+  InterpolPolyForm pot(node, connect);
+  Array<Real> x(3);
+  for (x(0)=-1; x(0)<=1; x(0)+=0.05) {
+    for (x(1)=-1; x(1)<=1; x(1)+=0.05) {
+      for (x(2)=0; x(2)<=0; x(2)+=0.05) {
+	cout << x(0) << " " << x(1) << " " << pot(x) << endl;
+      }
+    }
+    cout << endl;
+  }
+}
+
+/*
+  ifstream hesfile(hesfilename);
+  Array2d<Real> hes(iVector2d(n,n));
+  MultiDimIterator<iVector2d> i(iVector2d(n,n));
+  for (; i; i++) {
+    hesfile >> hes(i);
+  }
+  //  cout << hes << endl;
+  Array<Real> lambda;
+  Array2d<Real> vect;
+  diagonalize_symmetric_matrix(&lambda,&vect,hes);
+  for (int j=0; j<lambda.get_size(); j++) {
+    cout << lambda(j) << endl;
+  }
+
+*/
diff --git a/src/infdet.c++ b/src/infdet.c++
new file mode 100644
index 0000000..5c3a1a0
--- /dev/null
+++ b/src/infdet.c++
@@ -0,0 +1,514 @@
+#include "version.h"
+#include <fstream.h>
+#include "linalg.h"
+#include "stringo.h"
+#include "xtalutil.h"
+#include "parse.h"
+#include "opti.h"
+#include "strinterf.h"
+
+class MotionEpicycle: public FunctionWithGrad {
+  FunctionWithGrad *pfunc;
+  OptimizerParam sparam;
+  OptimizerParam sparam_save;
+  Real slen;
+  Real constif;
+  Array<Real> s0;
+  Real energy;
+  Array<Real> gradenergy;
+public:
+  MotionEpicycle(FunctionWithGrad *_pfunc): FunctionWithGrad(), sparam(), s0(), gradenergy() {pfunc=_pfunc;}
+  void init(const OptimizerParam &_sparam, Real _slen, Real _constif) {
+    sparam=_sparam;
+    sparam_save=_sparam;
+    slen=_slen;
+    constif=_constif;
+  }
+  void set_arg(const Array<Real> &c) {
+    cout << "Ion Motion" << endl;
+    SmallEpicycle sepi(pfunc);
+    sepi.init(c);
+    energy=pfunc->get_val(); // assumes set_arg was called in sepi;
+    Array<Real> f0;
+    pfunc->get_grad(&f0);
+
+    system("cp str.out str_current.out");
+
+    cout << "grad(c)= "; tracev(f0);
+    if (s0.get_size()==0) {
+      ifstream file("epidir.out");
+      if (file) {
+	file >> s0;
+      }
+      else {
+	product(&s0,f0,-slen/norm(f0));
+	//	for (int i=0; i<s0.get_size(); i++) {
+	//	  s0(i)+=(2*uniform01()-1.)*sparam.trialstep*slen;
+	//	}
+      }
+      product(&s0,s0,slen/norm(s0));
+    }
+    Array<Real> ds0(s0);
+    conjugate_gradient_on_sphere(&s0,sparam,&sepi);
+    diff(&ds0,ds0,s0);
+    if (norm(ds0)!=0.0) {sparam.trialstep=max(min(1.5*norm(ds0),sparam_save.trialstep),sparam.trialstep/10.);}
+    cout << "epi_trial_step= " << sparam.trialstep << endl;
+    cout << "epidir= " << s0.get_size() << " "; tracev(s0);
+    {
+      ofstream file("epidir.out");
+      file << s0;
+    }
+
+    {
+      ofstream file("epipos.out");
+      file << c;
+    }
+    cout << "epipos= " << c.get_size() << " "; tracev(c);
+
+    Array<Real> f1,f2;
+    Real e1,e2;
+    Array<Real> cs;
+
+    sum(&cs,c,s0);
+    //pfunc->set_arg(cs);
+    pfunc->get_grad(&f1);
+    e1=pfunc->get_val();
+    cout << "plotend1= "; tracevl(cs);
+    cout << e1 << endl;
+
+    diff(&cs,c,s0);
+    pfunc->set_arg(cs);
+    pfunc->get_grad(&f2);
+    e2=pfunc->get_val();
+    cout << "plotend2= "; tracevl(cs);
+    cout << e2 << endl << endl << endl;
+
+    cout << "grad(c+s)= "; tracev(f1);
+    cout << "grad(c-s)= "; tracev(f2);
+    Real s2=inner_product(s0,s0);
+    Real mcurv=-(e1+e2-2.*energy)/s2;
+    Array<Real> gradmcurv;
+    product(&gradmcurv,f0,-2.);
+    sum(&gradmcurv,gradmcurv,f1);
+    sum(&gradmcurv,gradmcurv,f2);
+    product(&gradmcurv,gradmcurv,-1./s2);
+
+    {
+      Array<Real> tmp;
+      cout << "plotend3= "; tracevl(c);
+      cout << energy << endl;
+      product(&tmp,gradmcurv,-slen/norm(gradmcurv));
+      sum(&tmp,c,tmp);
+      cout << "plotend4= "; tracevl(tmp);
+      cout << energy << endl << endl << endl;
+    }
+
+    Array<Real> fperp;
+    ortho_project(&fperp,gradmcurv,f0);
+    
+    //Real zerocurv=-mcurv/norm(gradmcurv);
+    if (constif==0.) {
+      //      constif=norm(fperp)/max(fabs(zerocurv),1e-2);
+      constif=norm(fperp)/fabs(mcurv);
+      cout << "constraint_stiffness= " << constif << endl;
+    }
+    Array<Real> fpar;
+    
+    product(&fpar,gradmcurv,mcurv*constif/norm(gradmcurv));
+
+    sum(&gradenergy,fpar,fperp);
+    //cout << "constraint_closeness= " << zerocurv << endl;
+    cout << "grad_par= "; tracev(fpar);
+    cout << "grad_perp= "; tracev(fperp);
+    cout << "grad_tot= "; tracev(gradenergy);
+    cout << "grad_norm par= " << norm(fpar) << " perp= " << norm(fperp) << endl;
+    cout << "mincurv= " << -mcurv << "  energy= " << energy << "  grad_norm= " << norm(gradenergy) << endl;
+  }
+  Real get_val(void) const {return energy;}
+  void get_grad(Array<Real> *df) const {*df=gradenergy;}
+};
+
+Real find_min_in_unstable(Array<Real> *pc, const OptimizerParam &sparam, Real slen, const OptimizerParam &steepparam, const OptimizerParam &ionparam, Real constif, FunctionWithGrad *pfunc) {
+  MotionEpicycle mepi(pfunc);
+  mepi.init(sparam,slen,constif);
+  if (steepest_descent(pc,steepparam,&mepi)) {return mepi.get_val();}
+  cout << "STARTCG" << endl;
+  conjugate_gradient(pc,ionparam,&mepi);
+  return mepi.get_val();
+}
+
+//these are dummy functions for debugging;
+
+Real myfr(Real r) {
+  return ipow(r,2)/2.-ipow(r,3)/6.;
+}
+
+Real myf(Real x, Real y) {
+  //  return pow(1+cos(x),1.5)+pow(1+cos(y),1.5)+sqr(z);
+  //  return myfr(sqrt(sqr(x)+sqr(y)))+1.0*sqr(y)+x/8.+3.*exp(-sqr(x-2.3)-sqr(y-0.5))+sqr(x)+0.2*y;
+  return myfr(sqrt(sqr(x)+sqr(y)))+1.0*sqr(y)+x/8.+3.*exp(-sqr(x-2.3)-sqr(0.75*(y-0.5)))+sqr(x)+0.2*y;
+}
+
+class MyFunc: public FunctionWithGrad {
+  Array<Real> x;
+  Array<Real> df;
+public:
+  MyFunc(void): FunctionWithGrad(), x() {}
+  void set_arg(const Array<Real> &_x) {
+    x=_x;
+    df.resize(x.get_size());
+    Real dx=0.01;
+    df(0)=(myf(x(0)+dx,x(1))-myf(x(0)-dx,x(1)))/(2.*dx);
+    df(1)=(myf(x(0),x(1)+dx)-myf(x(0),x(1)-dx))/(2.*dx);
+    //cout << "gnorm= " << norm(df) << endl;
+}
+  Real get_val(void) const {return myf(x(0),x(1));}
+  void get_grad(Array<Real> *pdf) const {
+    *pdf=df;
+  }
+};
+
+class MyHiDFunc: public FunctionWithGrad {
+  Array<Real> lambda;
+  Array<Real> slope;
+  Real f;
+  Array<Real> df;
+public:
+  int dim;
+  MyHiDFunc(void): FunctionWithGrad(), f(0), df(), lambda(), slope() {
+    dim=100;
+    lambda.resize(dim);
+    slope.resize(dim);
+    for (int i=0; i<lambda.get_size(); i++) {
+      lambda(i)=uniform01();
+      slope(i)=0*uniform01();
+    }
+    cout << "lambda= ";
+    tracev(lambda);
+    cout << endl;
+  }
+  void set_arg(const Array<Real> &x) {
+    product_diag(&df,lambda,x);
+    f=inner_product(df,x)/2.;
+    sum(&df,df,slope);
+    for (int i=0; i<lambda.get_size(); i++) {
+      df(i)+=0*(uniform01()-0.5);
+    }
+    f+=inner_product(slope,x);
+  }
+  Real get_val(void) const {return f;}
+  void get_grad(Array<Real> *pdf) const {
+    *pdf=df;
+  }
+};
+
+class MyFunk: public Function1DWithGrad {
+  Real x;
+  Real f(Real y) const {return -8./(1.+ipow(y-1,8))-y*exp(-0.5*y);}
+public:
+  void set_arg(Real _x) {x=_x; cout << x << " " << f(x) << endl;}
+  Real get_val(void) const {return f(x);}
+  Real get_grad(void) const {Real dx=1e-3; return (f(x+dx)-f(x-dx))/(2.*dx);}
+  
+};
+
+//end dummy functions;
+
+extern char *helpstring;
+
+int main(int argc, char *argv[]) {
+  // parse command line arguments or display help (see getvalue.h);
+  int dohelp=0;
+  
+  int sigdig=5;
+  OptimizerParam sparam,steepparam,ionparam;
+  sparam.gradtol=0.04;
+  sparam.trialstep=0.1;
+  sparam.maxstep=5.;
+  sparam.multline=2.0;
+  sparam.maxbrakline=5;
+  sparam.maxitline=3;
+  sparam.maxitcg=20;
+  sparam.badstrike=2;
+  sparam.itreset=5;
+  Real slen=0.1;
+
+  steepparam.trialstep=3e-3;
+  steepparam.maxitcg=0;
+
+  ionparam.gradtol=0.1;
+  ionparam.trialstep=0.005;
+  ionparam.maxstep=5.;
+  ionparam.multline=2.0;
+  ionparam.maxbrakline=5;
+  ionparam.maxitline=3;
+  ionparam.maxitcg=40;
+  ionparam.badstrike=2;
+  ionparam.itreset=5;
+  Real constif=30.0;
+  Real forcefact=3.;
+  int dimstrain=3;
+  int noscale=0;
+  int sleeptime=5;
+
+  int outputstr=0;
+  int relax=0;
+  int debug=0;
+  int analex=0;
+  int defaults=0;
+  Array<Real> tmpparam(2);
+  tmpparam(0)=1.9;
+  tmpparam(1)=-2.0;
+
+  AskStruct options[]={
+    {"","INFlection DETection method " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-h","Display more help",BOOLVAL,&dohelp},
+    {"-egt","Epicycle Gradient Tolerance",REALVAL,&sparam.gradtol},
+    {"-ets","Epicycle Trial Step",REALVAL,&sparam.trialstep},
+    {"-ems","Epicycle Maximum Step multiplier",REALVAL,&sparam.maxstep},
+    {"-eml","Epicycle Multiplier in Line minimization",REALVAL,&sparam.multline},
+    {"-ebl","Epicycle maximum number of Bracketing steps in Line minimizations",INTVAL,&sparam.maxbrakline},
+    {"-eil","Epicycle maximum number of Iterations in Line minimizations",INTVAL,&sparam.maxitline},
+    {"-eic","Epicycle maximum number of Iterations in Conjugate gradient",INTVAL,&sparam.maxitcg},
+    {"-ebf","Epicycle motion Bad step Forgiveness",INTVAL,&sparam.badstrike},
+    {"-eir","Epicycle iterations between conjugate gradient reset",INTVAL,&sparam.itreset},
+    {"-el","Epicycle Length",REALVAL,&slen},
+
+    {"-ism","Ion motion Steepest descent Multiplier",REALVAL,&steepparam.trialstep},
+    {"-isi","Ion motion Steepest maximum number of Iterations",INTVAL,&steepparam.maxitcg},
+    {"-igt","Ion motion Gradient Tolerance",REALVAL,&ionparam.gradtol},
+    {"-its","Ion motion Trial Step",REALVAL,&ionparam.trialstep},
+    {"-ims","Ion motion Maximum Step multiplier",REALVAL,&ionparam.maxstep},
+    {"-iml","Ion motion Multiplier in Line minimization",REALVAL,&ionparam.multline},
+    {"-ibl","Ion motion maximum number of Bracketing steps in Line minimizations",INTVAL,&ionparam.maxbrakline},
+    {"-iil","Ion motion maximum number of Iterations in Line minimizations",INTVAL,&ionparam.maxitline},
+    {"-iic","Ion motion maximum number of Iterations in Conjugate gradient",INTVAL,&ionparam.maxitcg},
+    {"-ibf","Ion motion Bad step Forgiveness",INTVAL,&ionparam.badstrike},
+    {"-iir","Ion motion iterations between conjugate gradient reset",INTVAL,&ionparam.itreset},
+    {"-ics","Ion motion Curvature constraint Stiffness (0=automatic)",REALVAL,&constif},
+
+    {"-ff","Force scale Factor",REALVAL,&forcefact},
+    {"-ds","Dimension of the strain relaxation allowed (0: none, 1: along x, 2: along y,z, 3: along x,y,z (default)) ",INTVAL,&dimstrain},
+    {"-ns","Do Not Scale tolerance with number of atoms",BOOLVAL,&noscale},
+    {"-st","Sleep Time between read access",INTVAL,&sleeptime},
+    {"-d","Use all default values",BOOLVAL,&defaults},
+    {"-os","Output Structure defined by epipos.out into str.out",BOOLVAL,&outputstr},
+    {"-r","Relax to minimum",BOOLVAL,&relax},
+    {"","For debugging only:",TITLEVAL,NULL},
+    {"-db","debug",BOOLVAL,&debug},
+    {"-aex","Analytical Example (for debugging)",BOOLVAL,&analex},
+    {"-t1","Temp param 1",REALVAL,&tmpparam(0)},
+    {"-t2","Temp param 2",REALVAL,&tmpparam(1)}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+
+  steepparam.gradtol=ionparam.gradtol;
+
+
+  if (analex) {
+    
+    {
+      MyHiDFunc f;
+      Array<Real> s0(f.dim);
+      for (int i=0; i<s0.get_size(); i++) {
+	s0(i)=uniform01();
+      }
+      product(&s0,s0,slen/norm(s0));
+      //      conjugate_gradient_on_sphere(&s0,sparam,&f);
+      conjugate_gradient(&s0,sparam,&f);
+      cout << "optimized dir:";
+      tracev(s0);
+      cout << endl;
+      exit(0);
+    }
+    
+    {
+      Real dx=0.01;
+      ofstream file("ftmp.out");
+      Array<Real> x(2);
+      for (x(0)=-2.; x(0)<=2.; x(0)+=0.05) {
+	for (x(1)=-2.; x(1)<=2.; x(1)+=0.05) {
+	  Real gxx=(myf(x(0)+dx,x(1))+myf(x(0)-dx,x(1))-2.*myf(x(0),x(1)))/sqr(dx);
+	  Real gyy=(myf(x(0),x(1)+dx)+myf(x(0),x(1)-dx)-2.*myf(x(0),x(1)))/sqr(dx);
+	  Real gxy=(myf(x(0)+dx,x(1)+dx)-myf(x(0)+dx,x(1)-dx) - ( myf(x(0)-dx,x(1)+dx)-myf(x(0)-dx,x(1)-dx) ) )/sqr(dx)/4.0;
+	  Real t=(gxx+gyy)/2.;
+	  Real d=gxx*gyy-gxy*gxy; // 1*x^2-2*t*x+d;
+	  Real mincurv=t-sqrt(sqr(t)-d);
+	  file << x(0) << " " << x(1) << " " << myf(x(0),x(1)) << " " << mincurv << endl;
+	}
+	file << endl;
+      }
+    }
+
+    MyFunc f;
+    Array<Real> x(2);
+    //  x(0)=1.2; x(1)=0.5;
+    //    x(0)=1.9; x(1)=-0.2;
+    x=tmpparam;
+
+    if (relax) {
+      Real e=conjugate_gradient(&x,ionparam,&f);
+    }
+    else {
+      Real e=find_min_in_unstable(&x,sparam,slen,steepparam,ionparam,constif,&f);
+    }
+    exit(0);
+  }
+
+
+  rMatrix3d axes;
+  Structure str;
+  Array<AutoString> atom_label;
+  {
+    Array<Array<int> > site_type_list;
+    ifstream file("str.in");
+    if (!file) {ERRORQUIT("Unable to open str.in");}
+    parse_lattice_file(&str.cell,&str.atom_pos,&str.atom_type,&site_type_list,&atom_label,file,&axes);
+    fix_atom_type(&str,site_type_list);
+  }
+
+  if (!noscale) {
+    Real scaletol=(Real)str.atom_pos.get_size();
+    sparam.gradtol*=scaletol;
+    ionparam.gradtol*=scaletol;
+    steepparam.gradtol*=scaletol;
+  }
+
+  OptimizedStructure optstr;
+  Array<Real> x;
+  optstr.init(&x,axes,str,atom_label,forcefact,dimstrain);
+  optstr.sleeptime=sleeptime;
+
+  Real e;
+  if (outputstr) {
+    ifstream file("epipos.out");
+    if (file) {
+      file >> x;
+    }
+    Structure curstr;
+    optstr.vect_to_str(&curstr,x);
+    {
+      ofstream file("str.out");
+      file.setf(ios::fixed);
+      file.precision(5);
+      write_structure(curstr,atom_label,axes,file,0);
+    }
+  }
+  else if (relax) {
+    e=conjugate_gradient(&x,ionparam,&optstr);
+  }
+  else if (debug) {
+    for (int j=0; j<6; j++) {
+      x(j)=(uniform01()-0.5)*0.1;
+    }
+    for (int i=0; i<ionparam.maxitline; i++) {
+      optstr.set_arg(x);
+      cout << "energy: " << optstr.get_val() << endl;
+      Array<Real> g;
+      optstr.get_grad(&g);
+      cout << "pred: " << optstr.get_val()+g(ionparam.maxitcg)*ionparam.trialstep << endl;
+      x(ionparam.maxitcg)+=ionparam.trialstep;
+    }
+    /*
+    MotionEpicycle epi(&optstr);
+    epi.init(sparam, slen, constif);
+    for (int i=0; i<ionparam.maxitline; i++) {
+      epi.set_arg(x);
+      cout << "energy: " << epi.get_val() << endl;
+      Array<Real> g;
+      epi.get_grad(&g);
+      cout << "pred: " << epi.get_val()+g(ionparam.maxitcg)*ionparam.trialstep << endl;
+      x(ionparam.maxitcg)+=ionparam.trialstep;
+    }
+    */
+  }
+  else {
+    ifstream file("epipos.out");
+    if (file) {
+      file >> x;
+    }
+    e=find_min_in_unstable(&x, sparam,slen,steepparam,ionparam,constif,&optstr);
+  }
+
+  {
+    ofstream ofile("cenergy.out");
+    ofile.setf(ios::fixed);
+    ofile.precision(sigdig);
+    ofile << e << endl;
+  }
+
+  Structure relstr;
+  optstr.vect_to_str(&relstr,x);
+  {
+    ofstream ofile("cstr_relax.out");
+    ofile.setf(ios::fixed);
+    ofile.precision(sigdig);
+    write_structure(relstr,atom_label,axes,ofile,0);
+  }
+  cout << "infdet terminated normally" << endl;
+  
+  /*  
+  MyFunc f;
+
+  OptimizerParam ionparam;
+  ionparam.gradtol=1e-4;
+  ionparam.trialstep=0.02;
+  ionparam.maxstep=1.0;
+  ionparam.multline=2.0;
+  ionparam.maxitline=20;
+  ionparam.maxitcg=40;
+
+  Array<Real> x(2);
+  x(0)=1.8; x(1)=-0.3;
+
+  conjugate_gradient(&x,ionparam,&f);
+  */
+
+/*
+  OptimizerParam param;  
+  param.gradtol=1e-3;
+  param.trialstep=0.02;
+  param.maxstep=0.3;
+  param.multline=2.0;
+  param.maxitline=20;
+  MyFunk func;
+  Real x=0;
+  func.set_arg(x);
+  min_func1d(&x,param,&func);
+  cout << "Min= " << x << endl;
+*/
+
+  /*
+  {
+    rMatrix3d s;
+    Array<Real> x(7);
+    for (int i=0; i<7; i++) {x(i)=i;}
+    for (int d=3; d>=0; d--) {
+      Array6_to_Matrix3d(&s,x,d);
+      cout << d << endl;
+      cout << s << endl;
+    }
+    for (int i=0; i<3; i++) {
+      for (int j=0; j<3; j++) {
+	s(i,j)=i*3+j;
+      }
+    }
+    for (int d=3; d>=0; d--) {
+      cout << num_strain_dim(d) << endl;
+      for (int i=0; i<x.get_size(); i++) {x(i)=1.1;}
+      Matrix3d_to_Array6(&x,s,d);
+      cout << d << endl;
+      cout << x << endl;
+    }
+    
+    exit(1);
+  }
+  */
+}
diff --git a/src/infdethelp.hlp b/src/infdethelp.hlp
new file mode 100644
index 0000000..5f3d283
--- /dev/null
+++ b/src/infdethelp.hlp
@@ -0,0 +1,112 @@
+Summary
+
+This code seeks to find the geometry that has the minimum energy under the constrain that its softest phonon mode(s) has zero frequency.
+
+The algorithm is described in:
+A. van de Walle, S. Kadkhodaei, R. Sun, and Q.-J. Hong., 'Epicycle method for elasticity limit calculations.',
+Phys. Rev. B, 95:144113, 2017. http://dx.doi.org/10.1103/PhysRevB.95.144113
+
+A theoretical motivation for using such a quantity can be found in:
+A. van de Walle, Q. Hong, S. Kadkhodaei, and R. Sun., 'The free energy of mechanically unstable phases', Nature Commun. 6, 7559 (2015).
+http://dx.doi.org/10.1038/ncomms8559
+
+This is code often invoked automatically within the script robustrelax_xxxx with the -id option. In this case, all options are passed
+with -idop \"[any of the options described below]\". Also, all files described below then reside in the 01 subdirectory and the log file
+is 01/infdet.log .
+
+It is implemented as two nested optimization problems:
+-an inner optimization problem to find the softest phonon mode using a modification of the dimer method (called the epicycle method) and
+-an outer optimization problem to find the actual atomic geometry.
+An epicycle differs from a dimer in that one of the system images lies in the center and the other one is rotating around it while in a dimer
+the two images lie symmetrically about the center.
+
+All options that pertain to the inner 'epicycle' optimization start with '-e' while
+those that control ionic (and cell parameter) movement start with '-i'.
+Both optimization are implemented via a conjugate gradient algorithm.
+
+Parameters controlling the optimization
+
+-el  (Epicycle Length, in Angstrom) specifies the distance between the two images of the epicycle.
+-egt (Epicycle Gradient Tolerance, in eV/Ang^2) is the stopping criterion for the soft mode search algorithm.
+-ets (Epicycle Trial Step, in radiant) trial step for the line minimizations.
+     If this trial step fails to bracket the minimum, the step is size multiplied by the...
+-eml (Epicycle Multiplier in Line minimization) until the minimum is bracketed.
+     But the step size will never exceed the...
+-ems (Epicycle Maximum Step multiplier).
+     The actual maximum step is equal to trial step times the multiplier.
+     Bracketing stops when a bracket is found or the
+-ebl (Epicycle maximum number of Bracketing steps in Line minimizations) is reached.
+     Once the bracketing step is done, the algorithm does a sequant search, finding the point most likely to have zero derivative
+     based on the derivatives at the end points of the bracket. If the predicted point falls too close to the endpoints
+     (not in the middle half of the bracket) a bisection step is taken instead, except the first 't' times this occurs,
+     where 't' is the...
+-ebf (Epicycle motion Bad step Forgiveness).
+     This is repeated until either the gradiant tolerance is met (-egt divided by sqrt(number of degrees of freedom ) or the...
+-eil (Epicycle maximum number of Iterations in Line minimizations) is reached.
+     The line minimizations are embedded in a conjugate gradient proceedure which is repeated until the gradient tolerance (-egt) is met or the ...
+-eic (Epicycle maximum number of Iterations in Conjugate gradient) is reached.
+     As in any conjugate gradient method, the conjugate direction reset to steepest descent every...
+-eir (Epicycle iterations between conjugate gradient reset) steps.
+
+For the outer optimization problem (ion motion), the same parameters are available: with the initial '-e' replaced by '-i':
+-igt,-its,-iml,-ims,-ibl,-ibf,-iil,-iic,iir.
+     One difference is that -igt is in eV/Ang and -its and -ims are in Angstrom.
+     Since the outer optimization takes into account two criteria (curvature and energy), it needs
+     one multiplier to convert curvature gradient into force (so they can be combined into a single force):
+-ics (Ion motion Curvature constraint Stiffness) If this is set to zero (the default), the multiplier is automatically set to make
+     the curvature gradient and the force equal at the first step and then kept constant thereafter.
+     In addition, the outer optimization start with a few steps of steepest descent, indicated by the
+-isi (Ion motion Steepest maximum number of Iterations) parameter.
+     This helps because the outer optimization problem can be far from quadratic in behavior initially.
+     The step size is equal to the force times the
+-ism (Ion motion Steepest descent Multiplier, in Angstrom^2/eV).
+     The outer optimization problem also optimizes cell shape in addition to ionic coordinates.
+     To make cell degress of freedom comparable to atomic coordinates, the following scaling is used:
+     The 'force' on the cell is Omega^(2/3) * (stress tensor) * f where Omega is the average atomic volume for the initial configuration
+     and f is a constant set with:
+ -ff (Force scale Factor, dimensionless).
+     The cell shape is parametrized by n*Omega^(1/3)*strain/f where n is the number of atoms.
+     This convention ensures that stress and cell parameters scale approriately with cell size and have units and magnitudes
+     comparable to the atomic coordinates. Note that the atomic coordinates are stored internally as the coordinates for the
+     initial cell shape (and are distorded according the strain acting on the cell).
+-ds  indicates whether and how to relax the cell shape. 3 (the default) means fully general 3d strains are allowed, 2 means means fully general 2d strains, etc.
+     0 means no cell relaxations are allowed.
+     The unique axis is x be default but can be changed by adding 4 (for y axis) or 8 (for z axis).
+-st (Sleep Time between read access) is the time between each attempt to check if the calculation lauched has completed.
+
+Input files
+  str.in  The initial structure geometry in standard ATAT format (see mmaps -h)
+ Optionally the following files can be read to continue a previous run (see below for a description):
+  epidir.out
+  epipos.out
+
+Final output files
+  cstr_relax.out  The optimized inflection point geometry at the end of the calculations.
+  cenergy.out     The corresponding final energy.
+  stdout          Log file (written to infdet.log if called by robustrelax_xxxx)
+
+A few notes about the log file (assuming it is redirected to infdet.log):
+  -The inner optimization problem output is bracketted by the phrases 'begin on_sphere' and 'end on_sphere'.
+  -For a quick overview of the progress, use:      grep curv infdet.log
+  -For a more detailed view (each c.g. step), use: grep norm infdet.log
+   The inner optimization steps are indicated by s_gnorm while the outer by l_gnorm.
+  -To see each function evaluation, use:           grep dfx infdet.log
+  -To see the whole history of epicycle positions and directions:
+                                                   grep -e epipos -e epidir infdet.log
+
+Intermediate input/output files
+ The infdet code relies on an external program to obtain its energy and force data. At each optimization step, it writes:
+  busy            A semaphore file indicating that the external program should run now.
+  str.out         The current geometry to be run by the external code
+ When done, the external program deletes the busy file and infdet knows it has to read:
+  force.out       the forces acting on each atom (one 3d vector per line)
+  stress.out      the stress tensor acting on the cell
+  energy          the total energy
+  str_relax.out   the atomic coordinate (same as str.out but perhaps re-ordered - forces will be re-ordered accordingly)
+
+ As the optimization progresses, the current status is written to various files:
+  str_current.out   the current best approximation to the inflection point (in standard ATAT format)
+  epipos.out        the current best approximation to the inflection point (as a vector, in internal format)
+  epidir.out        the current direction of the epicycle (softest phonon mode)
+                    Note that the whole history of these values are available in the log file, prefixed by
+                    epipos= and epidir= , which can be used to restart an aborted or misbehaving run.
diff --git a/src/integer.c++ b/src/integer.c++
new file mode 100644
index 0000000..5d8efb5
--- /dev/null
+++ b/src/integer.c++
@@ -0,0 +1,57 @@
+#include "integer.h"
+
+Real zero_tolerance=1e-3;
+
+int least_common_multiple(int a, int b) {
+  int test=2;
+  int divider=1;
+  while (test<=a && test<=b) {
+    if ((a/test)*test == a && (b/test)*test == b) divider=test;
+    test=test+1;
+  }
+  return a*b/divider;
+}
+
+Real sign(Real x) {
+  return (x<0 ? -1. : (x>0 ? 1. : 0.));
+}
+
+int integer_ratio(int *pp, int *pq, Real x, Real epsilon) {
+  int &p=*pp;
+  int &q=*pq;
+  int maxit=20;
+  int p1,q1,p2,q2,n,g;
+  Real r;
+
+  n=(int)rint(x);
+  r=x-n;
+  g=(int)sign(r);
+  p=n;
+  p1=p;
+  q1=1;
+  q=1;
+  p2=1;
+  q2=0;
+
+  int counter=0;
+  while (fabs((Real)p/(Real)q-x) > epsilon) {
+    n=(int)rint(g/r);
+    r=g/r-n;
+    p=n*p1+g*p2;
+    q=n*q1+g*q2;
+    g=
+    p2=p1;
+    q2=q1;
+    p1=p;
+    q1=q;
+    counter++;
+    if (counter>maxit) return 0;
+  }
+  return 1;
+}
+
+int factorial(int n) {
+  int f=1;
+  for (int i=2; i<=n; i++) {f*=i;}
+  return f;
+}
diff --git a/src/integer.hh b/src/integer.hh
new file mode 100644
index 0000000..0be48c0
--- /dev/null
+++ b/src/integer.hh
@@ -0,0 +1,21 @@
+#ifndef _INTEGER__H_
+#define _INTEGER__H_
+ 
+#include <math.h>
+#include "misc.h"
+
+extern Real zero_tolerance;
+
+inline int near_zero(Real x) {
+  return (fabs(x)<zero_tolerance);
+}
+
+inline int is_int(Real x) {
+  return (fabs(x-rint(x)) < zero_tolerance);
+}
+
+int least_common_multiple(int a, int b);
+int integer_ratio(int *p, int *q, Real x, Real epsilon);
+int factorial(int n);
+
+#endif
diff --git a/src/iwulff.c++ b/src/iwulff.c++
new file mode 100644
index 0000000..d8a30ca
--- /dev/null
+++ b/src/iwulff.c++
@@ -0,0 +1,173 @@
+#include <fstream.h>
+#include "parse.h"
+#include "getvalue.h"
+#include "version.h"
+
+char *helpstring="Insert more help here";
+
+int main(int argc, char *argv[]) {
+  // parsing command line. See getvalue.hh for details;
+  char *strfilename="str.out";
+  char *procfilename="";
+  Real r=10;
+  int nbneigh=0;
+  int sigdig=5;
+  int nbu=40;
+  int nbv=20;
+  Real slab=5;
+  Real bufwid=0.;
+  int dohelp=0;
+  int dummy=0;
+  AskStruct options[]={
+    {"","Inverse WULFF construction " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-s","Input file defining the structure (default: str.out)",STRINGVAL,&strfilename},
+    {"-r","radius",REALVAL,&r},
+    {"-nn","max number of neighbor for solute removal",INTVAL,&nbneigh},
+    {"-nu","number of horizontal subdivisions",INTVAL,&nbu},
+    {"-nv","number of vertical   subdivisions",INTVAL,&nbv},
+    {"-pf","Output file containing the processed structure (default: no output)",STRINGVAL,&procfilename},
+    {"-st","Slab Thickness",REALVAL,&slab},
+    {"-bw","Buffer width",REALVAL,&bufwid},
+    {"-sig","Number of significant digits printed (default: 5)",INTVAL,&sigdig},
+    {"-h","Display more help",BOOLVAL,&dohelp},
+    {"-d","Use all default values",BOOLVAL,&dummy}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+
+  cout.setf(ios::fixed);
+  cout.precision(sigdig);
+
+  // parsing lattice and structure files. See parse.hh for detail;
+  Structure str;
+  Array<Arrayint> labellookup;
+  Array<AutoString> label;
+  rMatrix3d axes;
+  {
+    ifstream strfile(strfilename);
+    if (!strfile) ERRORQUIT("Unable to open structure file");
+    parse_lattice_file(&str.cell, &str.atom_pos, &str.atom_type, &labellookup, &label, strfile, &axes);
+  }
+
+  int nbcut=0;
+  for (int at=0; at<str.atom_pos.get_size(); at++) {
+    int nn=0;
+    for (int at2=0; at2<str.atom_pos.get_size(); at2++) {
+      if (norm(str.atom_pos(at)-str.atom_pos(at2))<r) {nn++;}
+    }
+    nn--;
+    //    cerr << nn << endl;
+    if (nn<=nbneigh) {
+      str.atom_type(at)=-1;
+      nbcut++;
+    }
+  }
+  cerr << "Solutes deleted= " << nbcut << endl;
+
+  if (bufwid>0) {
+    Array<rVector3d> shift(3);
+    rMatrix3d reclat=~(!str.cell);
+    for (int d=0; d<3; d++) {
+      cerr << d << endl;
+      rVector3d u=reclat.get_column(d);
+      u.normalize();
+      for (int e=0; e<2; e++) {
+	rVector3d refpt=str.cell.get_column(d)*(Real)e;
+	cerr << refpt << endl;
+	int at;
+	for (at=0; at<str.atom_pos.get_size(); at++) {
+	  if (str.atom_type(at)>=0) {
+	    Real d=fabs((str.atom_pos(at)-refpt)*u);
+	    if (d<=bufwid) break;
+	  }
+	}
+	if (at!=str.atom_pos.get_size()) {
+	  for (Real z=0; z<fabs(str.cell.get_column(d)*u); z+=bufwid) {
+	    int at2;
+	    for (at2=0; at2<str.atom_pos.get_size(); at2++) {
+	      if (str.atom_type(at2)>=0) {
+		Real d=fabs(str.atom_pos(at)*u-z);
+		if (d<=bufwid) break;
+	      }
+	    }
+	    if (at2==str.atom_pos.get_size()) {
+	      shift(d)=str.cell.get_column(d);
+	      shift(d).normalize();
+	      shift(d)=shift(d)*(-z);
+	      cerr << "Shift along dimension " << d << " = " << shift(d) << endl;
+	      break;
+	    }
+	  }
+	  break;
+	}
+	else {
+	  cerr << "No shift along dimension " << d << endl;
+	  shift(d)=rVector3d(0.,0.,0.);
+	}
+      }
+    }
+    rMatrix3d icell=!str.cell;
+    for (int at=0; at<str.atom_pos.get_size(); at++) {
+      rVector3d v=str.atom_pos(at)+shift(0)+shift(1)+shift(2);
+      str.atom_pos(at)=str.cell*(mod1(icell*v));
+    }
+  }
+  if (strlen(procfilename)>0) {
+    ofstream file(procfilename);
+    rMatrix3d iaxes=!axes;
+    write_axes(axes,file,0);
+    rMatrix3d frac_cell=iaxes*str.cell;
+    for (int i=0; i<3; i++) {
+      file << frac_cell.get_column(i) << endl;
+    }
+    for (int i=0; i<str.atom_pos.get_size(); i++) {
+      file << (iaxes*str.atom_pos(i)) << " ";
+      if (str.atom_type(i)==-1) {
+	file << "Vac" << endl;
+      }
+      else {
+	file << label(labellookup(str.atom_type(i))(0)) << endl;
+      }
+    }
+  }
+
+  rVector3d org(0.,0.,0.);
+  int nbat=0;
+  for (int at=0; at<str.atom_pos.get_size(); at++) {
+    if (str.atom_type(at)>=0) {
+      nbat++;
+      org+=str.atom_pos(at);
+    }
+  }
+  org=org/(Real)nbat;
+  
+  Real du=2.*M_PI/(Real)nbu;
+  Real dv=M_PI/(Real)nbv;
+  for (Real u=0; u<2.*M_PI+du/2.; u+=du) {
+    for (Real v=0; v<M_PI+dv/2; v+=dv) {
+      rVector3d dir(cos(u)*sin(v),sin(u)*sin(v),cos(v));
+      Real maxp=0;
+      for (int at=0; at<str.atom_pos.get_size(); at++) {
+	if (str.atom_type(at)>=0) {
+	  maxp=max(maxp,(str.atom_pos(at)-org)*dir);
+	}
+      }
+      int nbslab=0;
+      for (int at=0; at<str.atom_pos.get_size(); at++) {
+	if (str.atom_type(at)>=0) {
+	  Real p=(str.atom_pos(at)-org)*dir;
+	  if (maxp-p<=slab) {nbslab++;}
+	}
+      }
+      cout << u << "\t" << v << "\t" << maxp << "\t" << nbslab << endl;
+    }
+    cout << endl;
+  }
+  
+}
diff --git a/src/keci.c++ b/src/keci.c++
new file mode 100644
index 0000000..993f0aa
--- /dev/null
+++ b/src/keci.c++
@@ -0,0 +1,25 @@
+#include "keci.h"
+#include "linalg.h"
+
+void MultiKSpaceECI::get_k_space_eci(Array2d<Complex> *pft_eci, const rVector3d &k, Real x) {
+  if (theonlyone) {
+    theonlyone->get_k_space_eci(pft_eci,k,x);
+    return;
+  }
+  zero_array(pft_eci);
+  iVector2d size=pft_eci->get_size();
+  Array2d<Complex> mat;
+  LinkedListIterator<KSpaceECI> i(*this);
+  for ( ; i; i++) {
+    i->get_k_space_eci(&mat,k,x);
+    sum(pft_eci,*pft_eci,mat);
+  }
+}
+
+void MultiKSpaceECI::check_only_one(void) {
+  if (LinkedList<KSpaceECI>::get_size()==1) {
+    LinkedListIterator<KSpaceECI> i(*this);
+    theonlyone=i;
+  }
+}
+
diff --git a/src/keci.hh b/src/keci.hh
new file mode 100644
index 0000000..497f3c5
--- /dev/null
+++ b/src/keci.hh
@@ -0,0 +1,22 @@
+#ifndef __KECI_H__
+#define __KECI_H__
+
+#include <complex.h>
+#include "xtalutil.h"
+#include "linklist.h"
+
+class KSpaceECI {
+ public:
+  virtual void static_init(const Structure &lattice) {}
+  virtual void get_k_space_eci(Array2d<Complex> *p_keci, const rVector3d &k, Real x) {}
+};
+
+class MultiKSpaceECI: public KSpaceECI, public LinkedList<KSpaceECI> {
+  KSpaceECI *theonlyone;
+ public:
+  MultiKSpaceECI(void): KSpaceECI(), LinkedList<KSpaceECI>() {theonlyone=NULL;}
+  void get_k_space_eci(Array2d<Complex> *pft_eci, const rVector3d &k, Real x);
+  void check_only_one(void);
+};
+
+#endif
diff --git a/src/kmeci.c++ b/src/kmeci.c++
new file mode 100644
index 0000000..1bce4ef
--- /dev/null
+++ b/src/kmeci.c++
@@ -0,0 +1,9 @@
+#include "kmeci.h"
+#include "linalg.h"
+
+void MultiKSpaceECI::get_k_space_eci(Array<Array<Array<Array<Array<Complex> > > > > *p_ft_eci, const Array<Real> &x) {
+  LinkedListIterator<KSpaceECI> i(*this);
+  for ( ; i; i++) {
+    i->get_k_space_eci(p_ft_eci,x);
+  }
+}
diff --git a/src/kmeci.hh b/src/kmeci.hh
new file mode 100644
index 0000000..ad03d89
--- /dev/null
+++ b/src/kmeci.hh
@@ -0,0 +1,21 @@
+#ifndef __KMECI_H__
+#define __KMECI_H__
+
+#include <complex.h>
+#include "xtalutil.h"
+#include "linklist.h"
+#include "getvalue.h"
+
+class KSpaceECI {
+ public:
+  virtual void init(const Structure &_lattice, const Array<Array<int> > &_site_type_list, const Array<AutoString> &atom_label, const iVector3d &_supercell, const Array<Array<Array<Real> > > &_corrfunc) {}
+  virtual void get_k_space_eci(Array<Array<Array<Array<Array<Complex> > > > > *p_ft_eci, const Array<Real> &x) {}
+};
+
+class MultiKSpaceECI: public KSpaceECI, public LinkedList<KSpaceECI> {
+ public:
+  MultiKSpaceECI(void): KSpaceECI(), LinkedList<KSpaceECI>() {}
+  void get_k_space_eci(Array<Array<Array<Array<Array<Complex> > > > > *p_ft_eci, const Array<Real> &x);
+};
+
+#endif
diff --git a/src/kmesh.c++ b/src/kmesh.c++
new file mode 100644
index 0000000..5c505b0
--- /dev/null
+++ b/src/kmesh.c++
@@ -0,0 +1,111 @@
+#include <iostream.h>
+#include "vectmac.h"
+#include "array.h"
+#include "findsym.h"
+#include "getvalue.h"
+
+void read_matrix(rMatrix3d *m, istream &infile) {
+  for (int i=0; i<3; i++) {
+    rVector3d tmp;
+    infile >> tmp;
+    m->set_column(i,tmp);
+  }
+}
+
+void write_matrix(const rMatrix3d &m, ostream &outfile) {
+  for (int i=0; i<3; i++) {
+    outfile << m.get_column(i) << endl;
+  }
+}
+
+int main(int argc, char *argv[]) {
+  int alldefault=0,quiet=0,round=0, even=0;
+  AskStruct options[]={
+    {"-d","Use all default options",BOOLVAL,&alldefault},
+    {"-q","Quiet!",BOOLVAL,&quiet},
+    {"-r","Round output to next largest integer",BOOLVAL,&round},
+    {"-e","Force nb of kpoints to be an even number",BOOLVAL,&even}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (even) {round=1;}
+
+  if (!quiet) {cout << "Number of k-points desired:" << endl;}
+  Real nb_kpts;
+  cin >> nb_kpts;
+  rMatrix3d cell;
+  if (!quiet) {cout << "Cell: (in cartesian, one lattice vector per line with coordinates separated by spaces)" << endl;}
+  read_matrix(&cell,cin);
+  rMatrix3d reciprocal=~(!cell);
+  rVector3d proj;
+  for (int i=0; i<3; i++) {
+    rVector3d a=reciprocal.get_column( i     );
+    rVector3d b=reciprocal.get_column((i+1)%3);
+    rVector3d c=reciprocal.get_column((i+2)%3);
+    proj(i)=fabs(a*((b^c)/norm(b^c)));
+  }
+  {
+    iVector3d equals(0,0,0);
+    rMatrix3d ireciprocal=!reciprocal;
+    Array<rMatrix3d> point_op;
+    find_pointgroup(&point_op,reciprocal);
+    for (int op=0; op<point_op.get_size(); op++) {
+      rMatrix3d m=ireciprocal*point_op(op)*reciprocal;
+      for (int i=0; i<3; i++) {
+	if (!near_zero(m(i,(i+1)%3))) {
+	  equals(i)=1;
+	}
+      }
+    }
+    if (l1_norm(equals)>1) {
+      for (int i=0; i<3; i++) {
+	proj(i)=1.;
+      }
+    } else {
+      for (int i=0; i<3; i++) {
+	if (equals(i)==1) {
+	  Real avg=sqrt(proj(i)*proj((i+1)%3));
+	  proj(i)=avg;
+	  proj((i+1)%3)=avg;
+	}
+      }
+    }
+
+  }
+  Real normalizer=pow(nb_kpts/(proj(0)*proj(1)*proj(2)),1./3.);
+  if (!quiet) {cout << "Suggested division in k point mesh for each axis:" << endl;}
+  rVector3d mesh=proj*normalizer;
+  if (round) {
+    iVector3d imesh=to_int(mesh);
+    rVector3d fmesh=mesh-to_real(imesh);
+    if (even) {
+      for (int j=0; j<3; j++) {
+	if (imesh(j)%2) {
+	  imesh(j)++;
+	  fmesh(j)=0.;
+	}
+      }
+    }
+    while (imesh(0)*imesh(1)*imesh(2)<nb_kpts) {
+      Real bestf=0.;
+      for (int i=0; i<3; i++) {
+	if (fmesh(i)>bestf) {
+	  bestf=fmesh(i);
+	}
+      }
+      for (int i=0; i<3; i++) {
+	if (fabs(fmesh(i)-bestf)<zero_tolerance) {
+	  imesh(i)++;
+	  if (even) imesh(i)++;
+	  fmesh(i)=0.;
+	}
+      }
+    }
+    cout << imesh << endl;
+  }
+  else {
+    cout << mesh << endl;
+  }
+}
diff --git a/src/kspacecs.c++ b/src/kspacecs.c++
new file mode 100644
index 0000000..7b69e63
--- /dev/null
+++ b/src/kspacecs.c++
@@ -0,0 +1,98 @@
+#include <fstream.h>
+#include "xtalutil.h"
+#include "keci.h"
+#include "linalg.h"
+#include "plugin.h"
+
+// Kubic Harmonics
+// l=0,1,2,3 gives K_0,K_4,K_6,K_8;
+Real kubic_harm(const rVector3d &k, int l) {
+  Real r2=norm2(k);
+  Real A=sqrt(1./(4.*M_PI));
+  switch (l) {
+  case 0: return(A);
+  case 1: return(A*sqrt(21./4.)*(1.-5.*(ipow(k(0),2)*ipow(k(1),2) + ipow(k(0),2)*ipow(k(2),2) + ipow(k(1),2)*ipow(k(2),2)) / ipow(r2,2)));
+  case 2: return(A*sqrt(13./2.)*(1./4.)*(7*(ipow(k(0),6)+ipow(k(1),6)+ipow(k(2),6)+30*ipow(k(0),2)*ipow(k(1),2)*ipow(k(2),2))/ipow(r2,3) - 5));
+  case 3: return(A*sqrt(561.)*(1./8.)*(ipow(k(0),8) + ipow(k(1),8) + ipow(k(2),8) - 14*(ipow(k(0),6)*ipow(k(1),2) + ipow(k(0),6)*ipow(k(2),2) + ipow(k(1),6)*ipow(k(2),2) + ipow(k(0),2)*ipow(k(1),6) + ipow(k(0),2)*ipow(k(2),6) + ipow(k(1),2)*ipow(k(2),6)) + 35.*(ipow(k(0),4)*ipow(k(1),4) + ipow(k(0),4)*ipow(k(2),4) + ipow(k(1),4)*ipow(k(2),4))) / ipow(r2,4));
+  default: ERRORQUIT("Kubic harmonics l > 8 not implemented yet.");
+  }
+  return 0.;
+}
+
+#ifndef NO_OBJECTS_IN_KSPACE_CS
+
+#ifdef STATICCSCOEF
+#define STATICCSCOEFP static
+#else
+#define STATICCSCOEFP
+#endif
+
+class CS_KSpaceECI: public KSpaceECI {
+  STATICCSCOEFP Array<LinearInterpolator<Real> > kubic_coef;  // kubic_coef(l)(conc), l=0,1,2,3,... conc in [0,1];
+  STATICCSCOEFP Real ikc;                                     // inverse k-vector cutoff for attenuation;
+  STATICCSCOEFP int nb_atom_in_cell;                          // nb atom per unit cell of lattice;
+
+ public:
+  // Constructor: don't touch;
+#ifdef STATICCSCOEF
+  CS_KSpaceECI(void): KSpaceECI() {}
+#else
+  CS_KSpaceECI(void): KSpaceECI(), kubic_coef() {}
+#endif
+  // read in parameters from the file cs.in;
+  void static_init(const Structure &lattice) {
+    nb_atom_in_cell=lattice.atom_pos.get_size();
+    // open file and error checking;
+    ifstream file("cs.in");
+    if (!file) {
+      cerr << "Unable to open cs.in. Will ignore constituent strain." << endl;
+      kubic_coef.resize(0);
+    }
+    else {
+      // if ok, read file in;
+      file >> ikc;
+      int n_term=0;
+      int n_conc=0;
+      file >> n_term;
+      file >> n_conc;
+      kubic_coef.resize(n_term);
+      for (int i=0; i<kubic_coef.get_size(); i++) {
+	// read coef for kubic harmonic i, at all concentration;
+	Array<Real> tmp(n_conc);
+	for (int j=0; j<n_conc; j++) {
+	  file >> tmp(j);
+	}
+	// initialize and LinearInterpolator object, see linalg.h;
+	// (to interpolate between concentration grid points);
+	kubic_coef(i).init(0.,1.,tmp);
+      }
+    }
+  }
+
+  // calculate K space ECI associated with constituent strain energy for structure str;
+  void get_k_space_eci(Array2d<Complex> *p_keci, const rVector3d &k, Real x) {
+    p_keci->resize(iVector2d(nb_atom_in_cell,nb_atom_in_cell));
+    Real e=0.;
+    if (norm2(k)>sqr(zero_tolerance)) {
+      for (int l=0; l<kubic_coef.get_size(); l++) { // loop over kubic harmonics;
+	e+=kubic_coef(l)(x) * kubic_harm(k,l) * exp(-norm2(k)*sqr(ikc));
+      }
+    }
+    for (int i=0; i<nb_atom_in_cell; i++) {
+      for (int j=0; j<nb_atom_in_cell; j++) {
+	(*p_keci)(i,j)=e;
+      }
+    }
+  }
+};
+
+SpecificPlugIn<KSpaceECI,CS_KSpaceECI> CS_KSpaceECIRegister("cs"); // register plug-in under name "cs";
+
+#ifdef STATICCSCOEF
+// static storage space of parameters;
+Array<LinearInterpolator<Real> > CS_KSpaceECI::kubic_coef;
+Real CS_KSpaceECI::ikc;
+int CS_KSpaceECI::nb_atom_in_cell;
+#endif
+
+#endif
diff --git a/src/kspacees.c++ b/src/kspacees.c++
new file mode 100644
index 0000000..1cd2f46
--- /dev/null
+++ b/src/kspacees.c++
@@ -0,0 +1,135 @@
+#include <fstream.h>
+#include "xtalutil.h"
+#include "kmeci.h"
+#include "linalg.h"
+#include "plugin.h"
+#include "calccorr.h"
+
+class ES_KSpaceECI: public KSpaceECI {
+  Structure lattice;
+  iVector3d supercell;
+  Real scrn;
+  Array<Array<int> > site_type_list;
+  Array<Real> species_charges;
+  Array<Array<Array<Real> > > corrfunc;
+ public:
+  // Constructor: don't touch;
+  ES_KSpaceECI(void): KSpaceECI(), lattice(), supercell(), site_type_list(), species_charges() {}
+  // read in parameters from the file es.in;
+  void init(const Structure &_lattice, const Array<Array<int> > &_site_type_list, const Array<AutoString> &atom_label, const iVector3d &_supercell, const Array<Array<Array<Real> > > &_corrfunc) {
+    lattice=_lattice;
+    site_type_list=_site_type_list;
+    supercell=_supercell;
+    corrfunc=_corrfunc;
+
+    species_charges.resize(atom_label.get_size());
+    zero_array(&species_charges);
+    // open file and error checking;
+    {
+      ifstream file("es.in");
+      if (!file) ERRORQUIT("Unable to open es.in file.");
+      while (!file.eof()) {
+        AutoString specie;
+        skip_delim(file," \t=\n");
+        get_string(&specie,file," \t=");
+        skip_delim(file," \t=");
+        if (file.eof()) break;
+        if (specie==AutoString("scrn")) {
+	    file >> scrn;
+	  } else {
+	    int wspecie=index_in_array(atom_label,specie);
+          if (wspecie==-1) ERRORQUIT("Unknown specie in electrostatic predictor.");
+          file >> species_charges(wspecie);
+        }
+      }
+    }
+  }
+  Real FT_trunc_coulomb(Real k, Real c) {
+    if (k==0.) {return 0.;}
+    Real kc=k*c;
+    Real k2=k*k;
+    Real coskc=cos(kc);
+    Real sinkc=sin(kc);
+    return (-15.*coskc*pow(kc,-2.) + 75.*sinkc*pow(kc,-3.) +180.*coskc*pow(kc,-4.) -180.*sinkc*pow(kc,-5.))*4.*M_PI/k2;
+  }
+  void get_k_space_eci(Array<Array<Array<Array<Array<Complex> > > > > *p_ft_eci, const Array<Real> &x) {
+    Real kelec=14.39964886; // Coulomb constant in eV*A/e^2;
+    Array<Array<Real> > corr_to_chg(lattice.atom_pos.get_size());
+    for (int s=0; s<lattice.atom_pos.get_size(); s++) {
+      Array2d<Real> corrmat,icorrmat;
+      int t=lattice.atom_type(s);
+      int comp=site_type_list(t).get_size();
+      make_square_corr_matrix(&corrmat,corrfunc(comp-2));
+      invert_matrix(&icorrmat,corrmat);
+      Array<Real> chg(comp);
+      for (int ss=0; ss<comp; ss++) {
+        chg(ss)=species_charges(site_type_list(t)(ss));
+      }
+      product(&corr_to_chg(s), chg,icorrmat);
+    }
+
+    rMatrix3d mat_supercell;
+    mat_supercell.diag(to_real(supercell));
+    rMatrix3d recip_lat=!(~(lattice.cell));
+    rMatrix3d k_mesh=!(~(lattice.cell*mat_supercell));
+    rMatrix3d k_big_mesh=!(~(lattice.cell));
+    Real omega=det(lattice.cell);
+
+    AtomPairIterator nn(lattice.cell,lattice.atom_pos);
+    Real c=nn.length();
+    iVector3d maxh(6,6,6);
+
+    int readdump=0;
+    ofstream outdumpfile;
+    ifstream indumpfile("esdump.in");
+    if (indumpfile) {
+      readdump=1;
+      cerr << "Reading esdump.in" << endl;
+    }
+    else {
+      outdumpfile.open("esdump.out");
+    }
+
+    for (int s=0; s<lattice.atom_pos.get_size(); s++) {
+      for (int t=0; t<=s; t++) {
+        for (int ss=0; ss<corr_to_chg(s).get_size(); ss++) {
+          for (int tt=0; tt<corr_to_chg(t).get_size(); tt++) {
+            MultiDimIterator<iVector3d> cell(supercell);
+            iVector3d &vcell=(iVector3d &)cell;
+            for ( ; cell; cell++) {
+              //int offset=((vcell(0)*supercell(1) + vcell(1))*supercell(2) + vcell(2)) //permbug;
+              int offset=((vcell(2)*supercell(1) + vcell(1))*supercell(0) + vcell(0));
+	      //rVector3d k0=flip_into_brillouin_1(k_mesh*to_real(cell),recip_lat);
+	      rVector3d k0=k_mesh*to_real(cell);
+	      Complex sum=0;
+	      if (readdump) {
+		indumpfile >> sum;
+		if (!indumpfile) {
+		  readdump=0;
+		  cerr << "Stopped reading esdump.in and started writing esdump.out" << endl;
+		  outdumpfile.open("esdump.out", ios::app);
+		}
+	      }
+	      if (!readdump) {
+		MultiDimIterator<iVector3d> h(-maxh,maxh);
+		for ( ; h; h++) {
+		  rVector3d k=2.*M_PI*(k0+k_big_mesh*to_real(h));
+		  Real phase=(k*(lattice.atom_pos(t)-lattice.atom_pos(s)));
+		  Complex exp_phase(cos(phase),sin(phase));
+		  Complex deci=kelec*scrn*exp_phase*FT_trunc_coulomb(norm(k),c)*corr_to_chg(s)(ss)*corr_to_chg(t)(tt)/omega;
+//cerr << ((iVector3d &)h) << " " << deci << endl;
+		  sum+=deci/2.;
+		}
+		outdumpfile << sum << endl;
+	      }
+	      (*p_ft_eci)(s)(t)(ss)(tt)(offset)=sum;
+//cerr << "end" << endl;
+            }
+          }
+        }
+      }
+    }
+  }
+};
+
+SpecificPlugIn<KSpaceECI,ES_KSpaceECI> ES_KSpaceECIRegister("es"); // register plug-in under name "es";
diff --git a/src/kubic.maple b/src/kubic.maple
new file mode 100644
index 0000000..787aa13
--- /dev/null
+++ b/src/kubic.maple
@@ -0,0 +1,12 @@
+#maple script to plot kubic harmonic coeficients (change line a:=[?,?,?,?] below)
+ipow:=proc(x,a) x^a end;
+A:=sqrt(1./(4.*Pi));
+K_0:=proc(k) A end;
+K_4:=proc(k) A*sqrt(21./4.)*(1.-5.*(ipow(k[1],2)*ipow(k[2],2) + ipow(k[1],2)*ipow(k[3],2) + ipow(k[2],2)*ipow(k[3],2)) ) end;
+K_6:=proc(k) A*sqrt(13./2.)*(1./4.)*(7*(ipow(k[1],6)+ipow(k[2],6)+ipow(k[3],6)+30*ipow(k[1],2)*ipow(k[2],2)*ipow(k[3],2)) - 5) end;
+K_8:=proc(k) A*sqrt(561.)*(1./8.)*(ipow(k[1],8) + ipow(k[2],8) + ipow(k[3],8) - 14*(ipow(k[1],6)*ipow(k[2],2) + ipow(k[1],6)*ipow(k[3],2) + ipow(k[2],6)*ipow(k[3],2) + ipow(k[1],2)*ipow(k[2],6) + ipow(k[1],2)*ipow(k[3],6) + ipow(k[2],2)*ipow(k[3],6)) + 35*(ipow(k[1],4)*ipow(k[2],4) + ipow(k[1],4)*ipow(k[3],4) + ipow(k[2],4)*ipow(k[3],4))) end;
+kofpt:=proc(phi,theta) [cos(theta)*sin(phi),sin(theta)*sin(phi),cos(phi)] end;
+kubic:=proc(a,phi,theta) local kp: kp:=kofpt(phi,theta): a[1]*K_0(kp)+a[2]*K_4(kp)+a[3]*K_6(kp)+a[4]*K_8(kp) end;
+#plotsetup(ps,plotoptions=`colour=cmyk,width=4in,height=3in,portrait`);
+a:=[?,?,?,?];
+plot3d([kubic(a,phi,theta)*cos(theta)*sin(phi),kubic(a,phi,theta)*sin(theta)*sin(phi),kubic(a,phi,theta)*cos(phi)],phi=0..Pi,theta=0..2*Pi,axes=box);
diff --git a/src/lattype.c++ b/src/lattype.c++
new file mode 100644
index 0000000..73fc146
--- /dev/null
+++ b/src/lattype.c++
@@ -0,0 +1,434 @@
+#include "lattype.h"
+#include "findsym.h"
+
+rMatrix3d find_reduced_cell(const rMatrix3d &cell) {
+  if (is_reduced_cell(cell)) {return cell;}
+  Real d=fabs(det(cell));
+  LatticePointIterator lp[3];
+  rMatrix3d curcell;
+  int done=0;
+  lp[2].init(cell,1);
+
+  rVector3d a=(rVector3d)lp[2];
+  while (near_zero(norm(a^(rVector3d)lp[2]))) {lp[2]++;}
+  rVector3d b=(rVector3d)lp[2];
+  while (near_zero((b^a)*(rVector3d)lp[2])) {lp[2]++;}
+  Real lc=norm((rVector3d)lp[2]);
+  lp[2].init(cell,1);
+  while (norm((rVector3d)lp[2])<lc-zero_tolerance) {lp[2]++;}
+
+  while (!done) {
+    lp[1].init(cell,1);
+    while (norm2(lp[1])<=norm2(lp[2])+zero_tolerance && !done) {
+      lp[0].init(cell,1);
+      while (norm2(lp[0])<=norm2(lp[1])+zero_tolerance && !done) {
+	for  (int i=0; i<3; i++) {
+	  curcell.set_column(i,lp[i]);
+	}
+	if (near_zero(fabs(det(curcell))-d)) {
+	  if (is_reduced_cell(curcell)) done=1;
+	}
+	lp[0]++;
+      }
+      lp[1]++;
+    }
+    lp[2]++;
+  }
+  return curcell;
+}
+
+int is_reduced_cell(const rMatrix3d &cell) {
+  Real tiny=zero_tolerance;
+  if (det(cell)<tiny) return 0;
+  rVector3d a=cell.get_column(0);
+  rVector3d b=cell.get_column(1);
+  rVector3d c=cell.get_column(2);
+  Real aa=a*a;
+  Real bb=b*b;
+  Real cc=c*c;
+  Real ab=a*b;
+  Real bc=b*c;
+  Real ac=a*c;
+
+  if (! (aa<=bb+tiny && bb<=cc+tiny) ) return 0;
+  if (! (fabs(bc)<=bb/2.+tiny && fabs(ac)<=aa/2.+tiny && fabs(ab)<=aa/2.+tiny)) return 0;
+  if (bc>tiny && ac>tiny && ab>tiny) { // Type I cell;
+    if (near_zero(aa-bb)) {
+      if (! (bc <= ac+tiny)) return 0;
+    }
+    if (near_zero(bb-cc)) {
+      if (! (ac<=ab+tiny)) return 0;
+    }
+    if (near_zero(bc-bb/2.)) {
+      if (! (ab<=2.*ac+tiny)) return 0;
+    }
+    if (near_zero(ac-aa/2.)) {
+      if (! (ab<=2.*bc+tiny)) return 0;
+    }
+    if (near_zero(ab-aa/2.)) {
+      if (! (ac<=2.*bc+tiny)) return 0;
+    }
+    return 1;
+  }
+  else if ((bc<=tiny && ac<=tiny && ab<=tiny)) { // Type II cell;
+    if (! (fabs(bc)+fabs(ac)+fabs(ab)<=(aa+bb)/2.+tiny)) return 0;
+    if (near_zero(aa-bb)) {
+      if (! (fabs(bc) <= fabs(ac)+tiny)) return 0;
+    }
+    if (near_zero(bb-cc)) {
+      if (! (fabs(ac)<=fabs(ab)+tiny)) return 0;
+    }
+    if (near_zero(fabs(bc)-bb/2.)) {
+      if (! (near_zero(ab))) return 0;
+    }
+    if (near_zero(fabs(ac)-aa/2.)) {
+      if (! (near_zero(ab))) return 0;
+    }
+    if (near_zero(fabs(ab)-aa/2.)) {
+      if (! (near_zero(ac))) return 0;
+    }
+    if (near_zero(fabs(bc)+fabs(ac)+fabs(ab)-(aa+bb)/2.)) {
+      if (! (aa <= 2.*fabs(ac)+fabs(ab)+tiny) ) return 0;
+    }
+    return 2;
+  }
+  else return 0;
+}
+
+int tconv[][9]={
+  { 1,-1, 1,   1, 1,-1,   -1, 1, 1}, // 1;
+  { 1,-1, 0,  -1, 0, 1,   -1,-1,-1}, // 2;
+  { 1, 0, 0,   0, 1, 0,    0, 0, 1}, // 3;
+  { 1, 0, 1,   1, 1, 0,    0, 1, 1}, // 5;
+  { 1,-1, 0,  -1, 0, 1,   -1,-1,-1}, // 4;
+  { 0, 1, 1,   1, 0, 1,    1, 1, 0}, // 6;
+  { 1, 0, 1,   1, 1, 0,    0, 1, 1}, // 7;
+  {-1,-1, 0,  -1, 0,-1,    0,-1,-1}, // 8;
+  { 1, 0, 0,  -1, 1, 0,   -1,-1, 3}, // 9;
+  { 1, 1, 0,   1,-1, 0,    0, 0,-1}, // 10;
+  { 1, 0, 0,   0, 1, 0,    0, 0, 1}, // 11;
+  { 1, 0, 0,   0, 1, 0,    0, 0, 1}, // 12;
+  { 1, 1, 0,  -1, 1, 0,    0, 0, 1}, // 13;
+  { 1, 0, 0,   0, 1, 0,    1, 1, 2}, // 15;
+  {-1,-1, 0,   1,-1, 0,    1, 1, 2}, // 16;
+  { 1, 1, 0,  -1, 1, 0,    0, 0, 1}, // 14;
+  { 1, 1, 0,   1,-1, 0,   -1, 0,-1}, // 17;  { 1,-1, 0,   1, 1, 0,   -1, 0,-1}, // 17;
+  { 0,-1, 1,   1,-1,-1,    1, 0, 0}, // 18;
+  {-1, 0, 0,   0,-1, 1,   -1, 1, 1}, // 19;
+  { 0, 1, 1,   0, 1,-1,   -1, 0, 0}, // 20;
+  { 0, 1, 0,   0, 0, 1,    1, 0, 0}, // 21;
+  { 0, 1, 0,   0, 0, 1,    1, 0, 0}, // 22;
+  { 0, 1, 1,   0,-1, 1,    1, 0, 0}, // 23;
+  { 1, 2, 1,   0,-1, 1,    1, 0, 0}, // 24;
+  { 0, 1, 1,   0,-1, 1,    1, 0, 0}, // 25;
+  { 1, 0, 0,  -1, 2, 0,   -1, 0, 2}, // 26;
+  {-1, 2, 0,  -1, 0, 0,    0,-1, 1}, // 27;
+  {-1, 0, 0,  -1, 0, 2,    0, 1, 0}, // 28;
+  { 1, 0, 0,   1,-2, 0,    0, 0,-1}, // 29;
+  { 0, 1, 0,   0, 1,-2,   -1, 0, 0}, // 30;
+  { 1, 0, 0,   0, 1, 0,    0, 0, 1}, // 31;
+  { 1, 0, 0,   0, 1, 0,    0, 0, 1}, // 32;
+  { 0,-1, 0,   0, 1, 2,   -1, 0, 0}, // 40;
+  { 0,-1, 0,  -1, 0, 0,    0, 0,-1}, // 35;
+  { 1, 0, 0,  -1, 0,-2,    0, 1, 0}, // 36;
+  { 1, 0, 0,   0, 1, 0,    0, 0, 1}, // 33;
+  {-1, 0, 0,   1, 2, 0,    0, 0,-1}, // 38;
+  {-1, 0, 0,   0, 0,-1,    0,-1, 0}, // 34;
+  {-1, 0, 0,   0,-1, 0,    1, 1, 2}, // 42;
+  { 0,-1,-2,   0,-1, 0,   -1, 0, 0}, // 41;
+  { 1, 0, 2,   1, 0, 0,    0, 1, 0}, // 37;
+  {-1,-2, 0,  -1, 0, 0,    0, 0,-1}, // 39;
+  {-1, 0, 0,  -1,-1,-2,    0,-1, 0}, // 43;
+  { 1, 0, 0,   0, 1, 0,    0, 0, 1}  // 44;
+};
+
+BravaisType bt_table[]={
+  BT_cF, // 1;
+  BT_hR, // 2;
+  BT_cP, // 3;
+  BT_cI, // 5;
+  BT_hR, // 4;
+  BT_tI, // 6;
+  BT_tI, // 7;
+  BT_oI, // 8;
+  BT_hR, // 9;
+  BT_mC, // 10;
+  BT_tP, // 11;
+  BT_hP, // 12;
+  BT_oC, // 13;
+  BT_tI, // 15;
+  BT_oF, // 16;
+  BT_mC, // 14;
+  BT_mC, // 17;
+  BT_tI, // 18;
+  BT_oI, // 19;
+  BT_mC, // 20;
+  BT_tP, // 21;
+  BT_hP, // 22;
+  BT_oC, // 23;
+  BT_hR, // 24;
+  BT_mC, // 25;
+  BT_oF, // 26;
+  BT_mC, // 27;
+  BT_mC, // 28;
+  BT_mC, // 29;
+  BT_mC, // 30;
+  BT_aP, // 31;
+  BT_oP, // 32;
+  BT_oC, // 40;
+  BT_mP, // 35;
+  BT_oC, // 36;
+  BT_mP, // 33;
+  BT_oC, // 38;
+  BT_mP, // 34;
+  BT_oI, // 42;
+  BT_mC, // 41;
+  BT_mC, // 37;
+  BT_mC, // 39;
+  BT_mI, // 43;  // oddity in the International tables of xtallography;
+  BT_aP  // 44;
+};
+
+int ct_table[]={
+  1, // 1;
+  1, // 2;
+  2, // 3;
+  2, // 5;
+  2, // 4;
+  2, // 6;
+  2, // 7;
+  2, // 8;
+  1, // 9;
+  1, // 10;
+  2, // 11;
+  2, // 12;
+  2, // 13;
+  2, // 15;
+  2, // 16;
+  2, // 14;
+  2, // 17;
+  1, // 18;
+  1, // 19;
+  1, // 20;
+  2, // 21;
+  2, // 22;
+  2, // 23;
+  2, // 24;
+  2, // 25;
+  1, // 26;
+  1, // 27;
+  1, // 28;
+  1, // 29;
+  1, // 30;
+  1, // 31;
+  2, // 32;
+  2, // 40;
+  2, // 35;
+  2, // 36;
+  2, // 33;
+  2, // 38;
+  2, // 34;
+  2, // 42;
+  2, // 41;
+  2, // 37;
+  2, // 39;
+  2, // 43;
+  2  // 44;
+};
+
+BravaisType find_bravais_type(rMatrix3d *p_conventional, const rMatrix3d &cell) {
+  rVector3d a=cell.get_column(0);
+  rVector3d b=cell.get_column(1);
+  rVector3d c=cell.get_column(2);
+  Real A=a*a;
+  Real B=b*b;
+  Real C=c*c;
+  Real D=b*c;
+  Real E=a*c;
+  Real F=a*b;
+  int celltype=(D>zero_tolerance ? 1 : 2);
+  rVector3d v[44];
+  BravaisType bt;
+  int i_min;
+  int i_max;
+  rVector3d DEF(D,E,F);
+
+  v[ 0]=rVector3d( A/2., A/2., A/2.);
+  v[ 1]=rVector3d( D   , D   , D   );
+  v[ 2]=rVector3d( 0   , 0   , 0   );
+  v[ 3]=rVector3d(-A/3.,-A/3.,-A/3.);
+  v[ 4]=rVector3d( D   , D   , D   );
+  v[ 5]=rVector3d( D   , D   , F   );
+  v[ 6]=rVector3d( D   , E   , E   );
+  v[ 7]=rVector3d( D   , E   , F   );
+  
+  v[ 8]=rVector3d( A/2., A/2., A/2.);
+  v[ 9]=rVector3d( D   , D   , F   );
+  v[10]=rVector3d( 0   , 0   , 0   );
+  v[11]=rVector3d( 0   , 0   ,-A/2.);
+  v[12]=rVector3d( 0   , 0   , F   );
+  v[13]=rVector3d(-A/2.,-A/2., 0.  );
+  v[14]=rVector3d( D   , D   , F   );
+  v[15]=rVector3d( D   , D   , F   );
+  v[16]=rVector3d( D   , E   , F   );
+  
+  v[17]=rVector3d( A/4., A/2., A/2.);
+  v[18]=rVector3d( D   , A/2., A/2.);
+  v[19]=rVector3d( D   , E   , E   );
+  v[20]=rVector3d( 0   , 0   , 0   );
+  v[21]=rVector3d(-B/2., 0   , 0   );
+  v[22]=rVector3d( D   , 0   , 0   );
+  v[23]=rVector3d( D   ,-A/3.,-A/3.);
+  v[24]=rVector3d( D   , E   , E   );
+  
+  v[25]=rVector3d( A/4., A/2., A/2.);
+  v[26]=rVector3d( D   , A/2., A/2.);
+  v[27]=rVector3d( D   , A/2., D*2.);
+  v[28]=rVector3d( D   , D*2., A/2.);
+  v[29]=rVector3d( B/2., E   , E*2.);
+  v[30]=rVector3d( D   , E   , F   );
+  v[31]=rVector3d( 0   , 0   , 0   );
+  v[32]=rVector3d(-B/2., 0   , 0   );
+  v[33]=rVector3d( D   , 0   , 0   );
+  v[34]=rVector3d( 0   ,-A/2., 0.  );
+  v[35]=rVector3d( 0   , E   , 0.  );
+  v[36]=rVector3d( 0   , 0.  ,-A/2.);
+  v[37]=rVector3d( 0   , 0.  , F   );
+  v[38]=rVector3d(-B/2.,-A/2., 0.  );
+  v[39]=rVector3d(-B/2., E   , 0.  );
+  v[40]=rVector3d( D   ,-A/2., 0.  );
+  v[41]=rVector3d( D   , 0.  ,-A/2.);
+  v[42]=rVector3d( D   , E   , F   );
+  v[43]=rVector3d( D   , E   , F   );
+  
+  int i;
+  for (i=0; i<44; i++) {
+    if (i>=0 && i<=7 && !(near_zero(A-B) && near_zero(B-C))) continue;
+    if (i>=8 && i<=16 && !near_zero(A-B)) continue;
+    if (i>=17 && i<=24 && !near_zero(B-C)) continue;
+    if (near_zero(norm(v[i]-DEF)) && celltype==ct_table[i]) {
+      if (i==5 || i==6 || i==7 || i==14 || i==16 || i==23 || i==42) {
+	if (near_zero(2*fabs(D+E+F)-(A+B))) {
+	  if (i==42) {
+	    if (near_zero(fabs(2*D+F)-B)) break;
+	  }
+	  else {
+	    break;
+	  }
+	}
+      }
+      else {
+	break;
+      }
+    }
+  }
+  iMatrix3d T;
+  T.set(tconv[i]);
+  (*p_conventional)=rMatrix3d(cell)*(~to_real(T));
+  return bt_table[i];
+}
+
+rMatrix3d find_symmetric_cell(const rMatrix3d &cell) {
+  Real transfo[][9]={
+    { 1. , 0. , 0. ,   0. , 1. , 0. ,   0. , 0. , 1.  },
+    { 0. , 0.5, 0.5,   0.5, 0. , 0.5,   0.5, 0.5, 0.  },
+    {-0.5, 0.5, 0.5,   0.5,-0.5, 0.5,   0.5, 0.5,-0.5 },
+    { 0.5,-0.5, 0. ,   0.5, 0.5, 0. ,   0. , 0. , 1.  },
+    { 2. , 1. , 1. ,  -1. , 1. , 1. ,  -1. ,-2. , 1.  }
+  };
+  rMatrix3d reduced_cell=find_reduced_cell(cell);
+  rMatrix3d conv_cell;
+  BravaisType bt=find_bravais_type(&conv_cell, reduced_cell);
+  int t;
+  if (bt & BT_P) {
+    t=0;
+  }
+  else if (bt & BT_F) {
+    t=1;
+  }
+  else if (bt & BT_I) {
+    t=2;
+  }
+  else if (bt & BT_C) {
+    t=3;
+  }
+  else if (bt & BT_R) {
+    t=4;
+  }
+  rMatrix3d T;
+  T.set(transfo[t]);
+  if (t==4) T=T*(1./3.);
+  return conv_cell*(~T);
+}
+
+void print_bravais_type(AutoString *s, BravaisType bt) {
+  char codes[]="PFICRctomah";
+  for (int i=strlen(codes)-1; i>=0; i--) {
+    if (bt & (1<<i)) (*s)+=codes[i];
+  }
+}
+
+/*
+void find_smallest_supercell_enclosing_sphere(rMatrix3d *psupercell, const rMatrix3d cell, Real r) {
+  rVector3d v[3];
+  LatticePointIterator l(cell);
+  while (norm(l)<r-zero_tolerance) l++;
+  v[0]=l;
+  while ( norm(v[0]^l)<zero_tolerance
+	  || fabs((l*v[0])/norm2(v[0]))>(0.5+zero_tolerance) ) l++;
+  v[1]=l;
+  while (1) {
+    while ( (v[0]^v[1])*l<zero_tolerance || norm(l)<r-zero_tolerance ) l++;
+    MultiDimIterator<iVector2d> p(iVector2d(-1,-1),iVector2d(1,1));
+    for (; p; p++) {
+      rVector2d r=to_real(p);
+      rVector3d u=r(0)*v[0]+r(1)*v[1];
+      if (fabs(l*u/norm2(u))>0.5+zero_tolerance) break;
+    }
+    if (!p) break;
+    l++;
+  }
+  v[2]=l;
+  for (int i=0; i<3; i++) {psupercell->set_column(i,v[i]);}
+  *psupercell=find_symmetric_cell(*psupercell);
+}
+*/
+
+void find_smallest_supercell_enclosing_sphere(rMatrix3d *psupercell, const rMatrix3d cell, Real r) {
+  rVector3d v[3];
+  LatticePointIterator l(cell);
+  while (norm(l)<r-zero_tolerance) l++;
+  v[0]=l;
+  LatticePointIterator ll(l);
+  Real curlen=0.;
+  Real bestproj=-1.;
+  while (1) {
+    if (norm(v[0]^ll)>zero_tolerance) {
+      Real proj=(ll*v[0])/norm2(v[0]);
+      if (fabs(proj)<(0.5+zero_tolerance)) {
+	if (curlen==0.) {curlen=norm(ll);}
+	else if (norm(ll)>curlen+zero_tolerance) {break;}
+	if (proj>bestproj) {
+	  bestproj=proj;
+	  v[1]=ll;
+	}
+      }
+    }
+    ll++;
+  }
+  l++;
+  while (1) {
+    while ( (v[0]^v[1])*l<zero_tolerance || norm(l)<r-zero_tolerance ) l++;
+    MultiDimIterator<iVector2d> p(iVector2d(-1,-1),iVector2d(1,1));
+    for (; p; p++) {
+      rVector2d r=to_real(p);
+      rVector3d u=r(0)*v[0]+r(1)*v[1];
+      if (fabs(l*u/norm2(u))>0.5+zero_tolerance) break;
+    }
+    if (!p) break;
+    l++;
+  }
+  v[2]=l;
+  for (int i=0; i<3; i++) {psupercell->set_column(i,v[i]);}
+  *psupercell=find_symmetric_cell(*psupercell);
+}
diff --git a/src/lattype.hh b/src/lattype.hh
new file mode 100644
index 0000000..56df7ec
--- /dev/null
+++ b/src/lattype.hh
@@ -0,0 +1,32 @@
+#ifndef __LATTYPE_H__
+#define __LATTYPE_H__
+
+#include "vectmac.h"
+#include "stringo.h"
+
+enum BravaisType {BT_P=1, BT_F=2, BT_I=4, BT_C=8, BT_R=16, BT_c=32, BT_t=64, BT_o=128, BT_m=256, BT_a=512, BT_h=1024,
+                  BT_cP=BT_c|BT_P,
+		  BT_cF=BT_c|BT_F,
+		  BT_cI=BT_c|BT_I,
+		  BT_tP=BT_t|BT_P,
+		  BT_tI=BT_t|BT_I,
+		  BT_oP=BT_o|BT_P,
+		  BT_oF=BT_o|BT_F,
+		  BT_oI=BT_o|BT_I,
+		  BT_oC=BT_o|BT_C,
+		  BT_mP=BT_m|BT_P,
+		  BT_mC=BT_m|BT_C,
+		  BT_mI=BT_m|BT_I, // oddity in the int'l tables of xtal;
+		  BT_aP=BT_a|BT_P,
+		  BT_hP=BT_h|BT_P,
+		  BT_hR=BT_h|BT_R
+};
+
+rMatrix3d find_reduced_cell(const rMatrix3d &cell);
+int is_reduced_cell(const rMatrix3d &cell);
+BravaisType find_bravais_type(rMatrix3d *p_conventional, const rMatrix3d &cell);
+void print_bravais_type(AutoString *s, BravaisType bt);
+rMatrix3d find_symmetric_cell(const rMatrix3d &cell);
+void find_smallest_supercell_enclosing_sphere(rMatrix3d *psupercell, const rMatrix3d cell, Real r);
+
+#endif
diff --git a/src/linalg.c++ b/src/linalg.c++
new file mode 100644
index 0000000..9615c64
--- /dev/null
+++ b/src/linalg.c++
@@ -0,0 +1,364 @@
+#include "linalg.h"
+
+void transpose_matrix(Array2d<Real> *trans,const Array2d<Real> &a) {
+  int maxi=a.get_size()(1);
+  int maxj=a.get_size()(0);
+  trans->resize(maxi,maxj);
+  for (int i=0; i<maxi; i++) {
+    for (int j=0; j<maxj; j++) {
+      (*trans)(i,j)=a(j,i);
+    }
+  }
+}
+
+void diff(Array<Real> *result, const Array<Real> &a, const Array<Real> &b) {
+#ifdef DEBUG
+  if (a.get_size()!=b.get_size()) ERRORQUITDUMP("Matrices not conformable");
+#endif
+  result->resize(a.get_size());
+  for (int i=0; i<a.get_size(); i++) {
+    (*result)(i)=a(i)-b(i);
+  }
+}
+
+void diff(Array2d<Real> *result, const Array2d<Real> &a, const Array2d<Real> &b) {
+#ifdef DEBUG
+  if (a.get_size()!=b.get_size()) ERRORQUITDUMP("Matrices not conformable");
+#endif
+  result->resize(a.get_size());
+  for (int i=0; i<a.get_size()(0); i++) {
+    for (int j=0; j<a.get_size()(1); j++) {
+      (*result)(i,j)=a(i,j)-b(i,j);
+    }
+  }
+}
+
+void sum(Array<Real> *result, const Array<Real> &a, const Array<Real> &b) {
+#ifdef DEBUG
+  if (a.get_size()!=b.get_size()) ERRORQUITDUMP("Matrices not conformable");
+#endif
+  result->resize(a.get_size());
+  for (int i=0; i<a.get_size(); i++) {
+    (*result)(i)=a(i)+b(i);
+  }
+}
+
+Real mean(const Array<Real> &a) {
+    Real m=0.;
+    for (int i=0; i<a.get_size(); i++) {
+	m+=a(i);
+    }
+    return (m/(Real)(a.get_size()));
+}
+
+void sum(Array2d<Real> *result, const Array2d<Real> &a, const Array2d<Real> &b) {
+#ifdef DEBUG
+  if (a.get_size()!=b.get_size()) ERRORQUITDUMP("Matrices not conformable");
+#endif
+  result->resize(a.get_size());
+  for (int i=0; i<a.get_size()(0); i++) {
+    for (int j=0; j<a.get_size()(1); j++) {
+      (*result)(i,j)=a(i,j)+b(i,j);
+    }
+  }
+}
+
+void sum(Array2d<Complex> *result, const Array2d<Complex> &a, const Array2d<Complex> &b) {
+#ifdef DEBUG
+  if (a.get_size()!=b.get_size()) ERRORQUITDUMP("Matrices not conformable");
+#endif
+  result->resize(a.get_size());
+  for (int i=0; i<a.get_size()(0); i++) {
+    for (int j=0; j<a.get_size()(1); j++) {
+      (*result)(i,j)=a(i,j)+b(i,j);
+    }
+  }
+}
+
+void product(Array2d<Real> *result, const Array2d<Real> &a, const Array2d<Real> &b) {
+#ifdef DEBUG
+  if (a.get_size()(1)!=b.get_size()(0)) ERRORQUITDUMP("Matrices not conformable");
+#endif
+  result->resize(iVector2d(a.get_size()(0),b.get_size()(1)));
+  zero_array(result);
+  for (int i=0; i<a.get_size()(0); i++) {
+    for (int j=0; j<b.get_size()(1); j++) {
+      for (int k=0; k<a.get_size()(1); k++) {
+        (*result)(i,j)+=a(i,k)*b(k,j);
+      }
+    }
+  }
+}
+
+void product_diag(Array2d<Real> *result, const Array<Real> &diag, const Array2d<Real> &b) {
+#ifdef DEBUG
+  if (diag.get_size()!=b.get_size()(0)) ERRORQUITDUMP("Matrices not conformable");
+#endif
+  result->resize(b.get_size());
+  for (int i=0; i<b.get_size()(0); i++) {
+    for (int j=0; j<b.get_size()(1); j++) {
+      (*result)(i,j)=diag(i)*b(i,j);
+    }
+  }
+}
+
+void product_diag(Array2d<Real> *result, const Array2d<Real> &b, const Array<Real> &diag) {
+#ifdef DEBUG
+  if (diag.get_size()!=b.get_size()(1)) ERRORQUITDUMP("Matrices not conformable");
+#endif
+  result->resize(b.get_size());
+  for (int i=0; i<b.get_size()(0); i++) {
+    for (int j=0; j<b.get_size()(1); j++) {
+      (*result)(i,j)=b(i,j)*diag(j);
+    }
+  }
+}
+
+void product_diag(Array<Real> *result, const Array<Real> &diag, const Array<Real> &b) {
+#ifdef DEBUG
+  if (diag.get_size()!=b.get_size()) ERRORQUITDUMP("Matrices not conformable");
+#endif
+  result->resize(b.get_size());
+  for (int i=0; i<b.get_size(); i++) {
+    (*result)(i)=diag(i)*b(i);
+  }
+}
+
+void product(Array<Real> *result, const Array2d<Real> &a, const Array<Real> &b) {
+#ifdef DEBUG
+  if (a.get_size()(1)!=b.get_size()) ERRORQUITDUMP("Matrices not conformable");
+#endif
+  result->resize(a.get_size()(0));
+  zero_array(result);
+  for (int i=0; i<a.get_size()(0); i++) {
+    for (int k=0; k<a.get_size()(1); k++) {
+      (*result)(i)+=a(i,k)*b(k);
+    }
+  }
+}
+
+void product(Array<Real> *result, const Array<Real> &a, const Array2d<Real> &b) {
+#ifdef DEBUG
+  if (a.get_size()!=b.get_size()(0)) ERRORQUITDUMP("Matrices not conformable");
+#endif
+  result->resize(b.get_size()(1));
+  zero_array(result);
+  for (int i=0; i<b.get_size()(1); i++) {
+    for (int k=0; k<a.get_size(); k++) {
+      (*result)(i)+=a(k)*b(k,i);
+    }
+  }
+}
+
+void product(Array2d<Real> *result, const Array2d<Real> &a, Real b) {
+  result->resize(a.get_size());
+  for (int i=0; i<a.get_size()(0); i++) {
+    for (int j=0; j<a.get_size()(1); j++) {
+      (*result)(i,j)=a(i,j)*b;
+    }
+  }
+}
+
+void product(Array<Real> *result, const Array<Real> &a, Real b) {
+  result->resize(a.get_size());
+  for (int i=0; i<a.get_size(); i++) {
+    (*result)(i)=a(i)*b;
+  }
+}
+
+Real inner_product(const Array<Real> &a, const Array<Real> &b) {
+  Real sum=0;
+#ifdef DEBUG
+  if (a.get_size()!=b.get_size()) ERRORQUITDUMP("Matrices not conformable");
+#endif
+  for (int i=0; i<a.get_size(); i++) {
+    sum+=a(i)*b(i);
+  }
+  return sum;  
+}
+
+#ifdef ATATUSELAPACK
+
+#include "mkl.h"
+
+void inner_product(Array2d<Real> *result, const Array2d<Real> &a, const Array2d<Real> &b) {
+#ifdef DEBUG
+  if (a.get_size()(0)!=b.get_size()(0)) ERRORQUITDUMP("Matrices not conformable");
+#endif
+  int m=a.get_size()(1);
+  int n=b.get_size()(1);
+  int k=a.get_size()(0);
+  result->resize(iVector2d(m,n));
+  cblas_dgemm(CblasColMajor,CblasTrans,CblasNoTrans,m,n,k,1.,a.get_buf_c(),k,b.get_buf_c(),k,0.,result->get_buf(),m);
+}
+
+#else
+
+void inner_product(Array2d<Real> *result, const Array2d<Real> &a, const Array2d<Real> &b) {
+#ifdef DEBUG
+  if (a.get_size()(0)!=b.get_size()(0)) ERRORQUITDUMP("Matrices not conformable");
+#endif
+  result->resize(iVector2d(a.get_size()(1),b.get_size()(1)));
+  zero_array(result);
+  int nk=a.get_size()(0);
+  for (int i=0; i<a.get_size()(1); i++) {
+    for (int j=0; j<b.get_size()(1); j++) {
+      Real s=0.;
+      for (int k=0; k<nk; k++) {
+        s+=a(k,i)*b(k,j);
+      }
+      (*result)(i,j)=s;
+    }
+  }
+}
+#endif
+
+void inner_product(Array<Real> *result, const Array2d<Real> &a, const Array<Real> &b) {
+#ifdef DEBUG
+  if (a.get_size()(0)!=b.get_size()) ERRORQUITDUMP("Matrices not conformable");
+#endif
+  result->resize(a.get_size()(1));
+  zero_array(result);
+  for (int i=0; i<a.get_size()(1); i++) {
+    for (int k=0; k<a.get_size()(0); k++) {
+      (*result)(i)+=a(k,i)*b(k);
+    }
+  }
+}
+
+Real normalize(Array<Real> *a) {
+  Real l=sqrt(inner_product(*a,*a));
+  product(a,*a,1./l);
+  return l;
+}
+
+void outer_product(Array2d<Real> *result, const Array2d<Real> &a, const Array2d<Real> &b) {
+#ifdef DEBUG
+  if (a.get_size()(1)!=b.get_size()(1)) ERRORQUITDUMP("Matrices not conformable");
+#endif
+  result->resize(iVector2d(a.get_size()(0),b.get_size()(0)));
+  zero_array(result);
+  for (int i=0; i<a.get_size()(0); i++) {
+    for (int j=0; j<b.get_size()(0); j++) {
+      for (int k=0; k<a.get_size()(1); k++) {
+        (*result)(i,j)+=a(i,k)*b(j,k);
+      }
+    }
+  }
+}
+
+void outer_product(Array2d<Real> *result, const Array<Real> &a, const Array<Real> &b) {
+  result->resize(iVector2d(a.get_size(),b.get_size()));
+  for (int i=0; i<a.get_size(); i++) {
+    for (int j=0; j<b.get_size(); j++) {
+      (*result)(i,j)=a(i)*b(j);
+    }
+  }
+}
+
+void outer_product_diag(Array<Real> *result, const Array2d<Real> &a, const Array2d<Real> &b) {
+#ifdef DEBUG
+  if (a.get_size()(1)!=b.get_size()(1)) ERRORQUITDUMP("Matrices not conformable");
+  if (a.get_size()(0)!=b.get_size()(0)) ERRORQUITDUMP("Matrix is not square");
+#endif
+  result->resize(a.get_size()(0));
+  zero_array(result);
+  for (int i=0; i<a.get_size()(0); i++) {
+    for (int k=0; k<a.get_size()(1); k++) {
+      (*result)(i)+=a(i,k)*b(i,k);
+    }
+  }
+}
+
+Real quadratic_form(const Array2d<Real> &a, const Array<Real> &x) {
+#ifdef DEBUG
+  if (a.get_size()(0)!=a.get_size()(1)) ERRORQUITDUMP("Matrix is not square");
+  if (a.get_size()(0)!=x.get_size())    ERRORQUITDUMP("Matrices not conformable");
+#endif
+  Real result=0.;
+  for (int i=0; i<x.get_size(); i++) {
+    for (int j=0; j<x.get_size(); j++) {
+      result+=a(i,j)*x(i)*x(j);
+    }
+  }
+  return result;
+}
+
+Real quadratic_form(const Array2d<Complex> &a, const Array<Complex> &x) {
+#ifdef DEBUG
+  if (a.get_size()(0)!=a.get_size()(1)) ERRORQUITDUMP("Matrix is not square");
+  if (a.get_size()(0)!=x.get_size())    ERRORQUITDUMP("Matrices not conformable");
+#endif
+  Real result=0.;
+  for (int i=0; i<x.get_size(); i++) {
+    for (int j=0; j<x.get_size(); j++) {
+      result+=real((a(i,j)*conj(x(i))*x(j)));
+    }
+  }
+  return result;
+}
+
+Real trace(const Array2d<Real> &a) {
+#ifdef DEBUG
+  if (a.get_size()(0)!=a.get_size()(1)) ERRORQUITDUMP("Cannot take trace of nonsquare matrix");
+#endif
+  Real tr=0;
+  for (int i=0; i<a.get_size()(0); i++) {
+    tr+=a(i,i);
+  }
+  return tr;
+}
+
+void set_identity(Array2d<Real> *result, int n) {
+  result->resize(iVector2d(n,n));
+  zero_array(result);
+  for (int i=0; i<n; i++) {
+    (*result)(i,i)=1.;
+  }
+}
+
+Real max_norm(const Array<Real> &v) {
+  Real m=0.;
+  for (int i=0; i<v.get_size(); i++) {
+    m=MAX(m,fabs(v(i)));
+  }
+  return m;
+}
+
+Real norm(const Array<Real> &v) {
+  return sqrt(inner_product(v,v));
+}
+
+Real norm2(const Array<Real> &v) {
+  return inner_product(v,v);
+}
+
+void invert_matrix_tall(Array2d<Real> *inv, const Array2d<Real> &a) {
+  Array2d<Real> ata,iata;
+  inner_product(&ata,a,a);
+  invert_matrix(&iata,ata);
+  outer_product(inv,iata,a);
+}
+
+void invert_matrix_wide(Array2d<Real> *inv, const Array2d<Real> &a) {
+  Array2d<Real> aat,iaat;
+  outer_product(&aat,a,a);
+  invert_matrix(&iaat,aat);
+  inner_product(inv,a,iaat);
+}
+
+void pow(rMatrix3d *pMr, const rMatrix3d &M, Real r) {
+  Array2d<Real> m;
+  convert_matrix(&m,M);
+  Array<Real> lambda;
+  Array2d<Real> vect;
+  diagonalize_symmetric_matrix(&lambda,&vect, m);
+  for (int i=0; i<3; i++) {
+    lambda(i)=pow(lambda(i),r);
+  }
+  Array2d<Real> tmp,ivect,a;
+  invert_matrix(&ivect,vect);
+  product_diag(&tmp,lambda,ivect);
+  product(&a,vect,tmp);
+  convert_matrix(pMr,a);
+}
diff --git a/src/linalg.hh b/src/linalg.hh
new file mode 100644
index 0000000..a5094a8
--- /dev/null
+++ b/src/linalg.hh
@@ -0,0 +1,178 @@
+#ifndef _LINALG_H_
+#define _LINALG_H_
+
+#include <complex.h>
+#include "linsolve.h"
+#include "arraylist.h"
+
+void transpose_matrix(Array2d<Real> *trans,const Array2d<Real> &a);
+void diff(Array<Real> *result, const Array<Real> &a, const Array<Real> &b);
+void diff(Array2d<Real> *result, const Array2d<Real> &a, const Array2d<Real> &b);
+void sum(Array<Real> *result, const Array<Real> &a, const Array<Real> &b);
+void sum(Array2d<Real> *result, const Array2d<Real> &a, const Array2d<Real> &b);
+void sum(Array2d<Complex> *result, const Array2d<Complex> &a, const Array2d<Complex> &b);
+Real mean(const Array<Real> &a);
+void product(Array2d<Real> *result, const Array2d<Real> &a, const Array2d<Real> &b);
+void product_diag(Array2d<Real> *result, const Array<Real> &diag, const Array2d<Real> &b);
+void product_diag(Array2d<Real> *result, const Array2d<Real> &b, const Array<Real> &diag);
+void product_diag(Array<Real> *result, const Array<Real> &diag, const Array<Real> &b);
+void product(Array<Real> *result, const Array2d<Real> &a, const Array<Real> &b);
+void product(Array<Real> *result, const Array<Real> &a, const Array2d<Real> &b);
+void product(Array2d<Real> *result, const Array2d<Real> &a, Real b);
+void product(Array<Real> *result, const Array<Real> &a, Real b);
+Real inner_product(const Array<Real> &a, const Array<Real> &b);
+void inner_product(Array2d<Real> *result, const Array2d<Real> &a, const Array2d<Real> &b);
+void inner_product(Array<Real> *result, const Array2d<Real> &a, const Array<Real> &b);
+Real normalize(Array<Real> *a);
+void outer_product(Array2d<Real> *result, const Array2d<Real> &a, const Array2d<Real> &b);
+void outer_product(Array2d<Real> *result, const Array<Real> &a, const Array<Real> &b);
+void outer_product_diag(Array<Real> *result, const Array2d<Real> &a, const Array2d<Real> &b);
+Real quadratic_form(const Array2d<Real> &a, const Array<Real> &x);
+Real quadratic_form(const Array2d<Complex> &a, const Array<Complex> &x);
+Real trace(const Array2d<Real> &a);
+void set_identity(Array2d<Real> *result, int n);
+void to_real(Array<Real> *p_r, const Array<int> &i);
+Real max_norm(const Array<Real> &v);
+Real norm(const Array<Real> &v);
+Real norm2(const Array<Real> &v);
+void invert_matrix_tall(Array2d<Real> *inv, const Array2d<Real> &a);
+void invert_matrix_wide(Array2d<Real> *inv, const Array2d<Real> &a);
+void pow(rMatrix3d *pMr, const rMatrix3d &M, Real r);
+
+template<class T>
+class LinearInterpolator {
+  Array<T> a;
+  Real x0;
+  Real x1;
+ public:
+  LinearInterpolator(void): a() {
+    x0=0.; x1=0.;
+  }
+  LinearInterpolator(Real _x0, Real _x1, const Array<T> &_a) {
+    init(_x0,_x1,_a);
+  }
+  LinearInterpolator(const LinearInterpolator<T> &li) {
+    init(li.x0,li.x1,li.a);
+  }
+
+  void init(Real _x0, Real _x1, const Array<T> &_a) {
+#ifdef DEBUG
+    if (_a.get_size()<2) ERRORQUIT("array size<2 in LinearInterpolator");
+#endif
+    a=_a;
+    x0=_x0;
+    x1=_x1;
+  }
+  T operator ()(Real x) {
+    int n=a.get_size();
+    Real y=(Real)(n-1)*(x-x0)/(x1-x0);
+    int iy=(int)floor(y);
+    if (iy>n-2) iy=n-2;
+    if (iy<0) iy=0;
+    Real fy=y-(Real)iy;
+    return (a(iy)*(1.-fy)+a(iy+1)*fy);
+  }
+};
+
+template<class T>
+class LinearInterpolatorBig {
+  Array<T> a;
+  Real x0;
+  Real x1;
+ public:
+  LinearInterpolatorBig(void): a() {
+    x0=0.; x1=0.;
+  }
+  LinearInterpolatorBig(Real _x0, Real _x1, const Array<T> &_a) {
+    init(_x0,_x1,_a);
+  }
+  LinearInterpolatorBig(const LinearInterpolatorBig<T> &li) {
+    init(li.x0,li.x1,li.a);
+  }
+  void init(Real _x0, Real _x1, const Array<T> &_a) {
+#ifdef DEBUG
+    if (_a.get_size()<2) ERRORQUIT("array size<2 in LinearInterpolator");
+#endif
+    a=_a;
+    x0=_x0;
+    x1=_x1;
+  }
+  void interpol(T *py, Real x) const {
+    int n=a.get_size();
+    Real y=(Real)(n-1)*(x-x0)/(x1-x0);
+    int iy=(int)floor(y);
+    if (iy>n-2) iy=n-2;
+    if (iy<0) iy=0;
+    Real fy=y-(Real)iy;
+    T tmp1,tmp2;
+    product(&tmp1,a(iy),1.-fy);
+    product(&tmp2,a(iy+1),fy);
+    sum(py,tmp1,tmp2);
+  }
+};
+
+template<class T>
+class PolyInterpolatorBig {
+  Array<T> a;
+  Real x0;
+  Real x1;
+ public:
+  PolyInterpolatorBig(void): a() {
+    x0=0.; x1=0.;
+  }
+  PolyInterpolatorBig(Real _x0, Real _x1, const Array<T> &_a): a() {
+    init(_x0,_x1,_a);
+  }
+  PolyInterpolatorBig(const PolyInterpolatorBig<T> &li): a(li.a) {
+    x0=li.x0; x1=li.x1;
+  }
+  void init(Real _x0, Real _x1, const Array<T> &_a) {
+#ifdef DEBUG
+    if (_a.get_size()<3 && _a.get_size()!=1) ERRORQUIT("array size too small in PolyInterpolator");
+#endif
+    x0=_x0;
+    x1=_x1;
+    if (_a.get_size()==1) {
+      a=_a;
+    }
+    else {
+      a.resize(_a.get_size()+2);
+      for (int i=0; i<_a.get_size(); i++) {
+	a(1+i)=_a(i);
+      }
+      diff(&a(0),a(1),a(2));
+      sum(&a(0),a(0),a(1));
+      int n=a.get_size();
+      diff(&a(n-1),a(n-2),a(n-3));
+      sum(&a(n-1),a(n-1),a(n-2));
+    }
+  }
+  void interpol(T *py, Real x) const {
+    int n=a.get_size();
+    if (n==1) {
+      *py=a(0);
+    }
+    else {
+      Real y=1+(Real)(n-3)*(x-x0)/(x1-x0);
+      int iy=(int)floor(y)-1;
+      if (iy<0) {iy=0;}
+      if (iy>n-4) {iy=n-4;}
+      Real fy=y-(Real)iy;
+      Real c[4];
+      c[0]= 2.0+(-4.0+( 2.5-0.5*fy)*fy)*fy;
+      c[1]=-3.0+( 9.5+(-7.0+1.5*fy)*fy)*fy;
+      c[2]= 3.0+(-8.0+( 6.5-1.5*fy)*fy)*fy;
+      c[3]=-1.0+(+2.5+(-2.0+0.5*fy)*fy)*fy;
+      T tmp;
+      product(py,a(iy),c[0]);
+      for (int i=1; i<4; i++) {
+	product(&tmp,a(iy+i),c[i]);
+	sum(py,*py,tmp);
+      }
+    }
+  }
+  Real min(void) const {return x0;}
+  Real max(void) const {return x1;}
+};
+
+#endif
diff --git a/src/linklist.hh b/src/linklist.hh
new file mode 100644
index 0000000..74eeb09
--- /dev/null
+++ b/src/linklist.hh
@@ -0,0 +1,197 @@
+#ifndef __LINKEDLIST_H__
+#define __LINKEDLIST_H__
+
+#include "misc.h"
+
+template<class T>
+class LinkedList;
+
+template<class T>
+class LinkedListIterator;
+
+template<class T>
+class LinkedListNode {
+ protected:
+  friend class LinkedList<T>;
+  friend class LinkedListIterator<T>;
+
+  LinkedListNode<T> *next;
+  T *obj;
+ public:
+  LinkedListNode(T *newobj=NULL,LinkedListNode<T> *newnext=NULL) {
+    obj=newobj;
+    next=newnext;
+  }
+};
+
+template<class T>
+class LinkedList {
+ protected:
+  friend class LinkedListIterator<T>;
+  
+  LinkedListNode<T> *head;
+  LinkedListNode<T> *tail;
+public:
+  LinkedList(void) {
+    head=new LinkedListNode<T>(NULL,NULL);
+    tail=head;
+  }
+  LinkedList(const LinkedList<T> &ll) {
+    head=new LinkedListNode<T>(NULL,NULL);
+    tail=head;
+    LinkedListIterator<T> i(ll);
+    for ( ;i; i++) {
+      (*this) << new T(*i);
+    }
+  }
+  ~LinkedList() {
+    LinkedListIterator<T> i(THIS);
+    while (i)
+      delete detach(i);
+    delete head;
+  }
+  T *push_back(T *newobj) {
+    tail->next=new LinkedListNode<T>(newobj,tail->next);
+    tail=tail->next;
+    return newobj;
+  }
+  LinkedList<T>& operator<< (T *newobj) {
+    push_back(newobj);
+    return *this;
+  }
+  T *add(T *newobj, LinkedListIterator<T> &insertat) {
+    if (insertat.previous) {
+      insertat.previous->next=new LinkedListNode<T>(newobj,insertat.previous->next);
+      if(insertat.previous==tail)
+	tail=insertat.previous->next;
+      return newobj;
+    }
+    else
+      return NULL;
+  }
+  T *push_front(T *newobj) {
+    LinkedListIterator<T> i(*this);
+    return add(newobj,i);
+  }
+  T *detach(LinkedListIterator<T> &deleteat) {
+    LinkedListNode<T> *previous=deleteat.previous;
+    if (previous && previous->next) {
+      T *detachedobj=previous->next->obj;
+      LinkedListNode<T> *detachednode=previous->next;
+      if( deleteat.get_current() == tail )
+	tail = previous;
+      previous->next=previous->next->next;
+      delete detachednode;
+      return detachedobj;
+    }
+    else
+      return NULL;
+  }
+  int getSize(void) const {
+    int nb=0;
+    LinkedListIterator<T> i(*this);
+    while (i) {
+      nb++;
+      i++;
+    }
+    return nb;
+  }
+  int get_size(void) const {
+    return getSize();
+  }
+  void delete_all(void) {
+    LinkedListIterator<T> i(*this);
+    while (i) delete detach(i);
+  }
+  void detach_all(void) {
+    LinkedListIterator<T> i(*this);
+    while (i) detach(i);
+  }
+};
+
+template <class T>
+class LinkedListIterator {
+ protected:
+  friend class LinkedList<T>;
+
+  LinkedListNode<T> *previous;
+
+  LinkedListNode<T> *get_current(void) {return (previous ? previous->next : NULL);}
+
+ public:
+  LinkedListIterator(void) {
+    previous=NULL;
+  }
+  LinkedListIterator(const LinkedList<T> &linkedlist) {
+    init(linkedlist);
+  }
+  void init(const LinkedList<T> &linkedlist) {
+    previous=linkedlist.head;
+  }
+  LinkedListIterator(const LinkedListIterator<T> &iter) {
+    previous=iter.previous;
+  }
+  void operator=(const LinkedListIterator<T> &iter) {
+    previous=iter.previous;
+  }
+  LinkedListIterator<T>& operator++(int) {
+    if (get_current()){
+      previous=get_current();
+    }
+    return *this;
+  }
+  LinkedListIterator<T> operator+(int i) {
+    LinkedListIterator<T> iter=*this;
+    while (i--) iter++;
+    return iter;
+  }
+  T& operator *(void) {
+    return *(get_current()->obj);
+  }
+  operator T * () {
+    if (get_current())
+      return get_current()->obj;
+    else
+      return NULL;
+  }
+  T* operator -> () {
+    if (get_current())
+      return get_current()->obj;
+    else
+      return NULL;
+  }
+  T* setObject(T *newvalue) {
+    if (get_current()) {
+      get_current()->obj=newvalue;
+      return newvalue;
+    } else
+      return NULL;
+  }
+};
+
+// utilitary functions
+
+template<class T>
+void add_copy(LinkedList<T> *dest, const LinkedList<T> &src) {
+  LinkedListIterator<T> i(src);
+  while (i) {
+    (*dest) << new T(*i);
+    i++;
+  }
+}
+
+template<class T>
+void transfer_list(LinkedList<T> *dest, LinkedList<T> *src) {
+  LinkedListIterator<T> i(*src);
+  while (i) {
+    (*dest) << src->detach(i);
+  }
+}
+
+template<class T>
+inline void add_at_beginning(LinkedList<T> *ll,T *obj) {
+  LinkedListIterator<T> beginning(*ll);
+  ll->add(obj,beginning);
+}
+
+#endif
diff --git a/src/linsolve.c++ b/src/linsolve.c++
new file mode 100644
index 0000000..d68e27c
--- /dev/null
+++ b/src/linsolve.c++
@@ -0,0 +1,335 @@
+#include "linsolve.h"
+
+void lu_decomposition(Array2d<Real> *pa, Array<int> *ppivot) {
+  const Real tiny=1.0e-16;
+  Array2d<Real> &a=*pa;
+  int n=a.get_size()(0);
+  if (ppivot->get_size()==0) {ppivot->resize(n);}
+  
+  Array<Real> w(n);
+  for (int i=0; i<n; i++) {
+    Real maxel=0.;
+    for (int j=0; j<n; j++) {maxel=MAX(maxel,fabs(a(i,j)));}
+    if (maxel==0.0) {
+      ERRORQUITDUMP("Singular matrix in lu_decomposition");
+    }
+    w(i)=1./maxel;
+  }
+  for (int j=0; j<n; j++) {
+    for (int i=0; i<j; i++) {
+      Real acc=a(i,j);
+      for (int k=0; k<i; k++) {acc-=a(i,k)*a(k,j);}
+      a(i,j)=acc;
+    }
+    Real maxel=0.;
+    int imax;
+    for (int i=j; i<n; i++) {
+      Real acc=a(i,j);
+      for (int k=0; k<j; k++) {acc-=a(i,k)*a(k,j);}
+      a(i,j)=acc;
+      Real dummy=w(i)*fabs(acc);
+      if (dummy>=maxel) {
+	maxel=dummy;
+	imax=i;
+      }
+    }
+    if (j!=imax) {
+      for (int k=0; k<n; k++) {swap(&a(imax,k),&a(j,k));}
+      w(imax)=w(j);
+    }
+    (*ppivot)(j)=imax;
+    if (a(j,j)==0.) a(j,j)=tiny;
+    if (j!=n) {
+      for (int i=j+1; i<n; i++) {a(i,j)/=a(j,j);}
+    }
+  }
+}
+
+void lu_backsub(Array2d<Real> *pa, Array<int> *ppivot, Array<Real> *pb) {
+  Array2d<Real> &a=*pa;
+  int n=a.get_size()(0);
+  Array<Real> &b=*pb;
+  
+  int ii=n;
+  for (int i=0; i<n; i++) {
+    int ip=(*ppivot)(i);
+    Real acc=b(ip);
+    b(ip)=b(i);
+    for (int j=ii; j<i; j++) {acc-=a(i,j)*b(j);}
+    if (ii==n && fabs(acc)>0.) {ii=i;}
+    b(i)=acc;
+  }
+  for (int i=n-1; i>=0; i--) {
+    Real acc=b(i);
+    for (int j=i+1; j<n; j++) {acc-=a(i,j)*b(j);}
+    b(i)=acc/a(i,i);
+  }
+}
+
+#ifdef ATATUSELAPACK
+
+#include "mkl_lapacke.h"
+
+void solve_linsys(Array2d<Real> *pa, Array<Real> *pb) {
+  char  TRANS='N';
+  lapack_int N=pb->get_size();
+  lapack_int NRHS=1;
+  Real *pA=pa->get_buf();
+  lapack_int LDA=N;
+  Array<lapack_int> IPIV(N);
+  lapack_int *pIPIV=IPIV.get_buf();
+  Real *pB=pb->get_buf();
+  lapack_int LDB=N;
+  LAPACKE_dgetrf(LAPACK_COL_MAJOR,N,N,pA,LDA,pIPIV);
+  lapack_int INFO=LAPACKE_dgetrs(LAPACK_COL_MAJOR,TRANS,N,NRHS,pA,LDA,pIPIV,pB,LDB);
+  if (INFO) ERRORQUIT("Singular Matrix in solve_linsys.");
+}
+
+#else
+void solve_linsys(Array2d<Real> *pa, Array<Real> *pb) {
+  Array<int> pivot;
+  lu_decomposition(pa,&pivot);
+  lu_backsub(pa,&pivot,pb);
+}
+#endif
+
+void solve_linsys(Array<Real> *psoln, const Array2d<Real> &mat, const Array<Real> &vect) {
+  int n=vect.get_size();
+  Array2d<Real> a(mat);
+  Array<Real> b(vect);
+  solve_linsys(&a,&b);
+  (*psoln)=b;
+}
+
+void invert_matrix(Array2d<Real> *inv, const Array2d<Real> &a) {
+  iVector2d size=a.get_size();
+#ifdef DEBUG
+  if (size(0)!=size(1)) ERRORQUIT("Cannot invert non square matrix!");
+#endif
+  inv->resize(size);
+  int n=size(0);
+  Array2d<Real> linear_sys(a);
+  Array<int> pivot;
+  lu_decomposition(&linear_sys,&pivot);
+  Array<Real> rhs(n);
+  for (int col=0; col<n; col++) {
+    zero_array(&rhs);
+    rhs(col)=1.;
+    lu_backsub(&linear_sys,&pivot,&rhs);
+    for (int i=0; i<n; i++) {
+      (*inv)(i,col)=rhs(i);
+    }
+  }
+}
+
+/* eigenvalue problems */
+
+void to_tridiag(Array2d<Real> *pa, Array<Real> *pd, Array<Real> *pe, int do_vect) {
+  Array2d<Real> &a=*pa;
+  int n=a.get_size()(0);
+  Array<Real> &d=*pd;
+  d.resize(n);
+  Array<Real> &e=*pe;
+  e.resize(n);
+  
+  for (int i=n-1; i>0; i--) {
+    int l=i-1;
+    Real h=0.;
+    if (l==0) {
+      e(i)=a(i,l);
+    } else {
+      Real nrm=0.;
+      for (int k=0; k<=l; k++) {
+	nrm+=fabs(a(i,k));
+      }
+      if (nrm==0.) {
+	e(i)=a(i,l);
+      } else {
+	for (int k=0; k<=l; k++) {
+	  a(i,k)/=nrm;
+	  h+=a(i,k)*a(i,k);
+	}
+	Real f=a(i,l);
+	Real g=(f>0. ? -sqrt(h) : sqrt(h));
+	e(i)=nrm*g;
+	h-=f*g;
+	a(i,l)=f-g;
+	f=0.;
+	for (int j=0; j<=l; j++) {
+	  a(j,i)=a(i,j)/h;
+	  g=0.;
+	  for (int k=0; k<=j; k++) {
+	    g+=a(j,k)*a(i,k);
+	  }
+	  for (int k=j+1; k<=l; k++) {
+	    g+=a(k,j)*a(i,k);
+	  }
+	  e(j)=g/h;
+	  f+=e(j)*a(i,j);
+	}
+	Real fhh=f/(h+h);
+	for (int j=0; j<=l; j++) {
+	  f=a(i,j);
+	  g=e(j)-fhh*f;
+	  e(j)=g;
+	  for (int k=0; k<=j; k++) {
+	    a(j,k)-=(f*e(k)+g*a(i,k));
+	  }
+	}
+      }
+    }
+    d(i)=h;
+  }
+  d(0)=0.;
+  e(0)=0.;
+  if (do_vect) {
+    for (int i=0; i<n; i++) {
+      int l=i-1;
+      if (d(i)) {
+	for (int j=0; j<=l; j++) {
+	  Real g=0.;
+	  for (int k=0; k<=l; k++) {
+	    g+=a(i,k)*a(k,j);
+	  }
+	  for (int k=0; k<=l; k++) {
+	    a(k,j)-=g*a(k,i);
+	  }
+	}
+      }
+      d(i)=a(i,i);
+      a(i,i)=1.;
+      for (int j=0; j<=l; j++) {a(j,i)=0.; a(i,j)=0.;}
+    }
+  }
+  else {
+    for (int i=0; i<n; i++) {
+      d(i)=a(i,i);
+    }
+  }
+}
+
+void tridiag_to_diag(Array<Real> *pd, Array<Real> *pe, Array2d<Real> *pa, int do_vect) {
+  Array<Real> &d=*pd;
+  int n=d.get_size();
+  Array<Real> &e=*pe;
+  Array2d<Real> &a=*pa;
+  
+  for (int i=1; i<n; i++) {e(i-1)=e(i);}
+  e(n-1)=0.;
+  int m;
+  for (int j=0; j<n; j++) {
+    do {
+      for (m=j; m<n-1; m++) {
+	Real dd=fabs(d(m))+fabs(d(m+1));
+	if (fabs(e(m))+dd==dd) break;
+      }
+      if (m!=j) {
+	Real g=(d(j+1)-d(j))/(2.*e(j));
+	Real r=sqrt((g*g)+1.);
+	g=d[m]-d[j]+e[j]/(g+(g<0. ? -fabs(r) : fabs(r)));
+	Real s=1.;
+	Real c=1.;
+	Real p=0.;
+	for (int i=m-1; i>=j; i--) {
+	  Real f=s*e(i);
+	  Real b=c*e(i);
+	  if (fabs(f)>=fabs(g)) {
+	    c=g/f;
+	    r=sqrt((c*c)+1.);
+	    e(i+1)=f*r;
+	    s=1./r;
+	    c*=s;
+	  } else {
+	    s=f/g;
+	    r=sqrt((s*s)+1.);
+	    e(i+1)=g*r;
+	    c=1./r;
+	    s*=c;
+	  }
+	  g=d(i+1)-p;
+	  r=(d(i)-g)*s+2.*c*b;
+	  p=s*r;
+	  d(i+1)=g+p;
+	  g=c*r-b;
+	  if (do_vect) {
+	    for (int k=0; k<n; k++) {
+	      f=a(k,i+1);
+	      a(k,i+1)=s*a(k,i)+c*f;
+	      a(k,i)=c*a(k,i)-s*f;
+	    }
+	  }
+	}
+	d(j)=d(j)-p;
+	e(j)=g;
+	e(m)=0.;
+      }
+    } while (m!=j);
+  }
+}
+
+void diagonalize_symmetric_matrix(Array<Real> *p_lambda, Array2d<Real> *p_vect, const Array2d<Real> &mat) {
+#ifdef DEBUG
+  if (mat.get_size()(0)!=mat.get_size()(1)) ERRORQUIT("Matrix not square in diagonalize_symmetric_matrix");
+#endif
+  int n=mat.get_size()(0);
+  int do_vect=(p_vect!=NULL);
+  Array2d<Real> a(mat);
+  Array<Real> d,e;
+  to_tridiag(&a,&d,&e,do_vect);
+  tridiag_to_diag(&d,&e,&a,do_vect);
+  (*p_lambda)=d;
+  if (do_vect) {
+    (*p_vect)=a;
+  }
+}
+
+void diagonalize_symmetric_matrix(Array<Real> *p_lambda, Array2d<Complex> *p_vect, const Array2d<Complex> &mat) {
+#ifdef DEBUG
+  if (mat.get_size()(0)!=mat.get_size()(1)) ERRORQUIT("Matrix not square in diagonalize_symmetric_matrix");
+#endif
+  int n=mat.get_size()(0);
+  int do_vect=(p_vect!=NULL);
+  Array2d<Real> a(2*n,2*n);
+  for (int i=0; i<n; i++) {
+    for (int j=0; j<n; j++) {
+      a(i,j)=real(mat(i,j));
+      a(n+i,n+j)=real(mat(i,j));
+    }
+  }
+  for (int i=0; i<n; i++) {
+    for (int j=0; j<n; j++) {
+      a(n+i,j)=imag(mat(i,j));
+      a(i,n+j)=imag(mat(j,i));
+    }
+  }
+  Array<Real> d,e;
+  to_tridiag(&a,&d,&e,do_vect);
+  tridiag_to_diag(&d,&e,&a,do_vect);
+  p_lambda->resize(n);
+  if (do_vect) {
+    p_vect->resize(n,n);
+  }
+  Array<int> to_omit(2*n);
+  zero_array(&to_omit);
+  int j=0;
+  for (int i=0; i<n; i++) {
+    while (to_omit(j)==1) j++;
+    (*p_lambda)(i)=d(j);
+    if (do_vect) {
+      for (int k=0; k<n; k++) {
+	(*p_vect)(k,i)=Complex(a(k,j),a(k+n,j));
+      }
+    }
+    to_omit(j)=1;
+    int k;
+    int best_k=-1;
+    Real best_d=MAXFLOAT;
+    for (k=j+1; k<2*n; k++) {
+      if (to_omit(k)!=1 && fabs(d(k)-d(j))<best_d) {
+	best_d=fabs(d(k)-d(j));
+	best_k=k;
+      }
+    }
+    to_omit(best_k)=1;
+  }
+}
diff --git a/src/linsolve.hh b/src/linsolve.hh
new file mode 100644
index 0000000..4044259
--- /dev/null
+++ b/src/linsolve.hh
@@ -0,0 +1,21 @@
+#ifndef _LINSOLVE_H_
+#define _LINSOLVE_H_
+
+#include <math.h>
+#include <complex.h>
+#include "misc.h"
+#include "array.h"
+
+void lu_decomposition(Array2d<Real> *pa, Array<int> *ppivot);
+void lu_backsub(Array2d<Real> *pa, Array<int> *ppivot, Array<Real> *pb);
+void solve_linsys(Array2d<Real> *pa, Array<Real> *pb);
+void solve_linsys(Array<Real> *psoln, const Array2d<Real> &mat, const Array<Real> &vect);
+void invert_matrix(Array2d<Real> *inv, const Array2d<Real> &a);
+
+/* eigenvalue problems */
+void to_tridiag(Array2d<Real> *pa, Array<Real> *pd, Array<Real> *pe, int do_vect);
+void tridiag_to_diag(Array<Real> *pd, Array<Real> *pe, Array2d<Real> *pz, int do_vect);
+void diagonalize_symmetric_matrix(Array<Real> *p_lambda, Array2d<Real> *p_vect, const Array2d<Real> &mat);
+void diagonalize_symmetric_matrix(Array<Real> *p_lambda, Array2d<Complex> *p_vect, const Array2d<Complex> &mat);
+
+#endif
diff --git a/src/loctst.c++ b/src/loctst.c++
new file mode 100644
index 0000000..24c7ea4
--- /dev/null
+++ b/src/loctst.c++
@@ -0,0 +1,89 @@
+#include <fstream>
+#include "parse.h"
+#include "getvalue.h"
+#include "version.h"
+
+// write extra help as plain text in *.hlp
+//extern char *helpstring;
+char *helpstring="";
+
+int main(int argc, char *argv[]) {
+  // parsing command line. See getvalue.hh for details;
+  char *wellstrfilename="wel_str.out";
+  char *saddlestrfilename="sad_str.out";
+  Real r=0;
+  rVector3d center(0.,0.,0.);
+  Array<Real> centera;
+  FixedVector_to_Array(&centera,center);
+  int sigdig=5;
+  int dohelp=0;
+  int dummy=0;
+  AskStruct options[]={
+    {"","Skeleton for atat-like codes " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-h","Display more help",BOOLVAL,&dohelp},
+    {"-ws","Input file defining the well structure",STRINGVAL,&wellstrfilename},
+    {"-ss","Input file defining the saddle structure",STRINGVAL,&saddlestrfilename},
+    {"-c","Center",ARRAYRVAL,&centera},
+    {"-r","Radius",REALVAL,&r},
+    {"-sig","Number of significant digits printed (Default: 5)",INTVAL,&sigdig},
+    {"-d","Use all default values",BOOLVAL,&dummy}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+
+  cout.setf(ios::fixed);
+  cout.precision(sigdig);
+
+  // parsing structure files. See parse.hh for detail;
+  Structure str[2];
+  Array<AutoString> label;
+  rMatrix3d axes;
+  {
+    ifstream wellfile(wellstrfilename);
+    if (!wellfile) ERRORQUIT("Unable to open well structure file");
+    Array<Arrayint> labellookup;
+    parse_lattice_file(&(str[0].cell), &(str[0].atom_pos), &(str[0].atom_type), &labellookup, &label, wellfile, &axes);
+    wrap_inside_cell(&(str[0].atom_pos),str[0].atom_pos,str[0].cell);
+    fix_atom_type(&str[0],labellookup);
+  }
+
+  {
+    rMatrix3d axes1;
+    ifstream saddlefile(saddlestrfilename);
+    if (!saddlefile) ERRORQUIT("Unable to open saddle structure file.");
+    parse_structure_file(&(str[1].cell), &(str[1].atom_pos), &(str[1].atom_type), label, saddlefile, &axes1);
+    wrap_inside_cell(&(str[1].atom_pos),str[1].atom_pos,str[1].cell);
+    reorder_atoms(&str[1],str[0]);
+  }
+
+  Array_to_FixedVector(&center,centera);
+  center=axes*center;
+
+
+  int fixsh=label.get_size();
+  Array<AutoString> label_f(fixsh*2);
+  for (int i=0; i<fixsh; i++) {
+    label_f(i)=label(i);
+    label_f(i)+=AutoString("_T");
+    label_f(i+fixsh)=label(i);
+    label_f(i+fixsh)+=AutoString("_F");
+  }
+
+  for (int ws=0; ws<2; ws++) {
+    rMatrix3d icell=!(str[ws].cell);
+    for (int at=0; at<str[ws].atom_pos.get_size(); at++) {
+      Real d=norm(str[ws].cell*cylinder(icell*(str[ws].atom_pos(at)-center)));
+      if (d<=r) {
+	str[ws].atom_type(at)+=fixsh;
+      }
+    }
+    write_structure(str[ws],label_f,axes,cout,0);
+  }
+
+}
diff --git a/src/lsfit.c++ b/src/lsfit.c++
new file mode 100644
index 0000000..8c42a02
--- /dev/null
+++ b/src/lsfit.c++
@@ -0,0 +1,265 @@
+#include <fstream.h>
+#include <strstream.h>
+#include "lstsqr.h"
+#include "getvalue.h"
+#include "version.h"
+#include "ridge.h"
+
+int main(int argc, char *argv[]) {
+  char *xfilename="";
+  char *yfilename="";
+  char *wfilename="";
+  char *rfilename="";
+  char *powers="";
+  char *select="";
+  int addone=0;
+  int del_colin=0;
+  int perfit=0;
+  int docv=0;
+  int dostd=0;
+  int docopyy=0;
+  int dopred=0;
+  int doresid=0;
+  int sigdig=5;
+  AskStruct options[]={
+    {"","Least-Square FIT " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-x","x file",STRINGVAL,&xfilename},
+    {"-y","y file",STRINGVAL,&yfilename},
+    {"-w","weight file",STRINGVAL,&wfilename},
+    {"-r","regularization parameters file",STRINGVAL,&rfilename},
+    {"-pf","Perfect Fit algorithm",BOOLVAL,&perfit},
+    {"-pw","number of powers of each column to regress on",STRINGVAL,&powers},
+    {"-s","select columns to regress on (one number by column, 0: ignore, 1: use)",STRINGVAL,&select},
+    {"-1","add a column of ones as regressor",BOOLVAL,&addone},
+    {"-colin","Ignore colinear columns in x file",BOOLVAL,&del_colin},
+    {"-cv","Print crossvalidation score",BOOLVAL,&docv},
+    {"-se","Print standard errors",BOOLVAL,&dostd},
+    {"-ty","Print trues values of y",BOOLVAL,&docopyy},
+    {"-p","Print predicted values of y",BOOLVAL,&dopred},
+    {"-e","Print prediction error",BOOLVAL,&doresid},
+    {"-sig","Number of significant digits printed (default: 5)",INTVAL,&sigdig}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  cout.setf(ios::fixed);
+  cout.precision(5);
+
+
+  {
+    ostrstream cmd;
+    cmd << "echo `cat " << xfilename << " | wc -l` "
+	<< "`head -1 " << xfilename << " | wc -w` "
+      << "`head -1 " << yfilename << " | wc -w` > tmp.tmp"
+ << '\0';
+    system(cmd.str());
+  }
+  int nb_param,nb_eqn,nb_ycol;
+  {
+    ifstream size("tmp.tmp");
+    size >> nb_eqn >> nb_param >> nb_ycol;
+  }
+  unlink("tmp.tmp");
+  Array2d<Real> x(nb_eqn,nb_param);
+  ifstream xfile(xfilename);
+  if (!xfile) {ERRORQUIT("Unable to open x file");}
+  for (int eqn=0; eqn<nb_eqn; eqn++) {
+    for (int param=0; param<nb_param; param++) {
+      xfile >> x(eqn,param);
+    }
+  }
+  if (strlen(powers)>0) {
+    Array<int> powint(nb_param);
+    istrstream powline(powers);
+    int totpow=0;
+    for (int i=0; i<nb_param; i++) {
+      powline >> powint(i);
+      if (!powline) powint(i)=1;
+      totpow+=powint(i);
+    }
+    Array2d<Real> tmpx(nb_eqn,totpow);
+    int col=0;
+    for (int i=0; i<nb_param; i++) {
+      for (int p=1; p<=powint(i); p++) {
+	for (int j=0; j<nb_eqn; j++) {
+	  tmpx(j,col)=pow(x(j,i),(Real)p);
+	}
+	col++;
+      }
+    }
+    x=tmpx;
+    nb_param=totpow;
+  }
+  if (addone) {
+    Array2d<Real> tmpx(nb_eqn,nb_param+1);
+    for (int j=0; j<nb_eqn; j++) {
+      tmpx(j,0)=1.;
+    }
+    for (int i=0; i<nb_param; i++) {
+      for (int j=0; j<nb_eqn; j++) {
+	tmpx(j,i+1)=x(j,i);
+      }
+    }
+    x=tmpx;
+    nb_param++;
+  }
+  Array<int> selectcol(nb_param);
+  one_array(&selectcol);
+  if (strlen(select)>0) {
+    zero_array(&selectcol);
+    istrstream selectline(select);
+    int nb_col=0;
+    for (int i=0; i<nb_param; i++) {
+      selectline >> selectcol(i);
+      skip_delim(selectline,",; ");
+      nb_col+=(selectcol(i)>0 ? 1 : 0);
+    }
+    Array2d<Real> tmpx(nb_eqn,nb_col);
+    int i=0;
+    for (int j=0; j<nb_param; j++) {
+      if (selectcol(j)==1) {
+	for (int k=0; k<nb_eqn; k++) {
+	  tmpx(k,i)=x(k,j);
+	}
+	i++;
+      }
+    }
+    x=tmpx;
+    nb_param=nb_col;
+  }
+  ifstream yfile(yfilename);
+  if (!yfile) {ERRORQUIT("Unable to open y file");}
+  Array2d<Real> y_mat(nb_eqn,nb_ycol);
+  for (int eqn=0; eqn<nb_eqn; eqn++) {
+    for (int col=0; col<nb_ycol; col++) {
+      yfile >> y_mat(eqn,col);
+    }
+  }
+  
+  Array<Real> w(nb_eqn);
+  one_array(&w);
+  if (strlen(wfilename)>0) {
+    ifstream wfile(wfilename);
+    if (!wfile) {ERRORQUIT("Unable to open weight file");}
+    for (int eqn=0; eqn<nb_eqn; eqn++) {
+      wfile >> w(eqn);
+    }
+  }
+
+  if (perfit && strlen(rfilename)==0) {ERRORQUIT("Specify -r=filename option in addition to -pf");}
+  Array<Real> r(nb_param);
+  if (strlen(rfilename)>0) {
+    ifstream rfile(rfilename);
+    if (!rfile) {ERRORQUIT("Unable to open regularization parameters file");}
+    for (int param=0; param<nb_param; param++) {
+      rfile >> r(param);
+    }
+  }
+
+  for (int col=0; col<nb_ycol; col++) {
+    Array<Real> y;
+    extract_column(&y,y_mat,col);
+    if (perfit) {
+      Array<Real> b;
+      calc_perfect_fit(&b, x,y,r);
+      int j=0;
+      for (int i=0; i<selectcol.get_size(); i++) {
+	if (selectcol(i)==1) {
+	  cout << b(j) << endl;
+	  j++;
+	}
+	else {
+	  cout << 0. << endl;
+	}
+      }
+      /*
+      Array<Real> tmp;
+      product(&tmp,x,b);
+      cout << endl << tmp << endl;
+      */
+    }
+    else if (strlen(rfilename)>0) {
+      if (docv) {
+        cout << calc_cv_regul(x,y,w,del_colin,r) << endl;
+      }
+      else if (docopyy || dopred || doresid) {
+	Array<Real> yhat;
+	predict_ols_regul(&yhat,x,y,w,del_colin,r);
+	for (int i=0; i<yhat.get_size(); i++) {
+	  if (docopyy) {cout << y(i) << " ";}
+	  if (dopred)  {cout << yhat(i) << " ";}
+	  if (doresid) {cout << y(i)-yhat(i) << " ";}
+	  cout << endl;
+	}
+      }
+      else if (dostd) {
+	ERRORQUIT("-r with -se not implemented");
+      }
+      else {
+        Array<Real> b;
+        calc_ols_regul(&b,x,y,w,del_colin,r);
+	int j=0;
+        for (int i=0; i<selectcol.get_size(); i++) {
+	  if (selectcol(i)==1) {
+	    cout << b(j) << endl;
+	    j++;
+	  }
+	  else {
+	    cout << 0. << endl;
+	  }
+        }
+      }
+    }
+    else {
+      if (docv) {
+        cout << calc_cv(x,y,w,del_colin) << endl;
+      }
+      else if (docopyy || dopred || doresid) {
+	Array<Real> yhat;
+	predict_ols(&yhat,x,y,w,del_colin);
+	for (int i=0; i<yhat.get_size(); i++) {
+	  if (docopyy) {cout << y(i) << " ";}
+	  if (dopred)  {cout << yhat(i) << " ";}
+	  if (doresid) {cout << y(i)-yhat(i) << " ";}
+	  cout << endl;
+	}
+      }
+      else if (dostd) {
+	if (strlen(wfilename)>0) {
+	  ERRORQUIT("-w with -se not implemented");
+	}
+	Array<Real> b;
+        calc_ols(&b,x,y,w,del_colin);
+	Array2d<Real> var;
+	calc_ols_var(&var,x,y);
+	int j=0;
+        for (int i=0; i<selectcol.get_size(); i++) {
+	  if (selectcol(i)==1) {
+	    cout << b(j) << "\t" << sqrt(var(j,j)) << endl;
+	    j++;
+	  }
+	  else {
+	    cout << 0. << endl;
+	  }
+        }
+	
+      }
+      else {
+        Array<Real> b;
+        calc_ols(&b,x,y,w,del_colin);
+	int j=0;
+        for (int i=0; i<selectcol.get_size(); i++) {
+	  if (selectcol(i)==1) {
+	    cout << b(j) << endl;
+	    j++;
+	  }
+	  else {
+	    cout << 0. << endl;
+	  }
+        }
+      }
+    }
+    if (nb_ycol>1 && !docv) {cout << endl;}
+  }
+}
diff --git a/src/lstsqr.c++ b/src/lstsqr.c++
new file mode 100644
index 0000000..451ab3b
--- /dev/null
+++ b/src/lstsqr.c++
@@ -0,0 +1,398 @@
+#include "lstsqr.h"
+
+void calc_least_square_matrix(Array2d<Real> *answer, const Array2d<Real> &lhs) {
+  iVector2d size=lhs.get_size();
+  answer->resize(iVector2d(size(1),size(0)));
+  Array2d<Real> to_invert;
+  to_invert.resize(iVector2d(size(1),size(1)));
+  iVector2d dst;
+  for (dst(1)=0; dst(1)<size(1); dst(1)++) {
+    for (dst(0)=0; dst(0)<size(1); dst(0)++) {
+      to_invert(dst)=0.;
+      for (int i=0; i<size(0); i++) {
+        to_invert(dst)+=lhs(i,dst(0))*lhs(i,dst(1));
+      }
+    }
+  }
+  invert_matrix(&to_invert,to_invert);
+  for (dst(1)=0; dst(1)<size(0); dst(1)++) {
+    for (dst(0)=0; dst(0)<size(1); dst(0)++) {
+      (*answer)(dst)=0.;
+      for (int i=0; i<size(1); i++) {
+        (*answer)(dst)+=to_invert(dst(0),i)*lhs(dst(1),i);
+      }
+    }
+  }
+}
+
+int list_nonredundant_columns(Array<int> *which_col, const Array2d<Real> &x) {
+  int nb_in_basis=0;
+  Array<ArrayReal> basis;
+  LinkedList<int> cols;
+  for (int i=0; i<x.get_size()(1); i++) {
+    Array<Real> cur_col;
+    extract_column(&cur_col,x,i);
+    if (build_basis(&basis, &nb_in_basis, cur_col)) {
+      cols << new int(i);
+      /*
+      int j;
+      for (j=0; j<i; j++) {
+	int nb_diff=0;
+	for (int l=0; l<x.get_size()(0); l++) {
+	  if (fabs(x(l,j)-x(l,i))>zero_tolerance) nb_diff++;
+	}
+	if (nb_diff<=1) break;
+      }
+      if (j==i) {
+	cols << new int(i);
+      }
+      */
+    }
+  }
+  LinkedList_to_Array(which_col,cols);
+  return (which_col->get_size()==x.get_size()(1));
+}
+
+void calc_ols(Array<Real> *pb, const Array2d<Real> &x, const Array<Real> &y) {
+  /*
+  Array2d<Real> xx_i;
+  inner_product(&xx_i, x,x);
+  invert_matrix(&xx_i,xx_i);
+  Array<Real> xy;
+  inner_product(&xy, x,y);
+  product(pb,xx_i,xy);
+  */
+  Array2d<Real> xx;
+  inner_product(&xx, x,x);
+  inner_product(pb, x,y);
+  solve_linsys(&xx,pb);
+}
+
+Array<Real> empty_rArray;
+
+void calc_ols(Array<Real> *pb, const Array2d<Real> &x, const Array<Real> &y, const Array<Real> &weight, int nonredundant) {
+  const Array2d<Real> *px=&x;
+  const Array<Real> *py=&y;
+  Array2d<Real> wx,nr_x;
+  Array<Real> wy;
+  if (weight.get_size()!=0) {
+    product_diag(&wx,weight,*px);
+    product_diag(&wy,weight,*py);
+    px=&wx;
+    py=&wy;
+  }
+  if (nonredundant) {
+    Array<int> cols;
+    list_nonredundant_columns(&cols,*px);
+    extract_columns(&nr_x,*px,cols);
+    px=&nr_x;
+    Array<Real> b;
+    calc_ols(&b,*px,*py);
+    pb->resize(x.get_size()(1));
+    zero_array(pb);
+    for (int i=0; i<b.get_size(); i++) {
+      (*pb)(cols(i))=b(i);
+    }
+  }
+  else {
+    calc_ols(pb,*px,*py);
+  }
+}
+
+Real calc_cv(const Array2d<Real> &x, const Array<Real> &y) {
+#ifdef SLOWCV
+  Real cv2=0.;
+  int n=y.get_size();
+  int r=x.get_size()(1);
+  for (int i=0; i<n; i++) {
+    Array<Real> b;
+    Array<Real> ry(n-1);
+    Array2d<Real> rx(n,r);
+    for (int j=0; j<n-1; j++) {
+      int jj=j+(j>=i);
+      ry(j)=y(jj);
+      ry(j)=y(jj);
+      for (int k=0; k<r; k++) {
+	rx(j,k)=x(jj,k);
+      }
+    }
+    calc_ols(&b,rx,ry);
+    Array<Real> xi;
+    extract_row(&xi,x,i);
+    Real dy=y(i)-inner_product(xi,b);
+    cv2+=dy*dy;
+  }
+  return sqrt(cv2/(Real)(n));
+#else
+  int n=x.get_size()(0);
+  int r=x.get_size()(1);
+  Array2d<Real> xx_i;
+  inner_product(&xx_i, x,x);
+  invert_matrix(&xx_i,xx_i);
+  Array<Real> xy;
+  inner_product(&xy, x,y);
+  Array<Real> b;
+  product(&b,xx_i,xy);
+  Array<Real> y_hat;
+  product(&y_hat,x,b);
+  Real cv=0.;
+  for (int i=0; i<n; i++) {
+    Real den=1;
+    for (int j=0; j<r; j++) {
+      for (int k=0; k<r; k++) {
+        den-=x(i,j)*xx_i(j,k)*x(i,k);
+      }
+    }
+    if (den<zero_tolerance) {
+      return MAXFLOAT;
+    }
+    cv+=sqr((y_hat(i)-y(i))/den);
+  }
+  return sqrt(cv/(Real)n);
+#endif
+}
+
+Real calc_cv(const Array2d<Real> &x, const Array<Real> &y, const Array<Real> &weight, int nonredundant) {
+  const Array2d<Real> *px=&x;
+  const Array<Real> *py=&y;
+  Array2d<Real> wx,nr_x;
+  Array<Real> wy;
+  if (weight.get_size()!=0) {
+    product_diag(&wx,weight,*px);
+    product_diag(&wy,weight,*py);
+    px=&wx;
+    py=&wy;
+  }
+  if (nonredundant) {
+    Array<int> cols;
+    list_nonredundant_columns(&cols,*px);
+    extract_columns(&nr_x,*px,cols);
+    px=&nr_x;
+  }
+  return calc_cv(*px,*py);
+}
+
+void predict_ols(Array<Real> *p_yhat, const Array2d<Real> &x, const Array<Real> &y, const Array<Real> &weight, int nonredundant) {
+  Array<Real> b;
+  calc_ols(&b,x,y,weight,nonredundant);
+  product(p_yhat, x,b);
+}
+
+void calc_ols_var(Array2d<Real> *pvar, const Array2d<Real> &x, const Array<Real> &y) {
+  Array<Real> y_hat;
+  predict_ols(&y_hat,x,y);
+  Real sigma2=0.;
+  for (int i=0; i<y_hat.get_size(); i++) {
+    sigma2+=sqr((y_hat(i)-y(i)));
+  }
+  sigma2/=(Real)y_hat.get_size();
+  inner_product(pvar, x,x);
+  invert_matrix(pvar, *pvar);
+  product(pvar, *pvar,sigma2);
+}
+
+void calc_gls_var(Array2d<Real> *pvar, const Array2d<Real> &x, const Array<Real> &y, const Array<Real> &weight) {
+  Array<Real> y_hat;
+  predict_ols(&y_hat,x,y,weight);
+  Real sigma2=0.;
+  for (int i=0; i<y_hat.get_size(); i++) {
+    sigma2+=sqr((y_hat(i)-y(i))/weight(i));
+  }
+  sigma2/=(Real)y_hat.get_size();
+  Array2d<Real> w_x;
+  product_diag(&w_x, weight,x);
+  inner_product(pvar, w_x,w_x);
+  invert_matrix(pvar, *pvar);
+  product(pvar, *pvar,sigma2);
+}
+
+void calc_gls_homo_var(Array2d<Real> *pvar, const Array2d<Real> &x, const Array<Real> &y, const Array<Real> &weight) {
+  Array<Real> y_hat;
+  predict_ols(&y_hat,x,y,weight);
+  Real sigma2=0.;
+  for (int i=0; i<y_hat.get_size(); i++) {
+    sigma2+=sqr(y_hat(i)-y(i));
+  }
+  sigma2/=(Real)y_hat.get_size();
+  Array2d<Real> w_x,ww_x;
+  product_diag(&w_x, weight,x);
+  product_diag(&ww_x, weight,w_x);
+  Array2d<Real> xw2x,xw2xi,xw4x;
+  inner_product(&xw2x, w_x,w_x);
+  inner_product(&xw4x, ww_x,ww_x);
+  invert_matrix(&xw2xi, xw2x);
+  Array2d<Real> tmp;
+  product(&tmp, xw4x,xw2xi);
+  product(pvar, xw2xi, tmp);
+  product(pvar, *pvar, sigma2);
+}
+
+int build_basis(Array<ArrayReal> *pbasis, int *pnb_in_basis, const Array<Real> &new_vector) {
+  Array<ArrayReal> &basis=*pbasis;
+  int &nb_in_basis=*pnb_in_basis;
+  if (nb_in_basis==0) basis.resize(new_vector.get_size());
+  Array2d<Real> linear_sys(nb_in_basis,nb_in_basis);
+  for (int i=0; i<nb_in_basis; i++) {
+    for (int j=0; j<=i; j++) {
+      Real sum=inner_product(basis(i),basis(j));
+      linear_sys(i,j)=sum;
+      linear_sys(j,i)=sum;
+    }
+  }
+  Array<Real> rhs(nb_in_basis);
+  for (int i=0; i<nb_in_basis; i++) {
+    rhs(i)=inner_product(basis(i),new_vector);
+  }
+  if (nb_in_basis>0) {solve_linsys(&linear_sys,&rhs);}
+  Array<Real> projection(new_vector.get_size());
+  for (int k=0; k<new_vector.get_size(); k++) {
+    projection(k)=0.;
+    for (int j=0; j<nb_in_basis; j++) {
+      projection(k)+=rhs(j)*basis(j)(k);
+    }
+  }
+  Real delta2=0.;
+  for (int k=0; k<new_vector.get_size(); k++) {
+    delta2+=sqr(projection(k)-new_vector(k));
+  }
+  delta2/=max(1.0,(Real)(new_vector.get_size()));
+  if (sqrt(delta2)<zero_tolerance) {
+    return 0;
+  }
+  else {
+    basis(nb_in_basis).resize(new_vector.get_size());
+    for (int k=0; k<new_vector.get_size(); k++) {
+      basis(nb_in_basis)(k)=new_vector(k);
+    }
+    nb_in_basis++;
+    return 1;
+  }
+}
+
+Real detect_discontinuity(const Array<Real> &y, Real new_y, Real small_value) {
+  if (y.get_size()<3) return 0.;
+  int maxsize=20;
+  if (y.get_size()>maxsize) {
+    Array<Real> short_y(maxsize);
+    int org=y.get_size()-maxsize;
+    for (int i=0; i<maxsize; i++) {
+      short_y(i)=y(org+i);
+    }
+    return detect_discontinuity(short_y,new_y,small_value);
+  }
+  Real best_cv=MAXFLOAT;
+  int best_p=0;
+  for (int p=0; p<y.get_size()-1; p++) {
+    Array2d<Real> x(y.get_size(),p);
+    for (int i=0; i<y.get_size(); i++) {
+      for (int j=0; j<p; j++) {
+        x(i,j)=pow((Real)i,(Real)j);
+      }
+    }
+    Real cv=calc_cv(x,y);
+    if (cv<best_cv) {
+      best_cv=cv;
+      best_p=p;
+    }
+  }
+  Array2d<Real> x(y.get_size(),best_p);
+  for (int i=0; i<y.get_size(); i++) {
+    for (int j=0; j<best_p; j++) {
+      x(i,j)=pow((Real)i,(Real)j);
+    }
+  }
+  Array<Real> b;
+  Array2d<Real> var;
+  calc_ols(&b,x,y);
+  calc_ols_var(&var, x,y);
+  Array<Real> new_x(best_p);
+  for (int j=0; j<best_p; j++) {
+    new_x(j)=pow((Real)(y.get_size()),(Real)j);
+  }
+  Real predicted_new_y=inner_product(b,new_x);
+  Array<Real> tmp;
+  product(&tmp,var,new_x);
+  Real v=inner_product(new_x,tmp);
+  Array<Real> py,resid;
+  product(&py,x,b);
+  diff(&resid,y,py);
+  Real sigma2=inner_product(resid,resid)/(Real)(y.get_size()-1);
+  //  cerr << "v=" << v << "   sigma2=" << sigma2 << endl;
+  Real t=fabs(new_y-predicted_new_y)/sqrt(v+sigma2+sqr(small_value));
+  return t;
+}
+
+Real find_minimum(const Array<Real> &y, int mesh, Real *pos) {
+  Real best_cv=MAXFLOAT;
+  int best_p=0;
+  for (int p=1; p<y.get_size(); p++) {
+    Array2d<Real> x(y.get_size(),p);
+    for (int i=0; i<y.get_size(); i++) {
+      for (int j=0; j<p; j++) {
+        x(i,j)=ipow((Real)i,j);
+      }
+    }
+    Real cv=calc_cv(x,y);
+    if (cv<best_cv) {
+      best_cv=cv;
+      best_p=p;
+    }
+  }
+  if (best_p<3) {best_p=3;}
+  Array2d<Real> x(y.get_size(),best_p);
+  for (int i=0; i<y.get_size(); i++) {
+    for (int j=0; j<best_p; j++) {
+      x(i,j)=ipow((Real)i,j);
+    }
+  }
+  Array<Real> b;
+  calc_ols(&b,x,y);
+  Real best_t;
+  Real min_v=MAXFLOAT;
+  if (best_p==3) {
+    if (b(2)>0.) {
+      best_t=-b(1)/(2.*b(2));
+      min_v=b(0)+b(1)*best_t+b(2)*sqr(best_t);
+    }
+    else {
+      cerr << "Warning: instability detected." << endl;
+    }
+  }
+  if (min_v==MAXFLOAT) {
+    for (int i=0; i<mesh; i++) {
+      Real t=(Real)i*(y.get_size()-1)/(Real)mesh;
+      Real v=0;
+      for (int j=0; j<b.get_size(); j++) {v+=ipow((Real)t,j)*b(j);}
+      if (v<min_v) {
+	best_t=t;
+	min_v=v;
+      }
+    }
+  }
+  if (pos) {(*pos)=best_t;}
+  return min_v;
+}
+
+void gram_schmidt(Array<Array<Real> > *portho_basis, const Array<Array<Real> > &basis) {
+  portho_basis->resize(basis.get_size());
+  for (int i=0; i<basis.get_size(); i++) {
+    if (basis(i).get_size()==0) break;
+    for (int j=0; j<i; j++) {
+      Real p=inner_product(((*portho_basis)(j)),((*portho_basis)(i)));
+      Array<Real> v;
+      product(&v, (*portho_basis)(j),p);
+      diff(&((*portho_basis)(i)), ((*portho_basis)(i)), v);
+    }
+    product(&((*portho_basis)(i)), basis(i),1./sqrt(inner_product((*portho_basis)(i),(*portho_basis)(i))));
+  }
+}
+
+void calc_perfect_fit(Array<Real> *pb, const Array2d<Real> &x, const Array<Real> &y, const Array<Real> &w) {
+  Array2d<Real> xw,xwxt;
+  product_diag(&xw, x,w);
+  outer_product(&xwxt, x,xw);
+  invert_matrix(&xwxt,xwxt);
+  Array<Real> xwxtiy;
+  product(&xwxtiy,xwxt,y);
+  inner_product(pb,xw,xwxtiy);
+}
diff --git a/src/lstsqr.hh b/src/lstsqr.hh
new file mode 100644
index 0000000..d75c403
--- /dev/null
+++ b/src/lstsqr.hh
@@ -0,0 +1,30 @@
+#ifndef _LSTSQR_H_
+#define _LSTSQR_H_
+
+#include "linalg.h"
+#include "integer.h"
+#include "arraylist.h"
+
+void calc_least_square_matrix(Array2d<Real> *answer, const Array2d<Real> &lhs);
+int list_nonredundant_columns(Array<int> *which_col, const Array2d<Real> &x);
+
+extern Array<Real> empty_rArray;
+
+void calc_ols(Array<Real> *pb, const Array2d<Real> &x, const Array<Real> &y);
+void calc_ols(Array<Real> *pb, const Array2d<Real> &x, const Array<Real> &y, const Array<Real> &weight, int nonredundant=0);
+Real calc_cv(const Array2d<Real> &x, const Array<Real> &y);
+Real calc_cv(const Array2d<Real> &x, const Array<Real> &y, const Array<Real> &weight, int nonredundant=0);
+void predict_ols(Array<Real> *p_yhat, const Array2d<Real> &x, const Array<Real> &y, const Array<Real> &weight=empty_rArray, int nonredundant=0);
+
+void calc_ols_var(Array2d<Real> *pvar, const Array2d<Real> &x, const Array<Real> &y);
+void calc_gls_var(Array2d<Real> *pvar, const Array2d<Real> &x, const Array<Real> &y, const Array<Real> &weight);
+void calc_gls_homo_var(Array2d<Real> *pvar, const Array2d<Real> &x, const Array<Real> &y, const Array<Real> &weight);
+int build_basis(Array<ArrayReal> *pbasis, int *pnb_in_basis, const Array<Real> &new_vector);
+void gram_schmidt(Array<Array<Real> > *portho_basis, const Array<Array<Real> > &basis);
+Real detect_discontinuity(const Array<Real> &y, Real new_y, Real small_value=0.001);
+
+Real find_minimum(const Array<Real> &y, int mesh=100, Real *pos=NULL);
+
+void calc_perfect_fit(Array<Real> *pb, const Array2d<Real> &x, const Array<Real> &y, const Array<Real> &w);
+
+#endif
diff --git a/src/machdep.hh b/src/machdep.hh
new file mode 100644
index 0000000..0874661
--- /dev/null
+++ b/src/machdep.hh
@@ -0,0 +1,27 @@
+#ifndef __MACHDEP_H__
+#define __MACHDEP_H__
+
+//#include <values.h>
+#include <limits.h>
+#include <float.h>
+#define MAXINT INT_MAX
+
+#ifndef MAXFLOAT
+#define MAXFLOAT FLT_MAX
+#endif
+
+#define Real double
+#ifdef OLD_COMPLEX
+  #define Complex complex
+#else
+  #define Complex complex<double>
+#endif
+#define PATHSEP '/'
+#include <unistd.h>
+#include <stdlib.h>
+
+#include "fixagg.h"
+
+using namespace std;
+
+#endif
diff --git a/src/makefile b/src/makefile
new file mode 100644
index 0000000..4442411
--- /dev/null
+++ b/src/makefile
@@ -0,0 +1,146 @@
+.SUFFIXES: .hlp .c++ .hh
+BINDIR=$(HOME)/bin/
+
+#for g++ compiler on all platforms
+CXX=g++ 
+
+#for MPI: limited implementation at this point
+#CXX=mpiCC -DATAT_MPI 
+
+#note that BINDIR and CXX are overridden if called by ../makefile
+
+LDLIBS=-lm
+#if you want to use blas/lapack
+#LDLIBS=-lm -lgomp -lmkl_intel_lp64 -lmkl_gnu_thread -lmkl_core
+#note that -O can cause problems...
+include makefileflags
+#CXXFLAGS=$(PATCHCXXFLAGS) 
+#CXXFLAGS=$(PATCHCXXFLAGS) -O3 -DATATUSELAPACK 
+#CXXFLAGS=$(PATCHCXXFLAGS) -DDEGE_GS 
+#CXXFLAGS=$(PATCHCXXFLAGS) -DSLOWENUMALGO
+#CXXFLAGS=$(PATCHCXXFLAGS) -DDEGE_GS -DSLOWENUMALGO
+#CXXFLAGS=$(PATCHCXXFLAGS) -DDEBUG -g -DSLOWENUMALGO #-DDEGE_GS
+#CXXFLAGS=$(PATCHCXXFLAGS) -DDEBUG -g #-DDEGE_GS 
+CXXFLAGS=$(PATCHCXXFLAGS) -O3 
+#CXXFLAGS=$(PATCHCXXFLAGS) -O3 -DQUICKNEIGHBORALGO 
+
+#for native compiler on SGI
+#need to include ./patchstrstr in ./patchlang 
+#CXX=CC
+#LDLIBS=-lm
+#CXXFLAGS=-LANG: ansi-for-init-scope=ON
+
+#for native compiler on IBM SP
+#need to include ./patchagg and ./patchfor in ./patchlang
+#CXX=xlC
+#LDLIBS=-lm -lcomplex
+#CXXFLAGS=-DOLD_COMPLEX -DSTRING_FIX
+
+CC=${CXX}
+CFLAGS=$(CXXFLAGS)
+
+ALLSCRIPT=getclus mapsrep mmapsrep str2xyz makelat clusterexpand mkteci clusterpredict checkrelax calcbulk mcdroplast str2cif wycked getproto sqs2tdb symbrklib
+ALLPRG=maps mmaps emc2 phb checkcell corrdump kmesh genstr gensqs mcsqs nntouch fixcell csfit cv cellcvrt lsfit fitsvsl svsl felec pdef fitfc nnshell memc2 gce gencs triph strpath infdet apb
+ALLH=anyfft.h drawpd.h gstate.h lstsqr.h multipoly.h stringo.h array.h equil.h integer.h machdep.h parse.h teci.h arraylist.h fftn.h keci.h kmeci.h mclib.h phonlib.h vectmac.h calccorr.h findsym.h lattype.h misc.h plugin.h version.h calcmf.h fixagg.h linalg.h mmclib.h predrs.h xtalutil.h chull.h fxvector.h linklist.h mrefine.h refine.h clus_str.h getvalue.h linsolve.h mteci.h ridge.h kspacecs.cc tensor.h gceutil.h tensorsym.h binstream.h mpiinterf.h normal.h apb.h opti.h strinterf.h meshutil.h
+
+PLUGINMAPS=predrs.o predcs.o tlambda.o ridge.o
+PLUGINMMAPS=predes.o
+PLUGINEMC2=kspacecs.o
+PLUGINMEMC2=kspacees.o
+PLUGINSVSL=morsepot.o morsepotc3.o
+PLUGINCORR=
+
+all:	$(ALLPRG)
+
+#make sure to include -DSLOWENUMALGO if compiling mpi version
+mpi:	mpigenstr mpimmaps splitjob dispatch
+
+headers.o: ${ALLH}
+
+maps: headers.o stringo.o parse.o xtalutil.o integer.o findsym.o lattype.o calccorr.o refine.o clus_str.o linalg.o lstsqr.o gstate.o linsolve.o getvalue.o mapshelp.o $(PLUGINMAPS)
+mmaps: headers.o stringo.o parse.o xtalutil.o integer.o findsym.o lattype.o calccorr.o mrefine.o clus_str.o linalg.o lstsqr.o linsolve.o getvalue.o mmapshelp.o chull.o mpiinterf.o $(PLUGINMMAPS) $(PLUGINCORR)
+emc2: headers.o teci.o stringo.o parse.o xtalutil.o integer.o findsym.o clus_str.o calccorr.o getvalue.o lstsqr.o linalg.o linsolve.o drawpd.o mclib.o keci.o emc2help.o anyfft.o fftn.o $(PLUGINEMC2)
+phb: headers.o teci.o stringo.o parse.o xtalutil.o integer.o findsym.o clus_str.o calccorr.o getvalue.o lstsqr.o linalg.o linsolve.o drawpd.o mclib.o keci.o phbhelp.o anyfft.o fftn.o $(PLUGINEMC2)
+checkcell: headers.o parse.o xtalutil.o integer.o stringo.o getvalue.o
+analrelax: headers.o parse.o xtalutil.o integer.o stringo.o getvalue.o linsolve.o linalg.o
+corrdump: headers.o stringo.o parse.o xtalutil.o integer.o findsym.o calccorr.o clus_str.o getvalue.o corrdumphelp.o linalg.o linsolve.o lstsqr.o $(PLUGINCORR)
+skelread: headers.o stringo.o parse.o xtalutil.o integer.o findsym.o calccorr.o clus_str.o getvalue.o linalg.o linsolve.o lstsqr.o
+gce: headers.o stringo.o parse.o xtalutil.o integer.o findsym.o calccorr.o clus_str.o getvalue.o gcehelp.o linalg.o linsolve.o lstsqr.o gceutil.o tensorsym.o phonlib.o multipoly.o $(PLUGINCORR)
+viewgce: headers.o headers.o stringo.o parse.o xtalutil.o integer.o findsym.o calccorr.o clus_str.o getvalue.o corrdumphelp.o linalg.o linsolve.o lstsqr.o gceutil.o tensorsym.o phonlib.o multipoly.o
+gencs: headers.o stringo.o parse.o xtalutil.o integer.o findsym.o getvalue.o linalg.o linsolve.o lstsqr.o tensorsym.o phonlib.o multipoly.o
+
+kmesh: headers.o findsym.o integer.o xtalutil.o getvalue.o stringo.o
+genstr: headers.o stringo.o parse.o xtalutil.o integer.o findsym.o clus_str.o getvalue.o lattype.o mpiinterf.o
+gensqs: headers.o stringo.o parse.o xtalutil.o integer.o findsym.o clus_str.o getvalue.o lattype.o calccorr.o gensqshelp.o linalg.o linsolve.o lstsqr.o $(PLUGINCORR)
+mcsqs: headers.o stringo.o parse.o xtalutil.o integer.o findsym.o clus_str.o getvalue.o lattype.o calccorr.o mcsqshelp.o linalg.o linsolve.o lstsqr.o $(PLUGINCORR)
+nntouch: headers.o stringo.o parse.o xtalutil.o integer.o getvalue.o 
+cellcvrt: headers.o stringo.o parse.o xtalutil.o integer.o getvalue.o findsym.o lattype.o
+calces: headers.o stringo.o parse.o xtalutil.o integer.o getvalue.o
+fixcell: headers.o lattype.o parse.o integer.o xtalutil.o stringo.o getvalue.o
+csfit: headers.o xtalutil.o parse.o getvalue.o lstsqr.o stringo.o integer.o linalg.o linsolve.o predcshelp.o
+cv: headers.o linalg.o lstsqr.o linsolve.o integer.o getvalue.o cvhelp.o stringo.o
+lsfit: headers.o lstsqr.o linsolve.o getvalue.o linalg.o integer.o ridge.o stringo.o
+svsl: headers.o xtalutil.o linalg.o integer.o lstsqr.o getvalue.o findsym.o linsolve.o parse.o stringo.o phonlib.o svslhelp.o calccorr.o clus_str.o multipoly.o $(PLUGINSVSL)
+fitsvsl: headers.o xtalutil.o linalg.o integer.o lstsqr.o getvalue.o findsym.o linsolve.o parse.o stringo.o phonlib.o lattype.o fitsvslhelp.o multipoly.o calccorr.o clus_str.o
+pdef: headers.o xtalutil.o linalg.o integer.o lstsqr.o getvalue.o findsym.o linsolve.o parse.o stringo.o lattype.o
+nnshell: headers.o xtalutil.o parse.o integer.o stringo.o getvalue.o
+felec: headers.o getvalue.o integer.o stringo.o felechelp.o parse.o xtalutil.o
+fempmag: headers.o getvalue.o integer.o stringo.o fempmaghelp.o parse.o xtalutil.o
+fmag: headers.o getvalue.o integer.o stringo.o xtalutil.o parse.o
+fitfc: headers.o xtalutil.o linalg.o integer.o lstsqr.o getvalue.o findsym.o linsolve.o parse.o stringo.o phonlib.o lattype.o fitfchelp.o multipoly.o
+memc2: headers.o mteci.o stringo.o parse.o xtalutil.o integer.o findsym.o clus_str.o calccorr.o getvalue.o lstsqr.o linalg.o linsolve.o mmclib.o equil.o calcmf.o memc2help.o multipoly.o chull.o anyfft.o fftn.o kmeci.o $(PLUGINMEMC2) $(PLUGINCORR)
+calcelas: headers.o xtalutil.o linalg.o integer.o lstsqr.o getvalue.o findsym.o linsolve.o parse.o stringo.o tensorsym.o phonlib.o multipoly.o
+strainder: headers.o xtalutil.o linalg.o integer.o lstsqr.o getvalue.o findsym.o linsolve.o parse.o stringo.o tensorsym.o phonlib.o multipoly.o
+calchull: headers.o linalg.o integer.o lstsqr.o getvalue.o linsolve.o chull.o stringo.o
+strpath: headers.o normal.o xtalutil.o integer.o parse.o stringo.o getvalue.o
+apb: headers.o xtalutil.o integer.o parse.o stringo.o getvalue.o apbhelp.o
+infdet: headers.o opti.o strinterf.o integer.o linalg.o linsolve.o parse.o stringo.o xtalutil.o getvalue.o infdethelp.o
+#experimental
+epic: headers.o opti.o strinterf.o integer.o linalg.o linsolve.o parse.o stringo.o xtalutil.o getvalue.o epichelp.o
+loctst: headers.o integer.o parse.o stringo.o xtalutil.o getvalue.o
+iwulff: headers.o stringo.o parse.o xtalutil.o integer.o getvalue.o
+clusover: headers.o linalg.o integer.o linsolve.o
+tryclus: headers.o xtalutil.o parse.o integer.o stringo.o getvalue.o
+csl: headers.o stringo.o xtalutil.o findsym.o parse.o getvalue.o integer.o
+test: headers.o test.o linsolve.o linalg.o chull.o integer.o getvalue.o lstsqr.o stringo.o
+stm: headers.o stringo.o xtalutil.o findsym.o parse.o getvalue.o integer.o
+cna: headers.o stringo.o xtalutil.o parse.o integer.o getvalue.o
+cmpstr: headers.o stringo.o parse.o xtalutil.o integer.o getvalue.o
+ehmass: headers.o parse.o xtalutil.o integer.o getvalue.o lstsqr.o linalg.o linsolve.o stringo.o findsym.o
+seebeck: headers.o parse.o xtalutil.o integer.o getvalue.o lstsqr.o linalg.o linsolve.o stringo.o findsym.o
+bgsdqmc: headers.o normal.o
+vctriv: headers.o normal.o xtalutil.o integer.o parse.o stringo.o getvalue.o
+hessian: headers.o linalg.o linsolve.o integer.o stringo.o getvalue.o
+triph: headers.o stringo.o integer.o getvalue.o
+simplexize: headers.o stringo.o integer.o getvalue.o linalg.o linsolve.o meshutil.o
+mkaxes: headers.o stringo.o integer.o getvalue.o meshutil.o linalg.o linsolve.o
+pathint: headers.o linsolve.o integer.o getvalue.o stringo.o linalg.o
+greadyneb: headers.o linsolve.o linalg.o integer.o getvalue.o stringo.o
+plotcurv: headers.o linsolve.o linalg.o
+mpitest: headers.o mpiinterf.o xtalutil.o parse.o stringo.o integer.o
+#end
+
+splitjob: splitjob.o
+dispatch: headers.o mpiinterf.o
+mpigenstr: genstr
+	cp -f genstr mpigenstr
+mpimmaps: mmaps
+	cp -f mmaps mpimmaps
+
+.hlp.cc:
+	./makehelp.bash < $*.hlp > $*.cc
+
+.c++.cc:
+	./patchlang < $*.c++ > $*.cc
+
+.PRECIOUS : %.cc
+
+.hh.h:
+	./patchlang < $*.hh > $*.h
+
+install:
+	../safecp $(ALLPRG) $(ALLSCRIPT) $(BINDIR)
+
+clean:
+	rm -f *.o *.cc *.c *.h *.exe
+	rm -f $(ALLPRG)
diff --git a/src/makefileflags b/src/makefileflags
new file mode 100644
index 0000000..078eb4a
--- /dev/null
+++ b/src/makefileflags
@@ -0,0 +1 @@
+PATCHCXXFLAGS=
\ No newline at end of file
diff --git a/src/makehelp.bash b/src/makehelp.bash
new file mode 100755
index 0000000..bd6a981
--- /dev/null
+++ b/src/makehelp.bash
@@ -0,0 +1,5 @@
+#!/bin/bash
+
+echo const char \*helpstring=\"\"
+sed 's/^/\"/g' | sed 's/$/\\n\"/g'
+echo \;
diff --git a/src/makehelp.csh b/src/makehelp.csh
new file mode 100755
index 0000000..1e40080
--- /dev/null
+++ b/src/makehelp.csh
@@ -0,0 +1,5 @@
+#!/bin/csh
+
+echo const char \*helpstring=\"\"
+sed 's/^/\"/g' | sed 's/$/\\n\"/g'
+echo \;
diff --git a/src/makelat b/src/makelat
new file mode 100755
index 0000000..df757a3
--- /dev/null
+++ b/src/makelat
@@ -0,0 +1,69 @@
+#!/bin/csh
+source ~/.atat.rc
+
+if ( $#argv == 0 || x$1 == "x-h" ) then
+  cat - <<EOF
+MAKE LATtice, by Axel van de Walle
+Utility setting up directories with maps input files for a given alloy system
+and for one or multiple lattices.
+
+Syntax: makelat [-o] [-s=scale] atom1,atom2,... lattice1,lattice2,...
+
+Make sure that there are commas but no spaces between atoms and similarly between the lattices.
+
+Examples:
+  makelat Al,Ni bcc,fcc
+  makelat Ca,Mg:O rocksalt
+
+  (note the : to separate sublattices)
+  The default scale is 1. It can be changed to allow for units other than angstroms.
+  The -o option outputs to strout.
+
+Lattices available:
+EOF
+  echo `ls -1 $atatdir/data/*.lat | sed 's/.lat//g' | sed 's+.*/++g'`
+
+echo ""
+echo Other lattices can be added in the $atatdir/data/ directory or
+echo new atomic radius can be added in the $atatdir/data/radii.in file.
+
+  exit 1
+endif
+
+set scale=1
+set tostdout=0
+
+while ( $#argv != 0 )
+  switch ("$1")
+    case "-s":
+      set scale=$2
+      shift;
+      breaksw;
+    case "-o":
+      set tostdout=1
+      breaksw;
+    default:
+      break;
+      breaksw;
+  endsw
+  shift
+end
+
+set sedcmd=`echo $1 | sed 's/:/ /g' | blanktonl | awk 'BEGIN {c='65';} {printf("-e 's=XX%cXX=%s=g' ",c,$1); c++}'`
+
+foreach lat (`echo $2 | sed 's/,/ /g'`)
+  if (! -e $atatdir/data/$lat.lat ) then
+    echo Lattice $lat cannot be found in $atatdir/data/
+    exit
+  endif
+
+  set dirname=`echo $1 | sed -e 's/,//g' -e 's/:/_/g'`_`echo $lat | sed 's+.*/++g'`
+  cat $atatdir/data/$lat.lat | sed 's/\([A-Z]\)/XX\1XX/g' | sed $sedcmd > lat.tmp
+  if ( $tostdout == 0 ) then
+    mkdir -p $dirname
+    nntouch -s=$scale -l=lat.tmp -r=$atatdir/data/radii.in > $dirname/lat.in
+  else
+    nntouch -s=$scale -l=lat.tmp -r=$atatdir/data/radii.in
+  endif
+    rm -f lat.tmp
+end
diff --git a/src/maps.c++ b/src/maps.c++
new file mode 100644
index 0000000..e7624c7
--- /dev/null
+++ b/src/maps.c++
@@ -0,0 +1,391 @@
+#include <fstream.h>
+#include <strstream.h>
+#include <iomanip.h>
+#include <unistd.h>
+#include <sys/stat.h>
+#include "parse.h"
+#include "refine.h"
+#include "getvalue.h"
+
+#include "version.h"
+
+extern char *helpstring;
+
+int sigdig=6;
+
+// Creates a directory containing a file describing a new structure.;
+// ARG:
+//  str: (IN) structure to write out;
+//  lat: (IN)               \ ;
+//  site_type_list: (IN)    | describes the lattice (see parse.h);
+//  atom_label: (IN)        / ;
+//  axes: (IN) coordinate system in which to express coordinates;
+void write_structure_file(const StructureInfo &str, const Structure &lat,
+			  const Array<Arrayint> &site_type_list, const Array<AutoString> &atom_label, const rMatrix3d &axes) {
+  mkdir(str.label,S_IRWXU | S_IRWXG | S_IRWXO);
+  if (chdir(str.label)==0) {
+    ofstream file("str.out");
+    file.setf(ios::fixed);
+    file.precision(sigdig);
+    write_structure(str,lat,site_type_list,atom_label, axes, file);
+    ofstream waitfile("wait");
+    chdir("..");
+  }
+}
+
+// Writes all the output files describing the current state;
+// of the cluster expansion (see class CEFitInfo in raffine.h).
+void write_fit_info(const CEFitInfo &fitinfo, const Structure &lattice,
+		    const Array<Arrayint> &site_type_list, const Array<AutoString> &atom_label, const rMatrix3d &axes) {
+  ofstream log("maps.log");
+  log << "Maps version " MAPS_VERSION << endl;
+  if (fitinfo.status & CEFitInfo::fit_impossible) {
+    log << "Not enough known energies to fit CE" << endl;
+  }
+  else {
+#ifdef SLOWENUMALGO
+    log << "The internal database of structures extends up to " << fitinfo.max_volume*lattice.atom_type.get_size() << " atoms/unit cell, see predstr.out" << endl;
+#else
+    log << "The internal database of structures extends at least up to " << MAX(0,fitinfo.max_volume-1)*lattice.atom_type.get_size() << " atoms/unit cell, see predstr.out" << endl;
+#endif
+    if (fitinfo.status & CEFitInfo::gs_problem) {
+      log << "Among structures of known energy, true ground states differ from fitted ground states" << endl;
+    }
+    else {
+      log << "Among structures of known energy, true and predicted ground states agree" << endl;
+    }
+    if (fitinfo.status & CEFitInfo::new_gs) {
+      log << "New ground states with at most " << fitinfo.max_volume*lattice.atom_type.get_size() << " atoms/unit cell predicted , see predstr.out" << endl;
+    }
+    if (fitinfo.status==CEFitInfo::fit_ok) {
+      log << "No other ground states of " << fitinfo.max_volume*lattice.atom_type.get_size() << " atoms/unit cell or less exist." << endl;
+    }
+    log <<  "Concentration range used for ground state checking: [" << (1.+fitinfo.minc_gs_ok)/2. << "," << (1.+fitinfo.maxc_gs_ok)/2. << "]." << endl;
+    log << "Crossvalidation score: " << fitinfo.cv << endl;
+    ofstream fit_file("fit.out");
+    fit_file.setf(ios::fixed);
+    fit_file.precision(sigdig);
+    for (int i=0; i<fitinfo.energy.get_size(); i++) {
+      fit_file << (1.+fitinfo.concentration(i))/2.
+               << " " << fitinfo.energy(i)
+               << " " << fitinfo.fitted_energy(i)
+               << " " << fitinfo.energy(i)-fitinfo.fitted_energy(i)
+	       << " " << fitinfo.weight(i)
+	       << " " << fitinfo.pstr(i)->label << endl;
+    }
+    ofstream gs_file("gs.out");
+    gs_file.setf(ios::fixed);
+    gs_file.precision(sigdig);
+    for (int i=0; i<fitinfo.gs_list.get_size(); i++) {
+      gs_file << (1.+fitinfo.concentration(fitinfo.gs_list(i)))/2.
+	      << " " << fitinfo.energy(fitinfo.gs_list(i))
+	      << " " << fitinfo.fitted_energy(fitinfo.gs_list(i))
+	      << " " << fitinfo.pstr(fitinfo.gs_list(i))->label << endl;
+    }
+    ofstream eci_file("eci.out");
+    eci_file.setf(ios::fixed);
+    eci_file.precision(sigdig);
+    ofstream cluster_file("clusters.out");
+    cluster_file.setf(ios::fixed);
+    cluster_file.precision(sigdig);
+    rMatrix3d iaxes=!axes;
+    for (int i=0; i<fitinfo.eci.get_size(); i++) {
+      eci_file << fitinfo.eci(i) << endl;
+      cluster_file << (int)(fitinfo.multiplicity(i)) << endl;
+      cluster_file << get_cluster_length(fitinfo.cluster(i)) << endl;
+      cluster_file << fitinfo.cluster(i).get_size() << endl;
+      for (int j=0; j<fitinfo.cluster(i).get_size(); j++) {
+	cluster_file << (iaxes*fitinfo.cluster(i)(j)) << endl;
+      }
+      cluster_file << endl;
+    }
+    ofstream gsstr_file("gs_str.out");
+    gsstr_file.setf(ios::fixed);
+    gsstr_file.precision(sigdig);
+    for (int i=0; i<fitinfo.gs_list.get_size(); i++) {
+      write_structure(*fitinfo.pstr(fitinfo.gs_list(i)),lattice,site_type_list,atom_label, axes, gsstr_file);
+      gsstr_file << "end" << endl << endl;
+    }
+  }
+}
+
+int update_structure(StructureInfo *pstr, Real atom_factor) {
+  int changed=0;
+  StructureInfo::Status new_status;
+  Real new_energy;
+  if (file_exists("energy")) {
+    new_energy=MAXFLOAT;
+    ifstream file("energy");
+    if (file) {
+      file >> new_energy;
+    }
+    if (new_energy!=MAXFLOAT) {
+      // if the file energy contains a valid number use it as energy;
+      new_energy*=atom_factor/(Real)(pstr->atom_pos.get_size());
+      new_status=StructureInfo::calculated;
+    }
+    else {
+      // if anythings goes wrong: error;
+      new_energy=0.;
+      new_status=StructureInfo::error;
+    }
+  } else {
+    // if no energy file => is being calculated;
+    new_energy=0.;
+    new_status=StructureInfo::busy;
+  }
+  if (file_exists("error")) {
+    new_status=StructureInfo::error;
+  }
+
+  // a structure has changed if its status or energy has changed;
+  if (new_status!=pstr->status) changed=1;
+  if (new_status==StructureInfo::calculated && pstr->status==StructureInfo::calculated) {
+    if (new_energy!=pstr->energy) changed=1;
+  }
+  // update values in memory;
+  pstr->status=new_status;
+  pstr->energy=new_energy;
+  // indicates if the structure has changed;
+  return changed;
+}
+
+int update_all_structures(StructureBank<StructureInfo> *pstr_bank, const Structure &lattice, const Array<Arrayint> &site_type_list, const Array<AutoString> &atom_label) {
+  int changed=0;
+  // list structures on disk;
+  system("ls */str.out 2> /dev/null | sed 's+/str.out++g' > strlist.out");
+  ifstream strfile("strlist.out");
+  LinkedList<AutoString> label_on_disk;
+  while (strfile && !strfile.eof()) {
+    char buf[MAX_LINE_LEN];
+    buf[0]=0;
+    strfile.get(buf,MAX_LINE_LEN-1);
+    char tmp;
+    strfile.get(tmp);
+    if (strlen(buf)==0) break;
+    label_on_disk << new AutoString(buf);
+  }
+
+  LinkedListIterator<StructureInfo> i(pstr_bank->get_structure_list());
+  for (; i; i++) {
+    if (!(i->status & StructureInfo::unknown)) {
+      LinkedListIterator<AutoString> i_disk(label_on_disk);
+      for ( ; i_disk; i_disk++) {
+	if (i->label==*i_disk) break;
+      }
+      if (!i_disk) {
+	i->status=StructureInfo::unknown;
+	changed=1;
+      }
+      else {
+	if (chdir(i->label)==0) {
+	  if (update_structure(&(*i),lattice.atom_pos.get_size())) changed=1;
+	  delete label_on_disk.detach(i_disk);
+	  chdir("..");
+	}
+      }
+    }
+  }
+
+  LinkedListIterator<AutoString> i_disk(label_on_disk);
+  for (; i_disk; i_disk++) {
+    if (chdir(*i_disk)==0) {
+      StructureInfo str;
+      ifstream strfile("str.out");
+      if (strfile) {
+	if (parse_structure_file(&str.cell,&str.atom_pos,&str.atom_type,atom_label,strfile)) {
+	  if (str.atom_pos.get_size()==0) {
+	    cerr << "Problem reading structure " << *i_disk << endl;
+	    ERRORQUIT("Aborting.");
+	  }
+	  if (fix_atom_type(&str,lattice,site_type_list,0)) {
+	    StructureInfo *pstr;
+	    if (pstr_bank->add_structure(str,&pstr)) {
+	      pstr->label.set(*i_disk);
+	      if (update_structure(pstr,lattice.atom_pos.get_size())) changed=1;
+	    }
+	    else {
+	      if (pstr->status & StructureInfo::unknown) {
+		pstr->label.set(*i_disk);
+		if (update_structure(pstr,lattice.atom_pos.get_size())) changed=1;
+	      }
+	      else {
+		cerr << "Structure " << *i_disk <<" not loaded since it is the same as structure " << pstr->label << endl;
+	      }
+	    }
+	  }
+	  else {
+	    cerr << "Error while reading structure " << *i_disk << endl;
+	  }
+	}
+	else {
+	  cerr << "Error while reading structure " << *i_disk << endl;
+	}
+      }
+      chdir("..");
+    }
+    else {
+      cerr << "Unable to cd to " << *i_disk << endl;
+    }
+  }
+  unlink("strlist.out"); // cleanup structure list file;
+  return changed;
+}
+
+#define MAPS_IS_RUNNING "maps_is_running"
+
+int main(int argc, char *argv[]) {
+  // parse command line arguments or display help (see getvalue.h);
+  int dohelp=0;
+  char *latticefilename="lat.in";
+  int polltime=10;
+  int max_multiplet=4;
+  int dummy=0;
+  int quiet=0;
+  int gsnbatom=0;
+  Real minc_gs_ok=0.;
+  Real maxc_gs_ok=1.;
+  int do2D=0;
+  Real complexity_exp=3.;
+  int user_max_vol=32000;
+  char *predictor_labels="";
+  char *algo_label="std";
+  AskStruct options[]={
+    {"","MIT Ab initio Phase Stability (MAPS) code " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-h","Display more help",BOOLVAL,&dohelp},
+    {"-l","Input file defining the lattice (default: lat.in)",STRINGVAL,&latticefilename},
+    {"-z","Tolerance for finding symmetry operations (default: 1e-3)",REALVAL,&zero_tolerance},
+    {"-c","Exponent of the order of complexity (default: 3)",REALVAL,&complexity_exp},
+    {"-t","Time between disk reads in sec (default: 10 sec)",INTVAL,&polltime},
+    {"-m","Maximum number of points in cluster (default 4)",INTVAL,&max_multiplet},
+    {"-g","Extend ground state search up to structures having at least that many atoms.",INTVAL,&gsnbatom},
+    {"-c0","[c0,c1] is the concentration range where ground states must be correct.",REALVAL,&minc_gs_ok},
+    {"-c1","",REALVAL,&maxc_gs_ok},
+    {"-mv","Maximum volume (number of atom per unit cell) allowed when generating structures (default: no limit)",INTVAL,&user_max_vol},
+    {"-2d","Find supercells along a and b axes only",BOOLVAL,&do2D},
+    {"-p","Predictor plugins to use (examples: -p=cs or -p=cs_es)",STRINGVAL,&predictor_labels},
+    {"-ks","same as -p",STRINGVAL,&predictor_labels},
+    {"-fa","Select fitting algorithm (default: built-in)",STRINGVAL,&algo_label},
+    {"-q","Quiet mode (do not print status to stderr)",BOOLVAL,&quiet},
+    {"-sig","Number of significant digits to print in output files",INTVAL,&sigdig},
+    {"-d","Use all default values",BOOLVAL,&dummy}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+
+  if (file_exists(MAPS_IS_RUNNING)) {
+    ERRORQUIT("Maps is already running in this directory. To override this error, type rm " MAPS_IS_RUNNING);
+  }
+  {
+    ofstream tmp(MAPS_IS_RUNNING);
+  }
+  
+  // read in lattice (see parse.h);
+  Structure lat;
+  Array<Arrayint> site_type_list;
+  Array<AutoString> atom_label;
+  rMatrix3d axes;
+  ifstream file(latticefilename);
+  if (!file) ERRORQUIT("Unable to open lattice file.");
+  parse_lattice_file(&lat.cell, &lat.atom_pos, &lat.atom_type, &site_type_list, &atom_label, file, &axes);
+  if (fabs(det(lat.cell))<zero_tolerance) ERRORQUIT("Lattice vectors are coplanar.");
+  wrap_inside_cell(&lat.atom_pos,lat.atom_pos,lat.cell);
+
+  // is this a pseudo-binary system?;
+  int nb_of_binary_site=0;
+  for (int i=0; i<site_type_list.get_size(); i++) {
+    if (site_type_list(i).get_size()>2)
+      ERRORQUIT("For multicomponent systems use mmaps instead.");
+    if (site_type_list(i).get_size()==2) nb_of_binary_site++;
+  }
+  if (nb_of_binary_site>1)
+    ERRORQUIT("For coupled cluster expansions use mmaps instead.");
+  if (nb_of_binary_site==0)
+    ERRORQUIT("Nothing to cluster expand!");
+
+  // find space group (see findsym.h);
+  SpaceGroup spacegroup;
+  spacegroup.cell=lat.cell;
+  find_spacegroup(&spacegroup.point_op,&spacegroup.trans,lat.cell,lat.atom_pos,lat.atom_type);
+  if (contains_pure_translations(spacegroup.point_op,spacegroup.trans)) {
+    cerr << "Warning: unit cell is not primitive." << endl;
+  }
+  
+  // initialize a cluster expansion object (with user-specified algorithm, if requested);
+  if (!check_plug_in(ClusterExpansionCreator(),algo_label)) {
+    ERRORQUIT("Aborting");
+  }
+  ClusterExpansionCreator *pcec=GenericPlugIn<ClusterExpansionCreator>::create(algo_label);
+  ClusterExpansion *pce=pcec->create(lat,site_type_list,atom_label,spacegroup);
+  delete pcec;
+
+  // initialize cluster expansion object parameters;
+  pce->max_multiplet=max_multiplet; // sets the maximum number of point per cluster;
+  pce->complexity_exp=complexity_exp;
+  pce->set_concentration_range_gs_ok(2.*minc_gs_ok-1.,2.*maxc_gs_ok-1.);
+  if (!check_plug_in(EnergyPredictor(),predictor_labels)) {
+    ERRORQUIT("Aborting");
+  }
+  pce->set_maximum_volume_allowed(user_max_vol);
+  pce->set_predictor_labels(predictor_labels);
+  pce->access_structure_bank().set_2D_mode(do2D);
+
+  if (gsnbatom) {
+    if (!quiet) cerr << "Generating structures for ground state search." << endl;
+    int maxvol=(gsnbatom+lat.atom_pos.get_size()-1)/lat.atom_pos.get_size();
+    for (int i=1; i<=maxvol; i++) {
+      if (!quiet) cerr << "Volume= " << i*lat.atom_pos.get_size() << "/" << gsnbatom << endl;
+      pce->access_structure_bank().find_new_structures(i);
+    }
+    if (!quiet) cerr << "done!" << endl;
+  }
+
+  // clear up fit status file;
+  CEFitInfo fitinfo;
+  fitinfo.status=CEFitInfo::fit_impossible;
+  write_fit_info(fitinfo,lat,site_type_list,atom_label,axes);
+
+  // main loop: wait for "events";
+  while (1) {
+    // look for updated structure status/energy;
+    while (update_all_structures(&(pce->access_structure_bank()),lat,site_type_list,atom_label) || file_exists("refresh")) {
+      while (file_exists("refresh")) unlink("refresh");
+      // if there are changes, fit a new CE;
+      CEFitInfo fitinfo;
+      if (!quiet) cerr << "Finding best cluster expansion..." << endl;
+      pce->find_best_cluster_choice(&fitinfo); //fit;
+      write_fit_info(fitinfo,lat,site_type_list,atom_label,axes); //print results;
+      if (!quiet) cerr << "done!" << endl;
+    }
+    // check if user wants to abort;
+    if (file_exists("stop")) break;
+    // check if user wants a new structure;
+    if (file_exists("ready")) {
+      StructureInfo *pstr;
+      if (!quiet) cerr << "Finding best structure..." << endl;
+      // first try to find the best structure;
+      pstr=pce->find_best_structure();
+      // if we don't have enough info yet, find the next structure needed to fit a minimal CE;
+      if (!pstr) pstr=pce->find_initial_structures();
+      // if we don't have enough info yet, just find the cheapest structure to compute;
+      if (!pstr) pstr=pce->find_first_unknown_structure();
+      write_structure_file(*pstr,lat,site_type_list,atom_label,axes); // write structure;
+      while (file_exists("ready")) unlink("ready"); // tell user we're done;
+      pstr->status=StructureInfo::busy; // mark structure as busy;
+      if (!quiet) cerr << "done!" << endl;
+    }
+    for (int t=0; t<polltime; t++) {
+      if (file_exists("refresh")) break;
+      sleep(1); // wait a little;
+    }
+  }
+  unlink("stop");
+  unlink(MAPS_IS_RUNNING);
+  delete pce;
+}
diff --git a/src/maps2cv b/src/maps2cv
new file mode 100755
index 0000000..db770ae
--- /dev/null
+++ b/src/maps2cv
@@ -0,0 +1,22 @@
+#!/bin/csh
+if ( ! -d cv ) then
+  mkdir cv
+endif
+
+cp -f lat.in cv/
+echo -n "" >! cv/energy.in
+echo -n "" >! cv/str.in
+echo -n "" >! cv/strname.in
+foreach dir (`ls -1 */energy | sed 's+/energy++g' | sort -n`)
+  if ( ! -e $dir/error ) then
+    echo $dir
+    echo $dir >>! cv/strname.in
+    if ( -e $dir/energy ) then 
+      echo `cat $dir/energy` `tail -n +2 $dir/str.out | awk '{print $4}' | wc -w` | awk '{printf("%.10g\n",$1/$2)}' >>! cv/energy.in
+    else
+      echo x >! cv/energy.in
+    endif
+    cat $dir/str.out >>! cv/str.in
+    (echo "end"; echo "") >>! cv/str.in
+  endif
+end
diff --git a/src/mapshelp.c++ b/src/mapshelp.c++
new file mode 100644
index 0000000..2f7801e
--- /dev/null
+++ b/src/mapshelp.c++
@@ -0,0 +1,240 @@
+char *helpstring=""
+"-> What does this program do?\n"
+"\n"
+"It gradually constructs a increasingly more accurate cluster expansion.\n"
+"A user-provided script running concurrently is responsible for notifying\n"
+"maps when computer time is available. maps creates files describing\n"
+"structures whose energy should be calculated. The user-provided script\n"
+"sets up the runs needed to calculate the energy of these structures.\n"
+"As maps becomes aware of more and more structural energies, it gradually\n"
+"improves the precision of the cluster expansion, which is continously\n"
+"written to an output file.\n"
+"The code terminates when a stop file is created by typing, for instance,\n"
+"touch stop\n"
+"\n"
+"NOTE: Fully functional scripts are included with the package:\n"
+"pollmach and runstruct_vasp.\n"
+"For for more information type\n"
+"  pollmach\n"
+"  runstruct_vasp -h\n"
+"\n"
+"-> Format of the input file defining the lattice (specified by the -l option)\n"
+"\n"
+"First, the coordinate system a,b,c is specified, either as\n"
+"[a] [b] [c] [alpha] [beta] [gamma]\n"
+"or as:\n"
+"[ax] [ay] [az]\n"
+"[bx] [by] [bz]\n"
+"[cx] [cy] [cz]\n"
+"Then the lattice vectors u,v,w are listed, expressed in the coordinate system just defined:\n"
+"[ua] [ub] [uc]\n"
+"[va] [vb] [vc]\n"
+"[wa] [wb] [wc]\n"
+"Finally, atom positions and types are given, expressed in the same coordinate system\n"
+"as the lattice vectors:\n"
+"[atom1a] [atom1b] [atom1c] [atom1types]\n"
+"[atom2a] [atom2b] [atom2c] [atom2types]\n"
+"etc.\n"
+"\n"
+"-The atom type is a comma-separated list of the atomic\n"
+" symbols of the atoms that can sit the lattice site.\n"
+"-The first symbol listed is assigned a spin of -1 and the second, a spin of 1.\n"
+"-When only one symbol is listed, this site is ignored for the purpose\n"
+" of calculating correlations, but not for determining symmetry.\n"
+"\n"
+"Examples:\n"
+"\n"
+"The fcc lattice of the Cu-Au system:\n"
+"3.8 3.8 3.8 90 90 90\n"
+"0   0.5 0.5\n"
+"0.5 0   0.5\n"
+"0.5 0.5 0\n"
+"0 0 0 Cu,Au\n"
+"\n"
+"A lattice for the Li_x Co_y Al_(1-y) O_2 system:\n"
+" 0.707 0.707 6.928 90 90 120\n"
+" 0.3333  0.6667 0.3333\n"
+"-0.6667 -0.3333 0.3333\n"
+" 0.3333 -0.3333 0.3333\n"
+" 0       0      0       Li,Vac\n"
+" 0.3333  0.6667 0.0833  O\n"
+" 0.6667  0.3333 0.1667  Co,Al\n"
+" 0       0      0.25    O\n"
+"Running the above example requires the multicomponent version of maps,\n"
+"called mmaps.\n"
+"\n"
+"Optional input file: ref_energy.in\n"
+"\n"
+"  Contains the reference energy (per site) to be subtracted to get formation energies.\n"
+"  The first line is the c=0 energy, the second line is the c=1 energy.\n"
+"  If this file is omitted, the energies of leftmost and rightmost structures\n"
+"  (on the concentration axis) are taken.\n"
+"\n"
+"Optional input file: nbclusters.in\n"
+"  Allows the user to manually select which clusters to include in the fit.\n"
+"  This file should contains:\n"
+"    number of pairs to include\n"
+"    number of triplets to include\n"
+"    etc.\n"
+"  This file can be changed while maps is running. However, you must type\n"
+"   touch refresh\n"
+"  to tell maps to reread it.\n"
+"\n"
+"-> Output files\n"
+"\n"
+"maps.log\n"
+"Contains possible warnings:\n"
+"  'Not enough known energies to fit CE'\n"
+"  'True ground states not = fitted ground states'\n"
+"  'New ground states predicted, see predstr.out'\n"
+"\n"
+"These warning should disappear as more structural energies become available\n"
+"and the following messages should be displayed:\n"
+"  'Among structures of known energy, true and predicted ground states agree.'\n"
+"  'No other ground states of xx atoms/unit cell or less exist.'\n"
+"\n"
+"This file also gives the crossvalidation score of the current fit\n"
+"(before the weighting is turned on in order to get the correct ground states).\n"
+"\n"
+"fit.out\n"
+"Contains the results of the fit, one structure per line and each line\n"
+"has the following information:\n"
+"  concentration energy fitted_energy (energy-fitted_energy) weight index\n"
+"'concentration' lies between 0 and 1.\n"
+"'energy' is per site (a site is a place where more than one atom type can lie)\n"
+"'weight' is the weight of this structure in the fit.\n"
+"'index' is the name of the directory associated with this structure.\n"
+"\n"
+"predstr.out\n"
+"Contains the predicted energy (per site) of all structures maps has in memory but\n"
+"whose true energy is unknown or has been flagged with error.\n"
+"Format: one structure per line, and each line has the following information:\n"
+"  concentration energy predicted_energy index status\n"
+"index is the structure number (or -1 if not written to disk yet).\n"
+"energy is the calculated energy (or 0 if unknown).\n"
+"status is either b for busy (being calculated), e for error or u for unknown\n"
+"(not yet calculated). A g is appended to status if that structure is predicted to be\n"
+"a ground state. To list all predicted ground states, type\n"
+"grep 'g' predstr.out\n"
+"\n"
+"gs.out\n"
+"Lists the ground state energies, one structure per line and each line\n"
+"has the following information:\n"
+"  concentration energy fitted_energy index\n"
+"\n"
+"gs_str.out\n"
+"Lists the ground state structures, in the same format as the n/str.out files\n"
+"(see below). Each structure is terminated by the word 'end' on a line by itself,\n"
+"followed by a blank line.\n"
+"\n"
+"eci.out\n"
+"Lists the eci. (They have already been divided by multiplicity.)\n"
+"The corresponding clusters are in clusters.out\n"
+"\n"
+"clusters.out\n"
+"For each cluster, the first line is the multiplicity, the second line is the\n"
+"cluster diameter, and the third line is the number of points in the cluster.\n"
+"The remaining lines are the coordinates of the points in the cluster\n"
+"(in the coordinate system specified in the input file defining the lattice).\n"
+"A blank line separates each cluster.\n"
+"\n"
+"n/str.out\n"
+"Same format as the lattice file, except that\n"
+"-The coordinate system is always written as 3x3 matrix\n"
+"-Only one atom is listed for each site.\n"
+"\n"
+"ref_energy.out\n"
+"Reference energies used to calculate formation energies.\n"
+"(Usually: energy of the pure end members OR values given in\n"
+"ref_energy.in if provided.)\n"
+"\n"
+"-> Communication protocol between maps and the script driving the\n"
+"   energy method code (e.g. ab initio code)\n"
+"   (Only those who want to customize the code need to read this section.\n"
+"   The scripts described in this section are provided with the atat\n"
+"   distribution in the glue/ subdirectory.)\n"
+"\n"
+"Unless otherwise specified all files mentioned reside in the directory where\n"
+"maps was started. All paths are relative to the startup directory.\n"
+"\n"
+"+The script should first wait for computer time to be available before creating\n"
+" a file called 'ready'.\n"
+"-Upon detecting that the 'ready' file has been created,\n"
+" maps responds by creating a subdirectory 'n' (where 'n' is a number) and a file\n"
+" 'n/str.out' containing a description of a structure whose energy needs to be\n"
+" calculated.\n"
+"-maps creates a file called 'n/wait' to distinguish this directory\n"
+" from other ones created earlier.\n"
+"-maps deletes the 'ready' file.\n"
+"+Upon detecting that the 'ready' file has disappeared,\n"
+" the script should now look for the 'n/wait' file, start the calculations\n"
+" in the directory 'n' and delete file 'n/wait'.\n"
+"+If anything goes wrong in the calculations, the script should create a file\n"
+" 'n/error'.\n"
+"+When the calculations terminate successfully, the energy per unit cell of the structure\n"
+" should be copied to the file 'n/energy'.\n"
+" (NOTE: use energy per unit cell of the structure NOT per unit cell of the lattice).\n"
+"-maps continuously scans all the subdirectories 'n' for 'n/energy' or 'n/error'\n"
+" files and updates the cluster expansion accordingly.\n"
+"-maps updates the cluster expansion whenever a file called 'refresh' is created\n"
+" (maps then deletes it).\n"
+"-maps terminates when a 'stop' file is created.\n"
+"\n"
+"Note that the script can ask maps to create new structure directories even before\n"
+"the energy of the current structure has been found.\n"
+"Note that human intervention is allowed: an 'n/error' file can be\n"
+"manually created if an error is later found in a run.\n"
+"Users can also manually step up all runs if they wish so, as long\n"
+"as they follow the protocol.\n"
+"\n"
+"Example of script\n"
+"(portions in /* */ have to be filled in with the appropriate code):\n"
+"\n"
+"#!/bin/csh\n"
+"\n"
+"while (! -e stop)\n"
+"  /* check machine load here */\n"
+"  if ( /* load low enough */ ) then\n"
+"    touch ready\n"
+"    while (-e ready)\n"
+"      sleep 30\n"
+"    end\n"
+"    cd `ls */wait | sed 's+/.*++g' | head -1`\n"
+"    rm -f wait\n"
+"    /* convert str.out to the native format of ab initio code */\n"
+"    /* in background: run code and create either energy file or error file */\n"
+"    cd ..\n"
+"  endif\n"
+"  sleep 180\n"
+"end\n"
+"\n"
+"-> Using maps with vasp\n"
+"\n"
+"The script runstruct_vasp, when run from within directory 'n',\n"
+"1) converts 'vasp.wrap' and 'n/str.out' into all the necessary files to run vasp,\n"
+"2) runs vasp\n"
+"3) extract all the information from the output files and writes in a format\n"
+"   readable by maps.\n"
+"\n"
+"An example of vasp.wrap is:\n"
+"[INCAR]\n"
+"PREC = high\n"
+"ISMEAR = -1\n"
+"SIGMA = 0.1\n"
+"NSW=41\n"
+"IBRION = 2\n"
+"ISIF = 3\n"
+"KPPRA = 1000\n"
+"DOSTATIC\n"
+"\n"
+"See ezvasp documentation for more information.\n"
+"\n"
+"-> Importing structures into maps\n"
+"\n"
+"MAPS continuously scans all the first-level subdirectories containing\n"
+"a file called str.out and tries to map them onto superstructures of the\n"
+"lattice provided. This lets you 'import' structures from another source\n"
+"into MAPS. A word of caution: the imported structures must be\n"
+"unrelaxed and no effort is made to rotate or scale them in order to\n"
+"match the lattice (aside from space group symmetry operations).\n"
+;
diff --git a/src/mapshelp.hlp b/src/mapshelp.hlp
new file mode 100755
index 0000000..d0cfd83
--- /dev/null
+++ b/src/mapshelp.hlp
@@ -0,0 +1,247 @@
+-> What does this program do?
+
+It gradually constructs a increasingly more accurate cluster expansion.
+A user-provided script running concurrently is responsible for notifying
+maps when computer time is available. maps creates files describing
+structures whose energy should be calculated. The user-provided script
+sets up the runs needed to calculate the energy of these structures.
+As maps becomes aware of more and more structural energies, it gradually
+improves the precision of the cluster expansion, which is continously
+written to an output file.
+The code terminates when a stop file is created by typing, for instance,
+touch stop
+
+NOTE: Fully functional scripts are included with the package:
+pollmach and runstruct_vasp.
+For for more information type
+  pollmach
+  runstruct_vasp -h
+
+-> Format of the input file defining the lattice (specified by the -l option)
+
+First, the coordinate system a,b,c is specified, either as
+[a] [b] [c] [alpha] [beta] [gamma]
+or as:
+[ax] [ay] [az]
+[bx] [by] [bz]
+[cx] [cy] [cz]
+Then the lattice vectors u,v,w are listed, expressed in the coordinate system just defined:
+[ua] [ub] [uc]
+[va] [vb] [vc]
+[wa] [wb] [wc]
+Finally, atom positions and types are given, expressed in the same coordinate system
+as the lattice vectors:
+[atom1a] [atom1b] [atom1c] [atom1types]
+[atom2a] [atom2b] [atom2c] [atom2types]
+etc.
+
+-The atom type is a comma-separated list of the atomic
+ symbols of the atoms that can sit the lattice site.
+-The first symbol listed is assigned a spin of -1 and the second, a spin of 1.
+-When only one symbol is listed, this site is ignored for the purpose
+ of calculating correlations, but not for determining symmetry.
+
+Examples:
+
+The fcc lattice of the Cu-Au system:
+3.8 3.8 3.8 90 90 90
+0   0.5 0.5
+0.5 0   0.5
+0.5 0.5 0
+0 0 0 Cu,Au
+
+A lattice for the Li_x Co_y Al_(1-y) O_2 system:
+ 0.707 0.707 6.928 90 90 120
+ 0.3333  0.6667 0.3333
+-0.6667 -0.3333 0.3333
+ 0.3333 -0.3333 0.3333
+ 0       0      0       Li,Vac
+ 0.3333  0.6667 0.0833  O
+ 0.6667  0.3333 0.1667  Co,Al
+ 0       0      0.25    O
+Running the above example requires the multicomponent version of maps,
+called mmaps.
+
+Optional input file: ref_energy.in
+
+  Contains the reference energy (per site) to be subtracted to get formation energies.
+  The first line is the c=0 energy, the second line is the c=1 energy.
+  If this file is omitted, the energies of leftmost and rightmost structures
+  (on the concentration axis) are taken.
+
+Optional input file: nbclusters.in
+  Allows the user to manually select which clusters to include in the fit.
+  This file should contains:
+    number of pairs to include
+    number of triplets to include
+    etc.
+  This file can be changed while maps is running. However, you must type
+   touch refresh
+  to tell maps to reread it.
+
+-> Output files
+
+maps.log
+Contains possible warnings:
+  'Not enough known energies to fit CE'
+  'True ground states not = fitted ground states'
+  'New ground states predicted, see predstr.out'
+
+These warning should disappear as more structural energies become available
+and the following messages should be displayed:
+  'Among structures of known energy, true and predicted ground states agree.'
+  'No other ground states of xx atoms/unit cell or less exist.'
+
+This file also gives the crossvalidation score of the current fit
+(before the weighting is turned on in order to get the correct ground states).
+
+fit.out
+Contains the results of the fit, one structure per line and each line
+has the following information:
+  concentration energy fitted_energy (energy-fitted_energy) weight index
+'concentration' lies between 0 and 1.
+'energy' is per site (a site is a place where more than one atom type can lie)
+'weight' is the weight of this structure in the fit.
+'index' is the name of the directory associated with this structure.
+
+predstr.out
+Contains the predicted energy (per site) of all structures maps has in memory but
+whose true energy is unknown or has been flagged with error.
+Format: one structure per line, and each line has the following information:
+  concentration energy predicted_energy index status
+index is the structure number (or -1 if not written to disk yet).
+energy is the calculated energy (or 0 if unknown).
+status is either
+   b for busy (being calculated),
+   e for error,
+   u for unknown (not yet calculated) or
+   g if that structure is predicted to be a ground state (g can be combined with the above).
+To list all predicted ground states, type
+grep 'g' predstr.out
+
+gs.out
+Lists the ground state energies, one structure per line and each line
+has the following information:
+  concentration energy fitted_energy index
+
+gs_str.out
+Lists the ground state structures, in the same format as the n/str.out files
+(see below). Each structure is terminated by the word 'end' on a line by itself,
+followed by a blank line.
+
+eci.out
+Lists the eci. (They have already been divided by multiplicity.)
+The corresponding clusters are in clusters.out
+
+clusters.out
+For each cluster, the first line is the multiplicity, the second line is the
+cluster diameter, and the third line is the number of points in the cluster.
+The remaining lines are the coordinates of the points in the cluster
+(in the coordinate system specified in the input file defining the lattice).
+A blank line separates each cluster.
+
+n/str.out
+Same format as the lattice file, except that
+-The coordinate system is always written as 3x3 matrix
+-Only one atom is listed for each site.
+
+ref_energy.out
+Reference energies used to calculate formation energies.
+(Usually: energy of the pure end members OR values given in
+ref_energy.in if provided.)
+
+The standard output reports the current progress of the calculations.
+During the fit of the cluster expansion, each line of numbers displayed has the following meaning:
+1) The current number of point, pair, triplet, etc. clusters
+2) An indicator of whether the predicted ground states agree with the true ones (1) or not (0)
+3) The CV score.
+
+-> Communication protocol between maps and the script driving the
+   energy method code (e.g. ab initio code)
+   (Only those who want to customize the code need to read this section.
+   The scripts described in this section are provided with the atat
+   distribution in the glue/ subdirectory.)
+
+Unless otherwise specified all files mentioned reside in the directory where
+maps was started. All paths are relative to the startup directory.
+
++The script should first wait for computer time to be available before creating
+ a file called 'ready'.
+-Upon detecting that the 'ready' file has been created,
+ maps responds by creating a subdirectory 'n' (where 'n' is a number) and a file
+ 'n/str.out' containing a description of a structure whose energy needs to be
+ calculated.
+-maps creates a file called 'n/wait' to distinguish this directory
+ from other ones created earlier.
+-maps deletes the 'ready' file.
++Upon detecting that the 'ready' file has disappeared,
+ the script should now look for the 'n/wait' file, start the calculations
+ in the directory 'n' and delete file 'n/wait'.
++If anything goes wrong in the calculations, the script should create a file
+ 'n/error'.
++When the calculations terminate successfully, the energy per unit cell of the structure
+ should be copied to the file 'n/energy'.
+ (NOTE: use energy per unit cell of the structure NOT per unit cell of the lattice).
+-maps continuously scans all the subdirectories 'n' for 'n/energy' or 'n/error'
+ files and updates the cluster expansion accordingly.
+-maps updates the cluster expansion whenever a file called 'refresh' is created
+ (maps then deletes it).
+-maps terminates when a 'stop' file is created.
+
+Note that the script can ask maps to create new structure directories even before
+the energy of the current structure has been found.
+Note that human intervention is allowed: an 'n/error' file can be
+manually created if an error is later found in a run.
+Users can also manually step up all runs if they wish so, as long
+as they follow the protocol.
+
+Example of script
+(portions in /* */ have to be filled in with the appropriate code):
+
+#!/bin/csh
+
+while (! -e stop)
+  /* check machine load here */
+  if ( /* load low enough */ ) then
+    touch ready
+    while (-e ready)
+      sleep 30
+    end
+    cd `ls */wait | sed 's+/.*++g' | head -1`
+    rm -f wait
+    /* convert str.out to the native format of ab initio code */
+    /* in background: run code and create either energy file or error file */
+    cd ..
+  endif
+  sleep 180
+end
+
+-> Using maps with vasp
+
+The script runstruct_vasp, when run from within directory 'n',
+1) converts 'vasp.wrap' and 'n/str.out' into all the necessary files to run vasp,
+2) runs vasp
+3) extract all the information from the output files and writes in a format
+   readable by maps.
+
+An example of vasp.wrap is:
+[INCAR]
+PREC = high
+ISMEAR = -1
+SIGMA = 0.1
+NSW=41
+IBRION = 2
+ISIF = 3
+KPPRA = 1000
+DOSTATIC
+
+See ezvasp documentation for more information.
+
+-> Importing structures into maps
+
+MAPS continuously scans all the first-level subdirectories containing
+a file called str.out and tries to map them onto superstructures of the
+lattice provided. This lets you 'import' structures from another source
+into MAPS. A word of caution: the imported structures must be
+unrelaxed and no effort is made to rotate or scale them in order to
+match the lattice (aside from space group symmetry operations).
diff --git a/src/mapsrep b/src/mapsrep
new file mode 100755
index 0000000..0bf6562
--- /dev/null
+++ b/src/mapsrep
@@ -0,0 +1,94 @@
+#!/bin/csh
+if ( "x$1" == "x-h" ) then
+  echo Display the output of maps in graphical form.
+  echo "Syntax: mapsrep [-e]"
+  echo the optional switch -e tells the code to plot structures flagged with error too.
+  echo Thanks to Ruoshi Sun and Mike Widom for updating the script for recent versions of gnuplot.
+  exit
+endif
+if ( "x$1" == "x-e" ) then
+  grep e predstr.out | grep -v b >! error.out
+else
+  echo -n "" >! error.out
+endif
+cat maps.log
+getclus -e | grep -v '^0' | grep -v '^1' >! clusinfo.out
+#grep "^2" clusinfo.out >! eci2.out
+#grep "^3" clusinfo.out >! eci3.out
+#grep "^4" clusinfo.out >! eci4.out
+grep g predstr.out >! newgs.out
+cat - >! mapsrep.gnu << END
+set xlabel "concentration"
+set ylabel "energy"
+set title "Fitted Energies"
+END
+if ( `cat newgs.out | wc -l` == 0 ) then
+  cat - >> mapsrep.gnu <<END
+plot [0:1] \
+'predstr.out' u 1:3 t "predicted" w p pt 2, \
+'fit.out' u 1:3 t  "known str" w p pt 1, \
+'gs.out' u 1:3 t "known gs" w linesp lt 3
+END
+else
+  cat - >> mapsrep.gnu <<END
+plot [0:1] \
+'predstr.out' u 1:3 t "predicted" w p pt 2, \
+'fit.out' u 1:3 t  "known str" w p pt 1, \
+'gs.out' u 1:3 t "known gs" w linesp lt 3, \
+'newgs.out' u 1:3 t "predicted gs" w p pt 4
+END
+endif
+cat - >> mapsrep.gnu <<END
+pause -1
+set title "Calculated Energies"
+END
+if ( `cat error.out | wc -l` == 0 ) then
+cat - >> mapsrep.gnu <<END
+plot [0:1] \
+'fit.out' u 1:2 t  "known str" w p pt 5, \
+'gs.out' u 1:2 t "known gs" w linesp lt 6
+END
+else
+cat - >> mapsrep.gnu <<END
+plot [0:1] \
+'fit.out' u 1:2 t  "known str" w p pt 5, \
+'gs.out' u 1:2 t "known gs" w linesp lt 6, \
+'error.out' u 1:2 t "error" w p pt 7
+END
+endif
+
+cat - >> mapsrep.gnu <<END
+pause -1
+set title "Calculated and Fitted Energies"
+plot [0:1] \
+'fit.out' u 1:2 t  "calculated" w p pt 5, \
+'fit.out' u 1:3 t  "fitted" w p pt 1 
+pause -1
+set xlabel "diameter"
+set ylabel "energy"
+set title "ECI vs cluster diameter"
+set nokey
+set xzeroaxis
+set xtics ("pair" 0,"5" 5,"10" 10,"15" 15, "trip" 20,"5" 25,"10" 30,"15" 35, "quad" 40,"5" 45,"10" 50,"15" 55)
+plot [-5:60] 'clusinfo.out' u ((\$1-2)*20.+\$2):(\$4)
+pause -1
+set title "Residuals of the fit (same order as in fit.out)"
+set xtics autofreq
+set ylabel "energy"
+set xlabel "line number in fit.out"
+plot 'fit.out' u 4
+pause -1
+set title "Fitted vs Calculated Energies"
+set ylabel "predicted energy"
+set xlabel "actual energy"
+set nokey
+plot \
+'fit.out' u 2:3 w p pt 1,x
+pause -1
+END
+gnuplot mapsrep.gnu
+if ( $status == 1 ) then
+  echo Error running gnuplot or ...
+  echo You do not have gnuplot installed.
+  echo You can download gnuplot from "http://www.gnuplot.info/"
+endif
diff --git a/src/mapsrepold b/src/mapsrepold
new file mode 100755
index 0000000..ceeb02f
--- /dev/null
+++ b/src/mapsrepold
@@ -0,0 +1,93 @@
+#!/bin/csh
+if ( "x$1" == "x-h" ) then
+  echo Display the output of maps in graphical form.
+  echo "Syntax: mapsrep [-e]"
+  echo the optional switch -e tells the code to plot structures flagged with error too.
+  exit
+endif
+if ( "x$1" == "x-e" ) then
+  grep e predstr.out | grep -v b >! error.out
+else
+  echo -n "" >! error.out
+endif
+cat maps.log
+getclus -e | grep -v '^0' | grep -v '^1' >! clusinfo.out
+#grep "^2" clusinfo.out >! eci2.out
+#grep "^3" clusinfo.out >! eci3.out
+#grep "^4" clusinfo.out >! eci4.out
+grep g predstr.out >! newgs.out
+cat - >! mapsrep.gnu << END
+set xlabel "concentration"
+set ylabel "energy"
+set title "Fitted Energies"
+END
+if ( `cat newgs.out | wc -l` == 0 ) then
+  cat - >> mapsrep.gnu <<END
+plot [0:1] \
+'predstr.out' u 1:3 t "predicted" w p 2, \
+'fit.out' u 1:3 t  "known str" w p 1, \
+'gs.out' u 1:3 t "known gs" w linesp 3
+END
+else
+  cat - >> mapsrep.gnu <<END
+plot [0:1] \
+'predstr.out' u 1:3 t "predicted" w p 2, \
+'fit.out' u 1:3 t  "known str" w p 1, \
+'gs.out' u 1:3 t "known gs" w linesp 3, \
+'newgs.out' u 1:3 t "predicted gs" w p 4
+END
+endif
+cat - >> mapsrep.gnu <<END
+pause -1
+set title "Calculated Energies"
+END
+if ( `cat error.out | wc -l` == 0 ) then
+cat - >> mapsrep.gnu <<END
+plot [0:1] \
+'fit.out' u 1:2 t  "known str" w p 5, \
+'gs.out' u 1:2 t "known gs" w linesp 6
+END
+else
+cat - >> mapsrep.gnu <<END
+plot [0:1] \
+'fit.out' u 1:2 t  "known str" w p 5, \
+'gs.out' u 1:2 t "known gs" w linesp 6, \
+'error.out' u 1:2 t "error" w p 7
+END
+endif
+
+cat - >> mapsrep.gnu <<END
+pause -1
+set title "Calculated and Fitted Energies"
+plot [0:1] \
+'fit.out' u 1:2 t  "calculated" w p 5, \
+'fit.out' u 1:3 t  "fitted" w p 1 
+pause -1
+set xlabel "diameter"
+set ylabel "energy"
+set title "ECI vs cluster diameter"
+set nokey
+set xzeroaxis
+set xtics ("pair" 0,"5" 5,"10" 10,"15" 15, "trip" 20,"5" 25,"10" 30,"15" 35, "quad" 40,"5" 45,"10" 50,"15" 55)
+plot [-5:60] 'clusinfo.out' u ((\$1-2)*20.+\$2):(\$4)
+pause -1
+set title "Residuals of the fit (same order as in fit.out)"
+set xtics autofreq
+set ylabel "energy"
+set xlabel "line number in fit.out"
+plot 'fit.out' u 4
+pause -1
+set title "Fitted vs Calculated Energies"
+set ylabel "predicted energy"
+set xlabel "actual energy"
+set nokey
+plot \
+'fit.out' u 2:3 w p 1,x
+pause -1
+END
+gnuplot mapsrep.gnu
+if ( $status == 1 ) then
+  echo Error running gnuplot or ...
+  echo You do not have gnuplot installed.
+  echo You can download gnuplot from "http://www.gnuplot.info/"
+endif
diff --git a/src/mcdroplast b/src/mcdroplast
new file mode 100755
index 0000000..c34b85a
--- /dev/null
+++ b/src/mcdroplast
@@ -0,0 +1,9 @@
+#!/bin/csh
+if ( x$1 == "x-h" ) then
+  echo This script reads the output file of a mc run and deletes
+  echo the last data point of each inner loop.
+  echo \(The point after a phase transition occured.\)
+  echo Same effect as the -dl option of emc2.
+  exit
+endif
+awk 'BEGIN {ig=1;} {if ($0=="") {print ""; ig=1;} else {if (ig==0) {print l;} l=$0; ig=0}}'
diff --git a/src/mclib.c++ b/src/mclib.c++
new file mode 100644
index 0000000..32e4f21
--- /dev/null
+++ b/src/mclib.c++
@@ -0,0 +1,865 @@
+#include "mclib.h"
+
+typedef int *pint;
+typedef int **ppint;
+typedef Real *pReal;
+typedef Complex *pComplex;
+
+MonteCarlo::MonteCarlo(const Structure &_lattice, const iVector3d &_supercell, const SpaceGroup &space_group,
+             const LinkedList<Cluster> &cluster_list):
+               lattice(_lattice), supercell(_supercell), cur_rho() {
+    Real max_clus_len=0.;
+    {
+      LinkedListIterator<Cluster> c(cluster_list);
+      for ( ; c; c++) {
+        Real l=get_cluster_length(*c);
+        if (l>max_clus_len) max_clus_len=l;
+      }
+    }
+    margin=find_sphere_bounding_box(lattice.cell,max_clus_len);
+    iVector3d supercell_orig=supercell;
+    for (int mult=1; 1 ; mult++) {
+      supercell=mult*supercell_orig;
+      int i;
+      for (i=0; i<3; i++) {
+        if (supercell(i) < margin(i)) break;
+      }
+      if (i==3) break;
+    }
+    total_box=supercell+2*margin;
+    int spin_total_size=total_box(0)*total_box(1)*total_box(2)*lattice.atom_pos.get_size();
+    spin=new SPIN_TYPE[spin_total_size];
+    for (int i=0; i<spin_total_size; i++) {
+      spin[i]=0;
+    }
+    cur_energy=0;
+    int spin_size=supercell(0)*supercell(1)*supercell(2)*lattice.atom_pos.get_size();
+    spin_changed=new SPIN_TYPE[spin_size];
+    for (int i=0; i<spin_size; i++) {
+      spin_changed[i]=0;
+    }
+    cur_disorder_param=0.;
+    cur_conc=0.;
+
+    rspin_size=(Real)spin_size;
+
+    site_in_cell=lattice.atom_pos.get_size();
+    nb_clusters=new int[site_in_cell];
+    nb_x_clusters=new int[site_in_cell];
+    cluster_size=new pint[site_in_cell];
+    site_offset=new ppint[site_in_cell];
+    eci=new pReal[site_in_cell];
+    which_cluster=new pint[site_in_cell];
+    total_clusters=cluster_list.get_size();
+    cur_rho.resize(total_clusters);
+    zero_array(&cur_rho);
+    pcur_rho=cur_rho.get_buf();
+    rcluster_mult_per_atom=new Real[total_clusters];
+    {
+      LinkedListIterator<Cluster> c(cluster_list);
+      for (int i=0; c; c++,i++) {
+	rcluster_mult_per_atom[i]=calc_multiplicity(*c,lattice.cell,space_group.point_op,space_group.trans)/(Real)lattice.atom_pos.get_size();
+      }
+    }
+
+    E_ref=0.;
+    which_is_empty=-1;
+    rMatrix3d inv_cell=!lattice.cell;
+    for (int s=0; s<lattice.atom_pos.get_size(); s++) {
+      LinkedList<Cluster> long_cluster_list;
+      LinkedList<int> long_cluster_i_list;
+      LinkedListIterator<Cluster> c(cluster_list);
+      int cluster_index=0;
+      
+      for ( ; c; c++,cluster_index++) {
+	if (c->get_size()==0) {which_is_empty=cluster_index;}
+        else {
+            Array<Cluster> clusters;
+            find_equivalent_clusters(&clusters, *c,space_group.cell,space_group.point_op,space_group.trans);
+            for (int ec=0; ec<clusters.get_size(); ec++) {
+	      for (int center_atom=0; center_atom<clusters(ec).get_size(); center_atom++) {
+		rVector3d lat_shift=lattice.atom_pos(s)-clusters(ec)(center_atom);
+		if (is_int(inv_cell*lat_shift)) {
+                  Cluster *to_add=new Cluster(clusters(ec).get_size()-1);
+                  int j=0;
+                  for (int i=0; i<clusters(ec).get_size(); i++) {
+                    if (i!=center_atom) {
+                      (*to_add)(j)=clusters(ec)(i)+lat_shift;
+                      j=j+1;
+                    }
+                  }
+                  long_cluster_list << to_add;
+                  long_cluster_i_list << new int(cluster_index);
+                }
+              }
+            }
+        }
+      }
+      nb_x_clusters[s]=long_cluster_list.get_size();
+      cluster_size[s]=new int[nb_x_clusters[s]];
+      eci[s]=new Real[nb_x_clusters[s]];
+      which_cluster[s]=new int[nb_x_clusters[s]];
+      site_offset[s]=new pint[nb_x_clusters[s]];
+      c.init(long_cluster_list);
+      LinkedListIterator<int> c_i(long_cluster_i_list);
+      for (int ic=0; ic<nb_x_clusters[s]; ic++, c++, c_i++) {
+        cluster_size[s][ic]=c->get_size();
+	nb_clusters[s]=ic+1;
+	eci[s][ic]=0.;
+        which_cluster[s][ic]=*c_i;
+        site_offset[s][ic]=new int[c->get_size()];
+        for (int j=0; j<c->get_size(); j++) {
+          int offset_in_cell=which_atom(lattice.atom_pos,(*c)(j),inv_cell);
+          iVector3d offset_cell=to_int(inv_cell*((*c)(j)-lattice.atom_pos(offset_in_cell)));
+          site_offset[s][ic][j]=((offset_cell(0)*total_box(1) + offset_cell(1))*total_box(2) + offset_cell(2))*site_in_cell + offset_in_cell - s;
+        }
+      }
+    }
+    mu=0.;
+  }
+
+MonteCarlo::~MonteCarlo(void) {
+  //to write: delete all dynamically allocated arrays;
+}
+
+void MonteCarlo::set_eci(const Array<Real> &new_eci) {
+  if (which_is_empty>=0) {
+    E_ref=new_eci(which_is_empty)/lattice.atom_pos.get_size();
+  } else {
+    E_ref=0.;
+  }
+  for (int s=0; s<site_in_cell; s++) {
+    for (int c=0; c<nb_clusters[s]; c++) {
+      eci[s][c]=new_eci(which_cluster[s][c]);
+    }
+  }
+  calc_from_scratch();
+}
+
+void MonteCarlo::init_random(Real concentration) {
+    Real c=(1+concentration)/2.0;
+    iMatrix3d msupercell;
+    msupercell.diag(supercell);
+    BoundingBox<int,3> bb(iVector3d(0,0,0),total_box-iVector3d(1,1,1));
+    MultiDimIterator<iVector3d> cell(supercell);
+    for ( ; cell; cell++) {
+      for (int offset_in_cell=0; offset_in_cell<site_in_cell; offset_in_cell++) {
+        int the_spin=( uniform01()<c ? +1 : -1 );
+        MultiDimIterator<iVector3d> image(iVector3d(-1,-1,-1),iVector3d(1,1,1));
+        for ( ; image; image++) {
+          iVector3d image_offset_cell=(iVector3d &)cell+msupercell*(iVector3d &)image+margin;
+          if (bb.is_in(image_offset_cell)) {
+            int offset=((image_offset_cell(0)*total_box(1) + image_offset_cell(1))*total_box(2) + image_offset_cell(2))*site_in_cell + offset_in_cell;
+            spin[offset]=the_spin;
+          }
+        }
+      }
+    }
+    int spin_size=supercell(0)*supercell(1)*supercell(2)*site_in_cell;
+    for (int i=0; i<spin_size; i++) {
+      spin_changed[i]=0;
+    }
+    calc_from_scratch();
+    extension_calc_from_scratch();
+  }
+
+void MonteCarlo::init_structure(const Structure &str) {
+  if (str.atom_type(0)==0) {init_random(0);}
+  else {
+    Structure super;
+    iMatrix3d msupercell;
+    msupercell.diag(supercell);
+    super.cell=lattice.cell*to_real(msupercell);
+    find_all_atom_in_supercell(&super.atom_pos,&super.atom_type, str.atom_pos, str.atom_type, str.cell, super.cell);
+    rMatrix3d inv_cell=!lattice.cell;
+    BoundingBox<int,3> bb(iVector3d(0,0,0),total_box-iVector3d(1,1,1));
+    for (int i=0; i<super.atom_pos.get_size(); i++) {
+      int offset_in_cell=which_atom(lattice.atom_pos,super.atom_pos(i),inv_cell);
+      iVector3d offset_cell=to_int(inv_cell*(super.atom_pos(i)-lattice.atom_pos(offset_in_cell)));
+      MultiDimIterator<iVector3d> image(iVector3d(-1,-1,-1),iVector3d(1,1,1));
+      for ( ; image; image++) {
+        iVector3d image_offset_cell=offset_cell+msupercell*(iVector3d &)image+margin;
+        if (bb.is_in(image_offset_cell)) {
+          int offset=((image_offset_cell(0)*total_box(1) + image_offset_cell(1))*total_box(2) + image_offset_cell(2))*site_in_cell + offset_in_cell;
+          spin[offset]=(SPIN_TYPE)(super.atom_type(i));
+        }
+      }
+    }
+    int spin_size=supercell(0)*supercell(1)*supercell(2)*site_in_cell;
+    for (int i=0; i<spin_size; i++) {
+      spin_changed[i]=0;
+    }
+    for (int i=0; i<spin_size; i++) {
+      if (spin[i]==0) ERRORQUIT("Missing sites in user-specified initial configuration (-is option)");
+    }
+    calc_from_scratch();
+    extension_calc_from_scratch();
+  }
+}
+
+void MonteCarlo::set_concentration(Real concentration) {
+    int nbspin=(int)(rspin_size*(concentration-get_cur_concentration())/2);
+    int toflip=(nbspin>0 ? -1 : 1);
+    nbspin=abs(nbspin);
+    int cell[3],mcell[3],mcellscan[3],incell,offset;
+    
+    for (int s=0; s<nbspin; s++) {
+      do {
+	for (int i=0; i<3; i++) {
+	  cell[i]=random(supercell(i));
+	  mcell[i]=cell[i]+margin(i);
+	}
+	incell=random(site_in_cell);
+	offset=((mcell[0]*total_box(1) + mcell[1])*total_box(2) + mcell[2])*site_in_cell + incell;
+      } while (spin[offset]!=toflip);
+      for (int i=0; i<3; i++) {
+        if (mcell[i]>=supercell(i)) {mcell[i]-=supercell(i);}
+      }
+      for (mcellscan[0]=mcell[0]; mcellscan[0]<total_box(0); mcellscan[0]+=supercell(0)) {
+        for (mcellscan[1]=mcell[1]; mcellscan[1]<total_box(1); mcellscan[1]+=supercell(1)) {
+          for (mcellscan[2]=mcell[2]; mcellscan[2]<total_box(2); mcellscan[2]+=supercell(2)) {
+            spin[((mcellscan[0]*total_box(1) + mcellscan[1])*total_box(2) + mcellscan[2])*site_in_cell + incell]*=-1;
+          }
+        }
+      }
+      offset=((cell[0]*supercell(1) + cell[1])*supercell(2) + cell[2])*site_in_cell + incell;
+      spin_changed[offset]^=1;
+    }
+    calc_from_scratch();
+    extension_calc_from_scratch();
+}
+
+void MonteCarlo::calc_from_scratch(void) {
+    cur_conc=0.;
+    cur_disorder_param=0.;
+    cur_energy=0;
+    for (int i=0; i<total_clusters; i++) {cur_rho(i)=0.;}
+    MultiDimIterator<iVector3d> cur_cell(supercell);
+    for ( ; cur_cell; cur_cell++) {
+      iVector3d m_cur_cell=(iVector3d &)cur_cell+margin;
+      for (int s=0; s<site_in_cell; s++) {
+        int moffset=((m_cur_cell(0)*total_box(1) + m_cur_cell(1))*total_box(2) + m_cur_cell(2))*site_in_cell + s;
+        cur_conc+=(Real)spin[moffset];
+        iVector3d cell=cur_cell;
+        int offset=((cell(0)*supercell(1) + cell(1))*supercell(2) + cell(2))*site_in_cell + s;
+        cur_disorder_param+=(Real)spin_changed[offset];
+        for (int c=0; c<nb_clusters[s]; c++) {
+          int rho=spin[moffset];
+          for (int i=0; i<cluster_size[s][c]; i++) {
+            rho*=spin[moffset+site_offset[s][c][i]];
+          }
+	  Real rrho=(Real)rho/(Real)(cluster_size[s][c]+1);
+          cur_energy+=rrho*eci[s][c];
+	  pcur_rho[which_cluster[s][c]]+=rrho/rcluster_mult_per_atom[which_cluster[s][c]];
+        }
+      }
+    }
+    cur_conc/=rspin_size;
+    cur_disorder_param/=rspin_size;
+    cur_energy/=rspin_size;
+    product(&cur_rho,cur_rho,1./rspin_size);
+    if (which_is_empty>=0) {cur_rho(which_is_empty)=1.;}
+    cur_energy-=mu*cur_conc;
+  }
+
+void MonteCarlo::init_run(Real _T, Real _mu) {
+    T=_T;
+    cur_energy-=(_mu-mu)*cur_conc;
+    mu=_mu;
+}
+
+void MonteCarlo::spin_flip(void) {
+    int i;
+    int cell[3],mcell[3],mcellscan[3],incell,offset;
+    Real denergy,d_recip_energy,dconc;
+    int cluster_count,site_count;
+    int **pcluster;
+    int *pwhich_cluster;
+    int *poffset,*psize;
+    Real *peci;
+    int rho;
+    int accept;
+    for (i=0; i<3; i++) {
+      cell[i]=random(supercell(i));
+      mcell[i]=cell[i]+margin(i);
+    }
+    incell=random(site_in_cell);
+    offset=((mcell[0]*total_box(1) + mcell[1])*total_box(2) + mcell[2])*site_in_cell + incell;
+    denergy=0.;
+    for (cluster_count=nb_clusters[incell], pcluster=site_offset[incell], psize=cluster_size[incell], peci=eci[incell]; cluster_count>0; cluster_count--, pcluster++, psize++, peci++) {
+      rho=spin[offset];
+      for (site_count=*psize, poffset=*pcluster; site_count>0; site_count--, poffset++) {
+        rho*=spin[offset+(*poffset)];
+      }
+      denergy+=-2.*(*peci)*(Real)rho;
+    }
+    dconc=-(Real)(2*spin[offset]);
+    denergy+=-mu*dconc;
+    d_recip_energy=extension_spin_flip_energy(cell,incell,-spin[offset]);
+    accept=0;
+    if (denergy+d_recip_energy<0) {
+      accept=1;
+    }
+    else {
+      if (uniform01()<exp(-(denergy+d_recip_energy)/T)) accept=1;
+    }
+    if (accept) {
+      cur_energy+=denergy/rspin_size;
+      cur_conc+=dconc/rspin_size;
+
+      for (cluster_count=nb_clusters[incell], pcluster=site_offset[incell], psize=cluster_size[incell], pwhich_cluster=which_cluster[incell]; cluster_count>0; cluster_count--, pcluster++, psize++, pwhich_cluster++) {
+	rho=spin[offset];
+	for (site_count=*psize, poffset=*pcluster; site_count>0; site_count--, poffset++) {
+	  rho*=spin[offset+(*poffset)];
+	}
+	pcur_rho[*pwhich_cluster]+=-2.*(Real)rho/rcluster_mult_per_atom[*pwhich_cluster]/rspin_size;
+      }
+
+      for (i=0; i<3; i++) {
+        if (mcell[i]>=supercell(i)) {mcell[i]-=supercell(i);}
+      }
+      for (mcellscan[0]=mcell[0]; mcellscan[0]<total_box(0); mcellscan[0]+=supercell(0)) {
+        for (mcellscan[1]=mcell[1]; mcellscan[1]<total_box(1); mcellscan[1]+=supercell(1)) {
+          for (mcellscan[2]=mcell[2]; mcellscan[2]<total_box(2); mcellscan[2]+=supercell(2)) {
+            spin[((mcellscan[0]*total_box(1) + mcellscan[1])*total_box(2) + mcellscan[2])*site_in_cell + incell]*=-1;
+          }
+        }
+      }
+      offset=((cell[0]*supercell(1) + cell[1])*supercell(2) + cell[2])*site_in_cell + incell;
+      cur_disorder_param+=(Real)(1-2*spin_changed[offset])/rspin_size;
+      spin_changed[offset]^=1;
+      extension_update_spin_flip(cell,incell,spin[offset],d_recip_energy);
+    }
+}
+
+void MonteCarlo::spin_double_flip(void) {
+    int i,f;
+    int array_cell[6],array_mcell[6],array_bmcell[6];
+    int *cell[2]={array_cell,array_cell+3};
+    int *mcell[2]={array_mcell,array_mcell+3};
+    int *bmcell[2]={array_bmcell,array_bmcell+3};
+    int mcellscan[3],incell[2],offset[2],nomoffset;
+    Real denergy,d_total_energy;
+    Real d_recip_energy[2];
+    int cluster_count,site_count;
+    int **pcluster;
+    int *pwhich_cluster;
+    int *poffset,*psize;
+    Real *peci;
+    int rho;
+    int accept;
+
+    offset[1]=0;
+    for (f=0; f<2; f++) {
+      do {
+        for (i=0; i<3; i++) {
+          cell[f][i]=random(supercell(i));
+          mcell[f][i]=cell[f][i]+margin(i);
+        }
+        incell[f]=random(site_in_cell);
+        offset[f]=((mcell[f][0]*total_box(1) + mcell[f][1])*total_box(2) + mcell[f][2])*site_in_cell + incell[f];
+      } while (f==1 && spin[offset[0]]==spin[offset[1]]);
+      for (i=0; i<3; i++) {
+	bmcell[f][i]=mcell[f][i];
+	if (bmcell[f][i]>=supercell(i)) {bmcell[f][i]-=supercell(i);}
+      }
+    }
+
+    denergy=0.;
+    for (f=0; f<2; f++) {
+      for (cluster_count=nb_clusters[incell[f]], pcluster=site_offset[incell[f]], psize=cluster_size[incell[f]], peci=eci[incell[f]]; cluster_count>0; cluster_count--, pcluster++, psize++, peci++) {
+        rho=spin[offset[f]];
+        for (site_count=*psize, poffset=*pcluster; site_count>0; site_count--, poffset++) {
+          rho*=spin[offset[f]+(*poffset)];
+        }
+        denergy+=-2.*(*peci)*(Real)rho;
+      }
+      d_recip_energy[f]=extension_spin_flip_energy(cell[f],incell[f],-spin[offset[f]]);
+      if (f==0) {
+        for (mcellscan[0]=bmcell[0][0]; mcellscan[0]<total_box(0); mcellscan[0]+=supercell(0)) {
+          for (mcellscan[1]=bmcell[0][1]; mcellscan[1]<total_box(1); mcellscan[1]+=supercell(1)) {
+            for (mcellscan[2]=bmcell[0][2]; mcellscan[2]<total_box(2); mcellscan[2]+=supercell(2)) {
+              spin[((mcellscan[0]*total_box(1) + mcellscan[1])*total_box(2) + mcellscan[2])*site_in_cell + incell[0]]*=-1;
+            }
+          }
+        }
+        extension_update_spin_flip(cell[0],incell[0],spin[offset[0]],d_recip_energy[f]);
+      }
+    }
+
+    d_total_energy=denergy+d_recip_energy[0]+d_recip_energy[1];
+    accept=0;
+    if (d_total_energy<0) {
+      accept=1;
+    }
+    else {
+      if (uniform01()<exp(-d_total_energy/T)) accept=1;
+    }
+ 
+    if (accept) {
+      for (f=0; f<2; f++) {
+        if (f==1) {
+          for (mcellscan[0]=bmcell[f][0]; mcellscan[0]<total_box(0); mcellscan[0]+=supercell(0)) {
+            for (mcellscan[1]=bmcell[f][1]; mcellscan[1]<total_box(1); mcellscan[1]+=supercell(1)) {
+              for (mcellscan[2]=bmcell[f][2]; mcellscan[2]<total_box(2); mcellscan[2]+=supercell(2)) {
+                spin[((mcellscan[0]*total_box(1) + mcellscan[1])*total_box(2) + mcellscan[2])*site_in_cell + incell[f]]*=-1;
+              }
+            }
+          }
+        }
+        for (cluster_count=nb_clusters[incell[f]], pcluster=site_offset[incell[f]], psize=cluster_size[incell[f]], pwhich_cluster=which_cluster[incell[f]]; cluster_count>0; cluster_count--, pcluster++, psize++, pwhich_cluster++) {
+          rho=-spin[offset[f]];
+          for (site_count=*psize, poffset=*pcluster; site_count>0; site_count--, poffset++) {
+	      rho*=spin[offset[f]+(*poffset)];
+          }
+	    pcur_rho[*pwhich_cluster]+=-2.*(Real)rho/rcluster_mult_per_atom[*pwhich_cluster]/rspin_size;
+        }
+        nomoffset=((cell[f][0]*supercell(1) + cell[f][1])*supercell(2) + cell[f][2])*site_in_cell + incell[f];
+        cur_disorder_param+=(Real)(1-2*spin_changed[nomoffset])/rspin_size;
+        spin_changed[nomoffset]^=1;
+      }
+      cur_energy+=denergy/rspin_size;
+      extension_update_spin_flip(cell[1],incell[1],spin[offset[1]],d_recip_energy[1]);
+    }
+    else {
+      for (mcellscan[0]=bmcell[0][0]; mcellscan[0]<total_box(0); mcellscan[0]+=supercell(0)) {
+        for (mcellscan[1]=bmcell[0][1]; mcellscan[1]<total_box(1); mcellscan[1]+=supercell(1)) {
+          for (mcellscan[2]=bmcell[0][2]; mcellscan[2]<total_box(2); mcellscan[2]+=supercell(2)) {
+            spin[((mcellscan[0]*total_box(1) + mcellscan[1])*total_box(2) + mcellscan[2])*site_in_cell + incell[0]]*=-1;
+          }
+        }
+      }
+      extension_undo_spin_flip();
+    }
+}
+
+void MonteCarlo::run(int mc_passes, int mode) {
+  int maxn=mc_passes*supercell(0)*supercell(1)*supercell(2)*site_in_cell;
+  if (mode==1) {
+    for (int n=0; n<maxn; n++) {
+      spin_flip();
+    }
+  }
+  else {
+    for (int n=0; n<maxn; n++) {
+      spin_double_flip();
+    }
+  }
+}
+
+void MonteCarlo::view(const Array<Arrayint> &labellookup, const Array<AutoString> &atom_label, ofstream &file, const rMatrix3d &axes) {
+  for (int i=0; i<3; i++) {
+    file << axes.get_column(i) << endl;
+  }
+  for (int i=0; i<3; i++) {
+    file << (!axes)*((Real)(supercell(i))*lattice.cell.get_column(i)) << endl;
+  }
+  rMatrix3d iaxes=!axes;
+  MultiDimIterator<iVector3d> cur_cell(supercell);
+  for ( ; cur_cell; cur_cell++) {
+    iVector3d m_cur_cell=(iVector3d &)cur_cell+margin;
+    for (int s=0; s<site_in_cell; s++) {
+      int moffset=((m_cur_cell(0)*total_box(1) + m_cur_cell(1))*total_box(2) + m_cur_cell(2))*site_in_cell + s;
+      file << iaxes*(lattice.cell*to_real(cur_cell)+lattice.atom_pos(s)) << " " << atom_label(labellookup(lattice.atom_type(s))((1+spin[moffset])/2)) << endl;
+    }
+  }
+}
+
+void run_mc_until_converged(MonteCarlo *pmc, int mode, Equilibrator *eq, Real prec, int which_elem) {
+  eq->init(prec,nb_value_accum+pmc->get_total_clusters(),which_elem);
+  Array<Real> data(nb_value_accum+pmc->get_total_clusters());
+  do {
+    pmc->run(1,mode);
+    data(0)=pmc->get_cur_energy();
+    data(1)=pmc->get_cur_concentration();
+    data(2)=1.-pmc->get_cur_disorder_param();
+    const Array<Real> &cur_corr=pmc->get_cur_corr();
+    for (int i=0; i<cur_corr.get_size(); i++) {data(nb_value_accum+i)=cur_corr(i);}
+  } while (eq->new_data(data));
+}
+
+void run_mc(MonteCarlo *pmc, int mode, int n_step, Accumulator *eq) {
+  Array<Real> data(nb_value_accum+pmc->get_total_clusters());
+  if (n_step==0) {
+    data(0)=pmc->get_cur_energy();
+    data(1)=pmc->get_cur_concentration();
+    data(2)=1.-pmc->get_cur_disorder_param();
+    const Array<Real> &cur_corr=pmc->get_cur_corr();
+    for (int i=0; i<cur_corr.get_size(); i++) {data(nb_value_accum+i)=cur_corr(i);}
+    eq->new_data(data);
+  }
+  else {
+    for (int n=0; n<n_step; n++) {
+      pmc->run(1,mode);
+      data(0)=pmc->get_cur_energy();
+      data(1)=pmc->get_cur_concentration();
+      data(2)=1.-pmc->get_cur_disorder_param();
+      const Array<Real> &cur_corr=pmc->get_cur_corr();
+      for (int i=0; i<cur_corr.get_size(); i++) {data(nb_value_accum+i)=cur_corr(i);}
+      eq->new_data(data);
+    }
+  }
+}
+
+void run_mc(MCOutputData *pmcdata, MonteCarlo *pmc, int mode, int n_step, Real prec, int which_elem ) {
+  pmcdata->T=pmc->get_T();
+  pmcdata->mu=pmc->get_mu();
+  GenericAccumulator *pgacc;
+  Accumulator acc;
+  Equilibrator eq;
+  if (prec==0.) {
+    run_mc(pmc,mode,n_step,&acc);
+    pgacc=&acc;
+    pmcdata->n_equil=0;
+    pmcdata->n_step=n_step;
+  }
+  else {
+    run_mc_until_converged(pmc,mode,&eq,prec,which_elem);
+    pgacc=&eq;
+    eq.get_step(&(pmcdata->n_equil),&(pmcdata->n_step));
+  }
+  const Array<Real> &mean=pgacc->get_mean();
+  const Array<Real> &var=pgacc->get_var();
+  pmcdata->E=mean(0);
+  pmcdata->x=mean(1);
+  pmcdata->lro=mean(2);
+  pmcdata->heatcap=var(0);
+  pmcdata->suscept=var(1);
+  pmcdata->corr.resize(pmc->get_total_clusters());
+  for (int i=0; i<pmcdata->corr.get_size(); i++) {
+    (pmcdata->corr)(i)=mean(nb_value_accum+i);
+  }
+  pmc->get_cluster_mult(&(pmcdata->mult));
+}
+
+Equilibrator::Equilibrator(void): cur_sum(), cur_sum2(), bin_sum(), bin_sum2(), good_val(), buf_val() {}
+
+Equilibrator::Equilibrator(Real _prec, int data_size, int _which_elem, int init_granularity, int nb_bin):
+  cur_sum(), cur_sum2(), bin_sum(), bin_sum2(), good_val(), buf_val() {
+  init(_prec,data_size,_which_elem,init_granularity,nb_bin);
+}
+
+void Equilibrator::init(Real _prec, int data_size, int _which_elem, int init_granularity, int nb_bin) {
+  prec=_prec;
+  which_elem=_which_elem;
+  if (nb_bin%2==1) ERRORQUIT("nb_bin must be even");
+  granularity=init_granularity;
+  cur_corr_len=granularity/2;
+  cur_bin=1;
+  cur_cnt=0;
+  cur_sum.resize(data_size);
+  cur_sum2.resize(data_size);
+  zero_array(&cur_sum);
+  zero_array(&cur_sum2);
+  bin_sum.resize(nb_bin+1);
+  bin_sum2.resize(nb_bin+1);
+  for (int i=0; i<bin_sum.get_size(); i++) {
+    bin_sum(i).resize(data_size);
+    bin_sum2(i).resize(data_size);
+    zero_array(&bin_sum(i));
+    zero_array(&bin_sum2(i));
+  }
+  buf_corr.resize(nb_bin+1);
+  buf_val.resize(granularity);
+}
+
+int Equilibrator::new_data(const Array<Real> &data) {
+  buf_val(cur_cnt)=data(which_elem);
+  sum(&cur_sum,cur_sum,data);
+  Array<Real> data2;
+  product_diag(&data2,data,data);
+  sum(&cur_sum2,cur_sum2,data2);
+  cur_cnt++;
+  if (cur_cnt==granularity) {
+    bin_sum(cur_bin)=cur_sum;
+    bin_sum2(cur_bin)=cur_sum2;
+    
+    Real corr;
+    Real last_corr=0.5;
+    int done=0;
+    while (!done) {
+      corr=0.;
+      for (int i=0; i<granularity-cur_corr_len; i++) {
+	corr+=buf_val(i)*buf_val(i+cur_corr_len);
+      }
+      corr/=(Real)(granularity-cur_corr_len);
+      corr-=sqr((bin_sum(cur_bin)(which_elem)-bin_sum(cur_bin-1)(which_elem))/(Real)granularity);
+      Real var=(bin_sum2(cur_bin)(which_elem)-bin_sum2(cur_bin-1)(which_elem))/(Real)granularity
+	-sqr((bin_sum(cur_bin)(which_elem)-bin_sum(cur_bin-1)(which_elem))/(Real)granularity);
+      if (var>0) {
+	corr/=var;
+      }
+      else {
+	corr=1.;
+      }
+      done=1;
+      if (corr<0.) corr=0.;
+      if (corr<0.25 && last_corr<=0.75 && cur_corr_len>=2) {cur_corr_len/=2; done=0;}
+      if (corr>0.75 && last_corr>=0.25 && cur_corr_len<granularity/4) {cur_corr_len*=2; done=0;}
+      last_corr=corr;
+    }
+    corr=pow(corr,1./(Real)cur_corr_len);
+    buf_corr(cur_bin)=corr;
+    
+    int b;
+    for (b=cur_bin/2; b>=1; b--) {
+      Real block1=(bin_sum(cur_bin  )(which_elem)-bin_sum(cur_bin-  b)(which_elem))/(Real)(granularity*b);
+      Real block2=(bin_sum(cur_bin-b)(which_elem)-bin_sum(cur_bin-2*b)(which_elem))/(Real)(granularity*b);
+      if (fabs(block1-block2)<prec) {
+	int bin1=cur_bin-2*b;
+	Real n=(Real)(granularity*2*b);
+	Real avg_corr=0.;
+	for (int i=bin1+1; i<=cur_bin; i++) {
+	  avg_corr+=corr;
+	}
+	avg_corr/=(Real)(cur_bin-bin1);
+	Real var=((bin_sum2(cur_bin)(which_elem)-bin_sum2(bin1)(which_elem))/n-sqr((bin_sum(cur_bin)(which_elem)-bin_sum(bin1)(which_elem))/n))/n;
+	if ((1.-avg_corr)!=0.) {
+	  var*=(1.+avg_corr)/(1.-avg_corr);
+	  if (var<sqr(prec) && var>0) {
+	    diff(&good_val,bin_sum(cur_bin),bin_sum(bin1));
+	    product(&good_val,good_val,1./n);
+	    diff(&good_val2,bin_sum2(cur_bin),bin_sum2(bin1));
+	    product(&good_val2,good_val2,1./n);
+	    Array<Real> tmp;
+	    product_diag(&tmp,good_val,good_val);
+	    diff(&good_val2,good_val2,tmp);
+	    equil=bin1*granularity;
+	    step=(cur_bin-bin1)*granularity;
+	    break;
+	  }
+	}
+      }
+    }
+    
+    cur_cnt=0;
+    cur_bin++;
+    if (cur_bin==bin_sum.get_size()) {
+      int i,j;
+      for (i=1,j=2; j<bin_sum.get_size(); i++,j+=2) {
+	bin_sum(i)=bin_sum(j);
+	bin_sum2(i)=bin_sum2(j);
+	buf_corr(i)=(buf_corr(j-1)+buf_corr(j))/2.;
+      }
+      for (; i<bin_sum.get_size(); i++) {
+	zero_array(&bin_sum(i));
+	zero_array(&bin_sum2(i));
+      }
+      cur_bin=(bin_sum.get_size()-1)/2+1;
+      granularity*=2;
+      buf_val.resize(granularity);
+    }
+  }
+  return (good_val.get_size()==0);
+}
+
+int Accumulator::new_data(const Array<Real> &data) {
+  if (cur_sum.get_size()==0) {
+    cur_sum.resize(data.get_size());
+    zero_array(&cur_sum);
+    cur_sum2.resize(data.get_size());
+    zero_array(&cur_sum2);
+    cur_n=0;
+  }
+  sum(&cur_sum,cur_sum,data);
+  Array<Real> data2;
+  product_diag(&data2,data,data);
+  sum(&cur_sum2,cur_sum2,data2);
+  cur_n++;
+  return 0;
+}
+
+void Accumulator::accum(void) {
+  product(&good_val,cur_sum,1./(Real)cur_n);
+  product(&good_val2,cur_sum2,1./(Real)cur_n);
+  Array<Real> tmp;
+  product_diag(&tmp,good_val,good_val);
+  diff(&good_val2,good_val2,tmp);
+}
+
+#include "anyfft.h"
+
+KSpaceMonteCarlo::KSpaceMonteCarlo(const Structure &_lattice, const iVector3d &_supercell, const SpaceGroup &space_group,
+				   const LinkedList<Cluster> &cluster_list, KSpaceECI *_p_kspace_eci):
+  MonteCarlo(_lattice,_supercell,space_group,cluster_list),flipped_spins() {
+  p_kspace_eci=_p_kspace_eci;
+  nsite=_lattice.atom_pos.get_size();
+  size=supercell(0)*supercell(1)*supercell(2);
+  rsize=(Real)size;
+  ft_spin=new pComplex[nsite];
+  convol=new pComplex[nsite];
+  ft_eci=new pComplex[nsite*(nsite+1)/2];
+  dir_eci=new pComplex[nsite*(nsite+1)/2];
+  for (int s=0; s<nsite; s++) {
+    ft_spin[s]=new Complex[size];
+    convol[s]=new Complex[size];
+  }
+  for (int s=0; s<nsite; s++) {
+    for (int t=0; t<=s; t++) {
+      ft_eci[unrollsym(s,t)]=new Complex[size];
+      dir_eci[unrollsym(s,t)]=new Complex[size];
+    }
+  }
+  fft_time=0;
+  flip_time=0;
+  ref_x=MAXFLOAT;
+  threshold_dx=1e-2;
+  cur_recip_E=0.;
+}
+
+void plot_3d_surf(const rMatrix3d &k_mesh, const rMatrix3d &rec_lat, const iVector3d &supercell, Complex *pa) {
+  {
+    ofstream file("tmp.gnu");
+    file << "set hidden" << endl 
+	 << "splot 'tmp.out' u 1:2:3 w l" << endl
+	 << "pause -1" << endl;
+  }
+    {
+      ofstream file("tmp.out");
+  for (int z=0; z<supercell(2); z++) {
+      for (int y=0; y<supercell(1); y++) {
+	for (int x=0; x<supercell(0); x++) {
+	  int offset=((x*supercell(1) + y)*supercell(2) + z);
+	  rVector3d k=flip_into_brillouin_1(k_mesh*to_real(iVector3d(x,y,z)),rec_lat);
+	  file << k(0) << " " << k(1) << " " << k(2) << " " << real(pa[offset]) << " " << imag(pa[offset]) << endl;
+	}
+	file << endl;
+      }
+    }
+    //    system("gnuplot tmp.gnu");
+  }
+}
+
+void KSpaceMonteCarlo::set_k_space_eci(void) {
+  ref_x=get_cur_concentration();
+  rMatrix3d mat_supercell;
+  mat_supercell.diag(to_real(supercell));
+  rMatrix3d recip_lat=!(~(lattice.cell));
+  rMatrix3d k_mesh=!(~(lattice.cell*mat_supercell));
+  Real x=(1.+get_cur_concentration())/2.;
+  //cerr << "x=" << x << endl;
+  MultiDimIterator<iVector3d> cell(supercell);
+  iVector3d &vcell=(iVector3d &)cell;
+  Array2d<Complex> cur_ft_eci;
+  for (; cell; cell++) {
+    //int offset=((vcell(0)*supercell(1) + vcell(1))*supercell(2) + vcell(2)); //permbug
+    int offset=((vcell(2)*supercell(1) + vcell(1))*supercell(0) + vcell(0));
+    rVector3d k=flip_into_brillouin_1(k_mesh*to_real(cell),recip_lat);
+    p_kspace_eci->get_k_space_eci(&cur_ft_eci,k,x);
+    for (int s=0; s<nsite; s++) {
+      for (int t=0; t<=s; t++) {
+	int st=unrollsym(s,t);
+	ft_eci[st][offset]=cur_ft_eci(s,t);
+	dir_eci[st][offset]=ft_eci[st][offset];
+      }
+    }
+  }
+#ifdef DEBUG
+  plot_3d_surf(k_mesh,recip_lat,supercell,dir_eci[0]);
+#endif
+  for (int s=0; s<nsite; s++) {
+    for (int t=0; t<=s; t++) {
+      fftnd(dir_eci[unrollsym(s,t)],3,supercell.get_buf(),-1);
+    }
+  }
+#ifdef DEBUG
+  plot_3d_surf(k_mesh,recip_lat,supercell,dir_eci[0]);
+#endif
+}
+
+void KSpaceMonteCarlo::extension_calc_from_scratch(void) {
+//cerr << "b_total=" << E_ref+cur_energy+cur_recip_E+mu*cur_conc << endl;
+  if (fabs(get_cur_concentration()-ref_x)>threshold_dx) {
+    set_k_space_eci();
+  }
+  fft_time=clock();
+  flipped_spins.delete_all();
+  flip_time=0;
+  SPIN_TYPE *spin_corner=spin+((margin(0)*total_box(1) + margin(1))*total_box(2) + margin(2))*nsite;
+  MultiDimIterator<iVector3d> cell(supercell);
+  for (; cell; cell++) {
+    iVector3d &rcell=(iVector3d &)cell;
+    int offset=((rcell(0)*total_box(1) + rcell(1))*total_box(2) + rcell(2))*nsite;
+    int i=(rcell(2)*supercell(1) + rcell(1))*supercell(0) + rcell(0); //permbugfix
+    for (int s=0; s<nsite; s++) {
+      ft_spin[s][i]=(Complex)(spin_corner[offset+s]);
+    }
+  }
+  for (int s=0; s<nsite; s++) {
+    fftnd(ft_spin[s],3,supercell.get_buf(),1);
+  }
+  cur_recip_E=0.;
+//rMatrix3d id;
+//id.identity();
+//plot_3d_surf(id,id,supercell,ft_spin[0]);
+  for (int i=0; i<size; i++) {
+    for (int s=0; s<nsite; s++) {
+      convol[s][i]=0.;
+      for (int t=0; t<nsite; t++) {
+	convol[s][i]+=ft_eci[unrollsym(s,t)][i]*ft_spin[t][i];
+      }
+    }
+  }
+  for (int i=0; i<size; i++) {
+    for (int s=0; s<nsite; s++) {
+      cur_recip_E+=real(conj(ft_spin[s][i])*convol[s][i]);
+    }
+  }
+  for (int s=0; s<nsite; s++) {
+    fftnd(convol[s],3,supercell.get_buf(),-1);
+  }
+  cur_recip_E/=(rsize*rspin_size);
+//  cerr << "a_total=" << E_ref+cur_energy+cur_recip_E+mu*cur_conc << endl;
+  fft_time=clock()-fft_time;
+}
+
+void KSpaceMonteCarlo::extension_update_spin_flip(int *cell, int incell, int newspin, Real d_recip_energy) {
+  flipped_spins.push_front(new FlippedSpin(cell,incell,newspin,d_recip_energy));
+  cur_recip_E+=d_recip_energy/rspin_size;
+  int nbflip=flipped_spins.get_size();
+  if (fabs(get_cur_concentration()-ref_x)>threshold_dx && (nbflip % 2)==0) {
+    extension_calc_from_scratch();
+  } else {
+    if (flip_time>0) {
+//cerr << "time: " << nbflip << " " << flip_time << " " << 2*fft_time/flip_time << endl;
+      if (nbflip > 2*fft_time/flip_time && (nbflip % 2)==0) {
+	extension_calc_from_scratch();
+      }
+    }
+  }
+}
+
+void KSpaceMonteCarlo::extension_undo_spin_flip(void) {
+  LinkedListIterator<FlippedSpin> last_flip(flipped_spins);
+  cur_recip_E-=(last_flip->d_recip_energy)/rspin_size;
+  delete flipped_spins.detach(last_flip);
+}
+
+Real KSpaceMonteCarlo::extension_spin_flip_energy(int *cell, int incell, int newspin) {
+//  cerr << "f_total=" << E_ref+cur_energy+cur_recip_E+mu*cur_conc << endl;
+  flip_time=clock();
+  int dr[3];
+  int *psupercell=supercell.get_buf();
+  Real rspinchange=2.*(Real)newspin;
+  //int offset=((cell[0]*psupercell[1] + cell[1])*psupercell[2] + cell[2]); //permbug
+  int offset=((cell[2]*psupercell[1] + cell[1])*psupercell[0] + cell[0]);
+  Real dE=4.*real(dir_eci[unrollsym(incell,incell)][0]);
+  dE+=2.*real(convol[incell][offset]*rspinchange);
+  LinkedListIterator<FlippedSpin> i(flipped_spins);
+  for (; i; i++) {
+    for (int j=0; j<3; j++) {
+      dr[j]=(i->cell[j]-cell[j]+psupercell[j]) % psupercell[j];
+    }
+    //int offsetdr=((dr[0]*psupercell[1] + dr[1])*psupercell[2] + dr[2]); //permbug
+    int offsetdr=((dr[2]*psupercell[1] + dr[1])*psupercell[0] + dr[0]);
+    dE+=2.*real(dir_eci[unrollsym(i->incell,incell)][offsetdr])*2.*(i->newspin)*rspinchange;
+  }
+  flip_time=clock()-flip_time;
+  return dE;
+}
+
+KSpaceMonteCarlo::~KSpaceMonteCarlo() {
+  // free all dynamically allocated memory;
+}
+
+Array<Real> mclibdummyarray;
diff --git a/src/mclib.hh b/src/mclib.hh
new file mode 100644
index 0000000..b1af0ac
--- /dev/null
+++ b/src/mclib.hh
@@ -0,0 +1,202 @@
+#ifndef _MCLIB_H_
+#define _MCLIB_H_
+
+#include <fstream.h>
+#include <time.h>
+#include "clus_str.h"
+#include "linalg.h"
+#include "keci.h"
+
+#define SPIN_TYPE signed char
+
+class MonteCarlo {
+ protected:
+  Structure lattice;
+  iVector3d supercell;
+  iVector3d margin;
+  iVector3d total_box;
+  SPIN_TYPE *spin;
+  SPIN_TYPE *spin_changed;
+  Real rspin_size;
+  int site_in_cell;
+  int total_clusters;
+  int *nb_clusters;
+  int *nb_x_clusters;
+  int **cluster_size;
+  Real *rcluster_mult_per_atom;
+  int ***site_offset;
+  Real **eci;
+  int **which_cluster;
+  Real E_ref;
+  int which_is_empty;
+  Real cur_energy;
+  Array<Real> cur_rho;
+  Real *pcur_rho;
+  Real cur_conc;
+  Real cur_disorder_param;
+
+  Real T;
+  Real mu;
+ public:
+  void calc_from_scratch(void);
+  void spin_flip(void);
+  void spin_double_flip(void);
+  MonteCarlo(const Structure &_lattice, const iVector3d &_supercell, const SpaceGroup &space_group,
+             const LinkedList<Cluster> &cluster_list);
+  ~MonteCarlo(void);
+  void set_eci(const Array<Real> &eci);
+  void init_random(Real concentration=0.);
+  void init_structure(const Structure &str);
+  void set_concentration(Real concentration);
+  void init_run(Real _T, Real _mu);
+  void run(int mc_passes, int mode=1); // 1: grand-canonical, 2: canonical;
+  void view(const Array<Arrayint> &labellookup, const Array<AutoString> &atom_label, ofstream &file, const rMatrix3d &axes);
+
+  const Array<Real> & get_cur_corr(void) const {
+    return cur_rho;
+  }
+  Real get_cur_energy(void) {
+    return E_ref+cur_energy+extension_get_energy();
+  }
+  Real get_cur_concentration(void) const {
+    return cur_conc;
+  }
+  Real get_cur_disorder_param(void) const {
+    return cur_disorder_param;
+  }
+  int get_total_clusters(void) const {
+    return total_clusters;
+  }
+  void get_cluster_mult(Array<Real> *mult) const {
+    mult->resize(total_clusters);
+    for (int i=0; i<total_clusters; i++) {(*mult)(i)=rcluster_mult_per_atom[i];}
+  }
+  Real get_T(void) const {return T;}
+  Real get_mu(void) const {return mu;}
+
+ protected:
+  virtual void extension_calc_from_scratch(void) {}
+  virtual void extension_update_spin_flip(int *cell, int incell, int newspin, Real d_recip_energy) {}
+  virtual void extension_undo_spin_flip(void) {}
+  virtual Real extension_spin_flip_energy(int *cell, int incell, int newspin) {return 0.;}
+  virtual Real extension_get_energy(void) {return 0.;}
+};
+
+class MCOutputData {
+ public:
+  Real T,mu;
+  Real E,x,lro;
+  Real heatcap,suscept,var_lro;
+  Array<Real> corr;
+  Array<Real> mult;
+  int n_equil,n_step;
+  MCOutputData(void): corr(),mult() {}
+};
+
+class Equilibrator;
+class Accumulator;
+
+const int nb_value_accum=3;
+
+void run_mc_until_converged(MonteCarlo *pmc, int mode, Equilibrator *eq, Real prec,  int which_elem=1 );
+void run_mc(MonteCarlo *pmc, int mode, int n_step, Accumulator *eq);
+void run_mc(MCOutputData *pmcdata, MonteCarlo *pmc, int mode, int n_step, Real prec, int which_elem=1 );
+
+extern Array<Real> mclibdummyarray;
+
+class GenericAccumulator {
+ public:
+  virtual int new_data(const Array<Real> &data) {return 0;}
+  virtual const Array<Real> & get_mean(void) {return mclibdummyarray;}
+  virtual const Array<Real> & get_var(void) {return mclibdummyarray;}
+};
+
+class Equilibrator: public GenericAccumulator {
+  int granularity;
+  int cur_bin;
+  int cur_cnt;
+  Array<Real> cur_sum;
+  Array<Real> cur_sum2;
+  Array<ArrayReal> bin_sum;
+  Array<ArrayReal> bin_sum2;
+  Array<Real> buf_corr;
+  int cur_corr_len;
+  Real prec;
+  int which_elem;
+  Array<Real> good_val;
+  Array<Real> good_val2;
+  Array<Real> buf_val;
+  int equil,step;
+ public:
+  Equilibrator(void);
+  Equilibrator(Real _prec, int data_size=1, int _which_elem=0, int init_granularity=500, int nb_bin=16);
+  void init(Real _prec, int data_size=1, int _which_elem=0, int init_granularity=500, int nb_bin=16);
+  int new_data(const Array<Real> &data);
+  const Array<Real> & get_mean(void) {return good_val;}
+  const Array<Real> & get_var(void) {return good_val2;}
+  void get_step(int *pequil,int *pstep) {if (pequil) *pequil=equil; if (pstep) *pstep=step;}
+};
+
+class Accumulator: public GenericAccumulator {
+  int cur_n;
+  Array<Real> cur_sum;
+  Array<Real> cur_sum2;
+  Array<Real> good_val;
+  Array<Real> good_val2;
+  void accum(void);
+public:
+  Accumulator(void): cur_sum(), cur_sum2(), good_val() {cur_n=0;}
+  int new_data(const Array<Real> &data);
+  const Array<Real> & get_mean(void) {accum(); return good_val; }
+  const Array<Real> & get_var(void) {accum(); return good_val2; }
+};
+
+class FlippedSpin {
+ public:
+  FlippedSpin(int *_cell, int _incell, SPIN_TYPE _newspin, Real _d_recip_energy) {
+	for (int i=0; i<3; i++) {cell[i]=_cell[i];}
+	incell=_incell; newspin=_newspin;
+	d_recip_energy=_d_recip_energy;
+  }
+  int cell[3];
+  int incell;
+  SPIN_TYPE newspin;
+  Real d_recip_energy;
+};
+
+inline int unrollsym(int i, int j) {
+  int mx=MAX(i,j);
+  return mx*(mx+1)/2+MIN(i,j);
+}
+
+class KSpaceMonteCarlo: public MonteCarlo {
+ protected:
+  int nsite;
+  int size;
+  Real rsize;
+  Complex **ft_spin;
+  Complex **ft_eci;
+  Complex **dir_eci;
+  Complex **convol;
+  LinkedList<FlippedSpin> flipped_spins;
+  KSpaceECI *p_kspace_eci;
+  Real cur_recip_E;
+  clock_t fft_time;
+  clock_t flip_time;
+  Real ref_x;
+  Real threshold_dx;
+
+ public:  
+  KSpaceMonteCarlo(const Structure &_lattice, const iVector3d &_supercell, const SpaceGroup &space_group,
+		   const LinkedList<Cluster> &cluster_list, KSpaceECI *_p_kspace_eci);
+  ~KSpaceMonteCarlo();
+ protected:
+  void set_k_space_eci(void);
+  void extension_calc_from_scratch(void);
+  void extension_update_spin_flip(int *cell, int incell, int newspin, Real d_recip_energy);
+  void extension_undo_spin_flip(void);
+  Real extension_spin_flip_energy(int *cell, int incell, int newspin);
+  Real extension_get_energy(void) {return cur_recip_E;}
+};
+
+#endif
diff --git a/src/mcsqs.c++ b/src/mcsqs.c++
new file mode 100644
index 0000000..7fdf3e7
--- /dev/null
+++ b/src/mcsqs.c++
@@ -0,0 +1,634 @@
+#include <fstream.h>
+#include "clus_str.h"
+#include "parse.h"
+#include "getvalue.h"
+#include "version.h"
+#include "calccorr.h"
+
+extern char *helpstring;
+
+void generate_permutation(Array<int> *pperm, int n) {
+  pperm->resize(n);
+  for (int i=0; i<n; i++) {(*pperm)(i)=-1;}
+  for (int d=0; d<n; d++) {
+    int i=0;
+    int r=random(n-d);
+    while (1) {
+      while ((*pperm)(i)!=-1) {i++;}
+      if (r==0) break;
+      i++;
+      r--;
+    }
+    (*pperm)(i)=d;
+  }
+}
+
+void calc_all_corr(Array<Real> *pcorr, const Structure &str, const Array<Array<MultiCluster> > &eqclus, const rMatrix3d unitcell, const Array<Array<Array<Real> > > &corrfunc) {
+  pcorr->resize(eqclus.get_size());
+  for (int t=0; t<eqclus.get_size(); t++) {
+    (*pcorr)(t)=calc_correlation(str,eqclus(t),unitcell,corrfunc);
+  }
+}
+
+/*
+Real calc_objective_func(const Array<Real> &corr, const Array<Real> &tcorr, Real mysqstol, Real weightdist, const Array<Real> &diam, const Array<int> &nbpt) {
+  Array<Real> dcorr(tcorr.get_size());
+  for (int t=0; t<tcorr.get_size(); t++) {
+    dcorr(t)=fabs(corr(t)-tcorr(t));
+  }
+  Real objdist=MAXFLOAT;
+  Real objdev=0.;
+  for (int t=0; t<tcorr.get_size(); t++) {
+    if (dcorr(t)>mysqstol) {
+      objdist=min(diam(t),objdist);
+      objdev+=dcorr(t);
+    }
+  }
+  if (objdist==MAXFLOAT) {return -MAXFLOAT;}
+  return -objdist*weightdist+objdev;
+}
+*/
+
+Real calc_objective_func(const Array<Real> &corr, const Array<Real> &tcorr, Real mysqstol, Real weightdist, Real weightnbpt, Real weightdecay, const Array<Real> &diam, const Array<int> &nbpt) {
+  Array<Real> dcorr(tcorr.get_size());
+  Array<Real> maxdist(max(nbpt)-1);
+  zero_array(&maxdist);
+  for (int t=0; t<tcorr.get_size(); t++) {
+    dcorr(t)=fabs(corr(t)-tcorr(t));
+    maxdist(nbpt(t)-2)=max(maxdist(nbpt(t)-2),diam(t));
+  }
+  Real d0=MAXFLOAT;
+  for (int t=0; t<tcorr.get_size(); t++) {
+    d0=min(diam(t),d0);
+  }
+  for (int p=0; p<maxdist.get_size(); p++) {
+    maxdist(p)+=d0;
+  }
+  for (int t=0; t<tcorr.get_size(); t++) {
+    if (dcorr(t)>mysqstol) {
+      maxdist(nbpt(t)-2)=min(diam(t),maxdist(nbpt(t)-2));
+    }
+  }
+  Real d1=maxdist(0);
+  for (int p=1; p<maxdist.get_size(); p++) {
+    maxdist(p)=min(maxdist(p),maxdist(p-1));
+    d1=min(maxdist(p),d1);
+  }
+  Real objdev=0.;
+  Real den=0.;
+  for (int t=0; t<tcorr.get_size(); t++) {
+    if (diam(t)>=d1-zero_tolerance) {
+      Real w=exp(-weightdecay*diam(t)/d0)*pow(weightnbpt,nbpt(t)-2);
+      objdev+=dcorr(t)*w;
+      den+=w;
+    }
+  }
+  if (near_zero(objdev)) {return -MAXFLOAT;}
+  objdev/=den;
+
+  Real obj=objdev;
+  for (int p=0; p<maxdist.get_size(); p++) {
+    obj-=weightdist*pow(weightnbpt,p)*maxdist(p)/d0;
+  }
+  return obj;
+}
+
+void open_numbered_file(ofstream &file, const char *prefix, int num, const char *suffix) {
+  ostrstream filename;
+  if (num>-1) {
+    filename << prefix << num << suffix << '\0';
+  }
+  else {
+    filename << prefix << suffix << '\0';
+  }
+  file.open(filename.str());
+  if (!file) {
+    cerr << "Unable to open " << filename.str() << endl;
+    ERRORQUIT("Aborting");
+  }
+}
+
+class SupercellData {
+public:
+  SupercellData(void): str(), nbcomp(), corr(), obj() {};
+  Structure str;
+  Array<int> nbcomp;
+  Array<int> typebeg;
+  Array<int> typeend;
+  int nbactive;
+  Array<Real> corr;
+  Real obj;
+public:
+  void operator=(const SupercellData &mc) {
+    str=mc.str;
+    nbcomp=mc.nbcomp;
+    typebeg=mc.typebeg;
+    typeend=mc.typeend;
+    nbactive=mc.nbactive;
+    corr=mc.corr;
+    obj=mc.obj;
+  }
+};
+
+#define MAXMULTIPLET 6
+
+int main(int argc, char *argv[]) {
+  int maxvol=0;
+  Array<Real> maxd(MAXMULTIPLET+1);
+  zero_array(&maxd);
+  char *rndstrfilename="rndstr.in";
+  char *clusterfilename="clusters.out";
+  char *tcorrfilename="";
+  char *paramfilename="sqsparam.in";
+  int readcell=0;
+  int ip=-1;
+  int findbest=0;
+  Real mysqstol=zero_tolerance;
+  Real weightdist=1.;
+  Real weightnbpt=1.;
+  Real weightdecay=0.;
+  Real T=1.;
+  int seed=0;
+  int maxtic=10000;
+  int do2d=0;
+  int sigdig=6;
+  char *corrfunc_label="trigo";
+  int dohelp=0;
+  AskStruct options[]={
+    {"","Monte Carlo generator of Special Quasirandom Structures " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-n","nb of atom/unit cell",INTVAL,&maxvol},
+    {"","If -n is not specified, generate clusters of the following sizes:",TITLEVAL,NULL},
+    {"-2"," Maximum distance between two points within a pair",REALVAL,&maxd(2)},
+    {"-3"," Maximum distance between two points within a triplet",REALVAL,&maxd(3)},
+    {"-4"," Maximum distance between two points within a quadruplet",REALVAL,&maxd(4)},
+    {"-5"," Maximum distance between two points within a quintuplet",REALVAL,&maxd(5)},
+    {"-6"," Maximum distance between two points within a sextuplet",REALVAL,&maxd(6)},
+    {"-l","Input file defining the random structure (default: rndstr.in)",STRINGVAL,&rndstrfilename},
+    {"-cf","Input file defining the clusters (default: clusters.out)",STRINGVAL,&clusterfilename},
+    {"-tcf","Input file defining the target multibody correlations (default: internally calculated values for fully disordered state)",STRINGVAL,&tcorrfilename},
+    {"-tol","Tolerance for matching correlations (default: 1e-3)",REALVAL,&mysqstol},
+    {"-wr","Weight assigned to range of perfect correlation match in objective function (default 1)",REALVAL,&weightdist},
+    {"-wn","Multiplicative decrease in weight per additional point in cluster (default 1)",REALVAL,&weightnbpt},
+    {"-wd","Exponent of decay in weight as function of cluster diameter (default 0)",REALVAL,&weightdecay},
+    {"-T","Temperature (default 1)",REALVAL,&T},
+    {"-pf","Input file defining the optimization parameters (default: sqsparam.in)",STRINGVAL,&paramfilename},
+    {"-rc","Read supercells from file sqscell.out (default: generate internally and write to sqscell.out)",BOOLVAL,&readcell},
+    {"-ip","Index of current process (for parallel operation)",INTVAL,&ip},
+    {"-best","Collect best SQS among the outputs of prior parallel runs",BOOLVAL,&findbest},
+    {"-crf","Select correlation functions (default: trigo)",STRINGVAL,&corrfunc_label},
+    {"-sd","Seed for random number generation (default: use clock)",INTVAL,&seed},
+    {"-rt","Read parameter file every (rt) step (default:10000)",INTVAL,&maxtic},
+    {"-2d","Generate only supercells in the plane of a,b axes",BOOLVAL,&do2d},
+    {"-sig","Number of significant digits to print in output files (default: 6)",INTVAL,&sigdig},
+    {"-h","Display more help",BOOLVAL,&dohelp}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    if (argc==1) {cerr << endl << "Perhaps missing -n=[nb of atom/cell] option?" << endl;}
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+
+  if (findbest) {
+    {
+      ofstream script("findbestsqs");
+      script << "#!/bin/sh" << endl 
+	     << "stem=$(grep -n Objective bestcorr?*.out | sort -n -k 2 | head -1 | sed 's/:.*$//g')" << endl
+	     << "if [ \"${stem}\" == \"\" ]; then" << endl
+	     << "  echo No output yet." << endl
+	     << "  exit 1" << endl
+	     << "fi" << endl
+	     << "cp $stem bestcorr.out" << endl
+	     << "cp $(echo $stem | sed 's/corr/sqs/g') bestsqs.out" << endl
+	     << "cat bestcorr.out" << endl;
+    }
+    system("chmod +x ./findbestsqs ; sh -c ./findbestsqs");
+    exit(0);
+  }
+  if (maxvol==0 && !readcell) {
+    cout << "Generating clusters..." << endl;
+    ostrstream cmd;
+    cmd << "corrdump -clus -noe -nop -ro -l=" << rndstrfilename << " ";
+    for (int i=2; i<=MAXMULTIPLET; i++) {
+      if (maxd(i)!=0.) {
+	cmd << "-" << i << "=" << maxd(i) << " ";
+      }
+    }
+    cmd << "; getclus" << '\0';
+    //    cout << cmd.str() << endl;
+    system(cmd.str());
+    exit(0);
+  }
+
+  if (maxvol==0 && !readcell) {ERRORQUIT("Please specify -n option.");}
+
+  cerr.setf(ios::fixed);
+  cerr.precision(sigdig);
+
+  // read in lattice (see parse.h);
+  Structure ulat;
+  Array<Array<Real> > uatomprob;
+  Array<Arrayint> site_type_list;
+  Array<AutoString> atom_label;
+  rMatrix3d axes;
+  {
+    ifstream file(rndstrfilename);
+    if (!file) ERRORQUIT("Unable to open random structure file.");
+    parse_rndstr_file(&ulat.cell, &ulat.atom_pos, &ulat.atom_type, &uatomprob, &site_type_list, &atom_label, file, &axes);
+  }
+  rMatrix3d inv_cell=!ulat.cell;
+  rMatrix3d inv_axes=!axes;
+
+  SpaceGroup spacegroup;
+  find_spacegroup(&spacegroup.point_op,&spacegroup.trans,ulat.cell,ulat.atom_pos,ulat.atom_type);
+  spacegroup.cell=ulat.cell;
+
+  // initialize a table of correlation functions;
+  if (!check_plug_in(CorrFuncTable(),corrfunc_label)) {
+    ERRORQUIT("Aborting");
+  }
+  CorrFuncTable *pcorrfunc=GenericPlugIn<CorrFuncTable>::create(corrfunc_label);
+  pcorrfunc->init_from_site_type_list(site_type_list);
+
+  // group sites that are equivalent by symmetry;
+  Structure lat;
+  Array<int> sym_to_type;
+  Array<Array<Real> > atomprob;
+  Array<Array<Real> > sym_type_prob;
+  {
+    lat.cell=ulat.cell;
+    lat.atom_pos.resize(ulat.atom_pos.get_size());
+    lat.atom_type.resize(ulat.atom_type.get_size());
+    atomprob.resize(ulat.atom_type.get_size());
+    ClusterBank pt_clus(ulat.cell,ulat.atom_pos,1,spacegroup);
+    sym_to_type.resize(pt_clus.get_cluster_list().get_size());
+    sym_type_prob.resize( sym_to_type.get_size());
+    LinkedListIterator<Cluster> i_pt_clus(pt_clus.get_cluster_list());
+    int at=0;
+    for (int symt=0; i_pt_clus; i_pt_clus++,symt++) {
+      int uat=which_atom(ulat.atom_pos,(*i_pt_clus)(0),inv_cell);
+      sym_to_type(symt)=ulat.atom_type(uat);
+      Array<Real> cur_atomprob;
+      sym_type_prob(symt)=uatomprob(uat);
+      Array<Cluster> pt_clus_eq;
+      find_equivalent_clusters(&pt_clus_eq, *i_pt_clus, spacegroup.cell, spacegroup.point_op, spacegroup.trans);
+      for (int eq=0; eq<pt_clus_eq.get_size(); eq++) {
+	lat.atom_pos(at)=pt_clus_eq(eq)(0);
+	lat.atom_type(at)=symt;
+	Array<Real> dprob;
+	atomprob(at)=sym_type_prob(symt);
+	int uat=which_atom(ulat.atom_pos,pt_clus_eq(eq)(0),inv_cell);
+	diff(&dprob,sym_type_prob(symt),uatomprob(uat));
+	if (norm(dprob)>zero_tolerance) {
+	  cerr << "Different occupations assigned to symmetrically equivalent site:" << endl;
+	  cerr << inv_axes*(*i_pt_clus)(0) << endl << "and" << endl << inv_axes*pt_clus_eq(eq)(0) << endl;
+	  ERRORQUIT("Aborting.");
+	}
+	at++;
+      }
+    }
+/*    int uat=0;
+    while (uat<ulat.atom_type.get_size()) {
+      if (site_type_list(ulat.atom_type(uat)).get_size()==1) break;
+      uat++;
+    }
+    for (; at<lat.atom_type.get_size(); at++,uat++) {
+      lat.atom_pos(at)=ulat.atom_pos(uat);
+      lat.atom_type(at)=sym_to_type.get_size()-1;
+      atomprob(at).resize(1);
+      atomprob(at)(0)=1.;
+    }
+    sym_to_type(sym_to_type.get_size()-1)=-1;
+    for (int st=0; st<site_type_list.get_size(); st++) {
+      if (site_type_list(st).get_size()==1) {
+	sym_to_type(sym_to_type.get_size()-1)=st;
+	sym_type_prob(sym_to_type.get_size()-1).resize(1);
+	sym_type_prob(sym_to_type.get_size()-1)(0)=1.;
+	break;
+      }
+    }
+*/ 
+ }
+  if (ip<=0) {
+    ofstream groupfile("rndstrgrp.out");
+    groupfile.setf(ios::fixed);
+    groupfile.precision(sigdig);
+    write_axes(axes,groupfile,0);
+    rMatrix3d frac_cell=inv_axes*lat.cell;
+    for (int i=0; i<3; i++) {
+      groupfile << frac_cell.get_column(i) << endl;
+    }
+    int last_type=-1;
+    for (int i=0; i<lat.atom_pos.get_size(); i++) {
+      if (last_type!=lat.atom_type(i)) {groupfile << endl;}
+      last_type=lat.atom_type(i);
+      groupfile << (inv_axes*lat.atom_pos(i)) << " ";
+      //      int site_type=ulat.atom_type(which_atom(ulat.atom_pos,lat.atom_pos(i),inv_cell));
+      int site_type=sym_to_type(lat.atom_type(i));
+      for (int j=0; j<site_type_list(site_type).get_size(); j++) {
+	if (j!=0) {
+	  groupfile  << ",";
+	}
+	groupfile << atom_label(site_type_list(site_type)(j)) << "=" << sym_type_prob(lat.atom_type(i))(j);
+      }
+      groupfile << endl;
+    }
+  }
+
+  //  TRACEIT(ulat.atom_pos);
+  //  TRACEIT(ulat.atom_type);
+  //  TRACEIT(lat.atom_pos);
+  //  TRACEIT(lat.atom_type);
+
+  Array<Array<Real> > pointcorr(lat.atom_type.get_size());
+  for (int at=0; at<lat.atom_type.get_size(); at++) {
+    int comp=atomprob(at).get_size();
+    pointcorr(at).resize(comp-1);
+    for (int func=0; func<comp-1; func++) {
+      Real corr=0.;
+      Real totprob=0;
+      for (int p=0; p<atomprob(at).get_size(); p++) {
+	corr+=atomprob(at)(p)*(*pcorrfunc)(comp-2)(func)(p);
+	if (atomprob(at)(p)<0) {ERRORQUIT("Negative occupations!");}
+	if (atomprob(at).get_size()>1 && near_zero(atomprob(at)(p)-1)) {
+	  ERRORQUIT("Please drop irrelevant species when site is fully occupied with one specie");
+	}
+	totprob+=atomprob(at)(p);
+      }
+      if (!near_zero(totprob-1.)) ERRORQUIT("Probabilities must sum to 1.");
+      pointcorr(at)(func)=corr;
+    }
+  }
+  // cerr << pointcorr << endl;
+  LinkedList<MultiCluster> clusterlist;
+  {
+    ifstream clusterfile(clusterfilename);
+    if (!clusterfile) ERRORQUIT("Unable to open cluster file.  Please generate it with\n mcsqs -2=[max pair diameter] -3=[max triplet diameter] etc.");
+    read_clusters_and_eci(&clusterlist, NULL, clusterfile, clusterfile, axes);
+  }
+
+  ifstream tcorrfile;
+  if (strlen(tcorrfilename)>0) {
+    tcorrfile.open(tcorrfilename);
+    if ( !tcorrfile ) {ERRORQUIT("Unable to open correlation file");}
+  }
+  
+  LinkedList<Real> tcorr_list;
+  LinkedListIterator<MultiCluster> icluster(clusterlist);
+  for (; icluster; ) {
+    if (icluster->clus.get_size()<=1) {
+      delete clusterlist.detach(icluster);
+    }
+    else {
+      Real corr;
+      if (strlen(tcorrfilename)>0) {
+	tcorrfile >> corr;
+      }
+      else {
+	corr=1.;
+	for (int i=0; i<icluster->clus.get_size(); i++) {
+	  int at=which_atom(lat.atom_pos,icluster->clus(i),inv_cell);
+	  if (at==-1) {ERRORQUIT("Cluster file inconsistent with random structure file.");}
+	  corr*=pointcorr(at)(icluster->func(i));
+	}
+      }
+      tcorr_list << new Real(corr);
+      icluster++;
+    }
+  }
+  Array<Real> tcorr;
+  LinkedList_to_Array(&tcorr,tcorr_list);
+  //  cerr << tcorr;
+
+  cout.setf(ios::fixed);
+  cout.precision(sigdig);
+
+  Array<Array<MultiCluster> > eqclus(clusterlist.get_size());
+  Array<Real> diam(clusterlist.get_size());
+  Array<int> nbpt(clusterlist.get_size());
+  LinkedListIterator<MultiCluster> ic(clusterlist);
+  for (int t=0; ic; t++, ic++) {
+    find_equivalent_clusters(&eqclus(t),*ic,lat.cell,spacegroup.point_op,spacegroup.trans);
+    diam(t)=get_length_quick(ic->clus);
+    nbpt(t)=ic->clus.get_size();
+  }
+
+  ofstream logfile;
+  open_numbered_file(logfile, "mcsqs",ip,".log");
+  logfile.setf(ios::fixed);
+  logfile.precision(sigdig);
+
+
+  Array<rMatrix3d> supercell;
+  int v=(int)(maxvol/MAX(1,lat.atom_pos.get_size()));
+  if (readcell) {
+    logfile << "Reading supercells..." << endl <<  flush;
+    ifstream cellfile("sqscell.out");
+    if (!cellfile) {
+      ERRORQUIT("Unable to read sqscell.out");
+    }
+    int nc=0;
+    cellfile >> nc;
+    supercell.resize(nc);
+    for (int i=0; i<supercell.get_size(); i++) {
+      rMatrix3d tmpcell;
+      read_cell(&tmpcell,cellfile);
+      supercell(i)=axes*tmpcell;
+    }
+  }
+  else {
+    logfile << "Generating supercells..." << endl <<  flush;
+    rMatrix3d iaxes=!axes;
+    Array<rMatrix3d> pointgroup;
+    pointgroup_from_spacegroup(&pointgroup, spacegroup.point_op);
+    if (do2d) {
+      find_supercells_2D(&supercell, v, v, lat.cell, pointgroup);
+    }
+    else {
+      find_supercells(&supercell, v, v, lat.cell, pointgroup);
+    }
+    if (ip<=0) {
+      logfile << "Writing supercells..." << endl <<  flush;
+      ofstream cellfile("sqscell.out");
+      cellfile.setf(ios::fixed);
+      cellfile.precision(sigdig);
+      cellfile << supercell.get_size() << endl << endl;
+      for (int i=0; i<supercell.get_size(); i++) {
+	supercell(i)=find_symmetric_cell(supercell(i));
+	write_axes(iaxes*supercell(i),cellfile,0);
+	cellfile << endl;
+      }
+    }
+    else {
+      logfile << "Not writing supercells (process -ip=0 is doing that)." << endl <<  flush;
+    }
+  }
+
+  rndseed(seed);
+
+  Array<SupercellData> mc(supercell.get_size());
+  SupercellData best;
+  best.obj=MAXFLOAT;
+  int cc=0;
+
+  logfile << "Initializing random supercells..." << endl << flush;
+  for (int c=0; c<supercell.get_size(); c++) {
+    mc(c).str.cell=supercell(c);
+    find_all_atom_in_supercell_ordered(&(mc(c).str.atom_pos),
+		 &(mc(c).str.atom_type),lat.atom_pos,
+		 lat.atom_type,
+		 lat.cell, mc(c).str.cell);
+    Array<int> curtype=mc(c).str.atom_type;
+    int curbeg=0;
+    int curend=0;
+    mc(c).nbcomp.resize(curtype.get_size());
+    mc(c).typebeg.resize(curtype.get_size());
+    mc(c).typeend.resize(curtype.get_size());
+    for (int at=0; at<curtype.get_size(); at++) {
+      mc(c).nbcomp(at)=site_type_list(sym_to_type(curtype(at))).get_size();
+      if (at==curend) {
+	curbeg=curend;
+	while (curend<curtype.get_size()) {
+	  if (curtype(at)!=curtype(curend)) break;
+	  curend++;
+	}
+      }
+      mc(c).typebeg(at)=curbeg;
+      mc(c).typeend(at)=curend;
+    }
+    mc(c).nbactive=curtype.get_size();
+    for (int at=0; at<mc(c).str.atom_pos.get_size(); ) {
+      int nbat=mc(c).typeend(at)-mc(c).typebeg(at);
+      Array<int> perm;
+      generate_permutation(&perm,nbat);
+      if (mc(c).nbcomp(at)==1) {
+	if (mc(c).nbactive==curtype.get_size()) {
+	  mc(c).nbactive=at;
+	}
+      }
+      int at2=0;
+      for (int t=0; t<mc(c).nbcomp(at); t++) {
+	Real rnum=(Real)nbat*sym_type_prob(curtype(at))(t);
+	int inum=(int)round(rnum);
+	//cerr << rnum << " " << inum << endl;
+	if (!near_zero((Real)inum-rnum)) ERRORQUIT("Impossible to match point correlations due to incompatible supercell size.");
+	for (int i=0; i<inum; i++) {
+	  mc(c).str.atom_type(at+perm(at2))=t;
+	  at2++;
+	}
+      }
+      at=mc(c).typeend(at);
+    }
+    calc_all_corr(&(mc(c).corr),mc(c).str,eqclus,lat.cell,*pcorrfunc);
+    mc(c).obj=calc_objective_func(mc(c).corr,tcorr,mysqstol,weightdist,weightnbpt,weightdecay,diam,nbpt);
+    if (mc(c).obj<best.obj) {
+      best=mc(c);
+      cc=c;
+    }
+  }
+  logfile << "Initialization done." << endl;
+
+  int tic=0;
+  Real obj=best.obj;
+  best.obj=MAXFLOAT;
+  while (1) {
+    if (obj<best.obj) {
+      // cerr << "Best" << endl;
+      best=mc(cc);
+      ofstream strfile;
+      open_numbered_file(strfile, "bestsqs",ip,".out");
+      strfile.setf(ios::fixed);
+      strfile.precision(sigdig);
+      write_structure(best.str,ulat,site_type_list,atom_label,axes,strfile);
+      ofstream corrfile;
+      open_numbered_file(corrfile, "bestcorr",ip,".out");
+      corrfile.setf(ios::fixed);
+      corrfile.precision(sigdig);
+      for (int t=0; t<best.corr.get_size(); t++) {
+	corrfile << nbpt(t) << "\t" << diam(t) << "\t" << best.corr(t) << "\t" << tcorr(t) << "\t" << (best.corr(t)-tcorr(t)) << endl;
+      }
+      if (best.obj==-MAXFLOAT) {
+	corrfile << "Objective_function= Perfect_match" << endl; 
+	logfile  << "Objective_function= Perfect_match" << endl << flush;
+      }
+      else {
+        corrfile << "Objective_function= " << best.obj << endl;
+	logfile  << "Objective_function= " << best.obj << endl << flush;
+      }
+      logfile << "Correlations_mismatch= ";
+      for (int t=0; t<best.corr.get_size(); t++) {
+	logfile << "\t" << (best.corr(t)-tcorr(t));
+      }
+      logfile << endl << flush;
+      if (best.obj==-MAXFLOAT) {
+	break;
+      }
+    }
+
+    if (tic==0) {
+      ifstream tempfile(paramfilename);
+      Real newweightdist=1.;
+      Real newweightnbpt=1.;
+      Real newweightdecay=0.;
+      Real newT=MAXFLOAT;
+      if (tempfile) {
+	tempfile >> newweightdist >> newweightnbpt >> newweightdecay >> newT;
+	if (newT==MAXFLOAT) {newT=newweightnbpt; newweightdecay=0; newweightnbpt=1;}
+	if (newweightdist!=weightdist || newweightnbpt!=weightnbpt || newweightdecay!=weightdecay || newT!=T) {
+	  logfile << "New parameters read in: -wr=" << newweightdist << " -wp=" << newweightnbpt << " -wd=" << newweightdecay << " -T=" << newT << endl;
+	}
+	T=newT;
+	if (newweightdist!=weightdist || newweightnbpt!=weightnbpt  || newweightdecay!=weightdecay) {
+	  weightdist=newweightdist;
+	  weightnbpt=newweightnbpt;
+	  weightdecay=newweightdecay;
+	  best.obj=MAXFLOAT;
+	  for (int c=0; c<mc.get_size(); c++) {
+	    mc(c).obj=calc_objective_func(mc(c).corr,tcorr,mysqstol,weightdist,weightnbpt,weightdecay,diam,nbpt);
+	    if (mc(c).obj<best.obj) {
+	      best=mc(c);
+	      cc=c;
+	    }
+	  }
+	  obj=best.obj;
+	  best.obj=MAXFLOAT;
+	}
+      }
+      if (file_exists("stopsqs")) {
+	unlink("stopsqs");
+	logfile << "Stopped" << endl; 
+	break;
+      }
+      tic=maxtic;
+    }
+    int newcc=random(mc.get_size());
+    int at1,at2;
+    do {
+      at1=random(mc(newcc).nbactive);
+      int nbat=mc(newcc).typeend(at1)-mc(newcc).typebeg(at1);
+      at2=mc(newcc).typebeg(at1) + ((1+random(nbat-1))%nbat);
+    } while (mc(newcc).str.atom_type(at1)==mc(newcc).str.atom_type(at2));
+    swap(&(mc(newcc).str.atom_type(at1)),&(mc(newcc).str.atom_type(at2)));
+    Array<Real> newcorr;
+    calc_all_corr(&newcorr,mc(newcc).str,eqclus,lat.cell,*pcorrfunc);
+    Real newobj=calc_objective_func(newcorr,tcorr,mysqstol,weightdist,weightnbpt,weightdecay,diam,nbpt);
+    //  cerr << newcc << " " << best.obj << " " << obj << " " << newobj << " ";
+    //    for (int t=0; t<newcorr.get_size(); t++) {cerr << newcorr(t) << " ";}
+    if (uniform01() < exp((obj-newobj)/T) ) {
+      mc(newcc).corr=newcorr;
+      mc(newcc).obj=newobj;
+      cc=newcc;
+      obj=newobj;
+      //  cerr << "A";
+    }
+    else {
+      swap(&(mc(newcc).str.atom_type(at1)),&(mc(newcc).str.atom_type(at2)));
+      //  cerr << "r"; 
+    }
+    //  cerr << endl << flush;
+    tic--;
+  }
+}
diff --git a/src/mcsqs_simple.c++ b/src/mcsqs_simple.c++
new file mode 100644
index 0000000..f8b465e
--- /dev/null
+++ b/src/mcsqs_simple.c++
@@ -0,0 +1,283 @@
+#include <fstream.h>
+#include "clus_str.h"
+#include "parse.h"
+#include "getvalue.h"
+#include "version.h"
+#include "calccorr.h"
+
+extern char *helpstring;
+
+
+void calc_all_corr(Array<Real> *pcorr, const Structure &str, const Array<Array<MultiCluster> > &eqclus, const rMatrix3d unitcell, const Array<Array<Array<Real> > > &corrfunc) {
+  pcorr->resize(eqclus.get_size());
+  for (int t=0; t<eqclus.get_size(); t++) {
+    (*pcorr)(t)=calc_correlation(str,eqclus(t),unitcell,corrfunc);
+  }
+}
+
+Real calc_objective_func(const Array<Real> &corr, const Array<Real> &tcorr, Real mysqstol, Real weightdist, const Array<Real> &diam) {
+  Array<Real> dcorr(tcorr.get_size());
+  for (int t=0; t<tcorr.get_size(); t++) {
+    dcorr(t)=fabs(corr(t)-tcorr(t));
+  }
+  Real objdist=MAXFLOAT;
+  Real objdev=0.;
+  for (int t=0; t<tcorr.get_size(); t++) {
+    if (dcorr(t)>mysqstol) {
+      objdist=min(diam(t),objdist);
+      objdev+=dcorr(t);
+    }
+  }
+  return -objdist*weightdist+objdev;
+}
+
+/*
+int match_point(const Array<Real> &corr, const Array<Real> &tcorr, Real mysqstol, const Array<Real> &diam) {
+  for (int t=0; t<tcorr.get_size(); t++) {
+    if (diam(t)==0) {
+      if (fabs(corr(t)-tcorr(t))>mysqstol) return 0;
+    }
+  }
+  return 1
+}
+*/
+
+void open_numbered_file(ofstream &file, char *prefix, int num, char *suffix) {
+  ostrstream filename;
+  if (num>-1) {
+    filename << prefix << num << suffix << '\0';
+  }
+  else {
+    filename << prefix << suffix << '\0';
+  }
+  file.open(filename.str());
+  if (!file) {
+    cerr << "Unable to open " << filename.str() << endl;
+    ERRORQUIT("Aborting");
+  }
+}
+
+class SupercellData {
+public:
+  SupercellData(void): str(), nbcomp(), corr(), obj() {};
+  Structure str;
+  Array<int> nbcomp;
+  Array<Real> corr;
+  Real obj;
+public:
+  void operator=(const SupercellData &mc) {
+    str=mc.str;
+    nbcomp=mc.nbcomp;
+    corr=mc.corr;
+    obj=mc.obj;
+  }
+};
+
+int main(int argc, char *argv[]) {
+  int maxvol=0; 
+  char *latticefilename="lat.in";
+  char *clusterfilename="clusters.out";
+  char *corrfilename="tcorr.out";
+  int readcell=0;
+  int ip=-1;
+  Real mysqstol=zero_tolerance;
+  Real weightdist=1.;
+  int seed=0;
+  int maxtic=1000;
+  int sigdig=6;
+  char *corrfunc_label="trigo";
+  int dohelp=0;
+  AskStruct options[]={
+    {"","GENerate Special Quasirandom Structures " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-n","nb of atom/unit cell",INTVAL,&maxvol},
+    {"-sig","Number of significant digits to print in output files",INTVAL,&sigdig},
+    {"-cf","Input file defining the clusters (default: clusters.out)",STRINGVAL,&clusterfilename},
+    {"-tc","Input file defining the target correlations (default: tcorr.out)",STRINGVAL,&corrfilename},
+    {"-tol","Tolerance for matching correlations (default: 1e-3)",REALVAL,&mysqstol},
+    {"-wr","Weight assigned to range of perfect correlation match is objective function",REALVAL,&weightdist},
+    {"-l","Input file defining the lattice (default: lat.in)",STRINGVAL,&latticefilename},
+    {"-rc","Read unit cells from file",BOOLVAL,&readcell},
+    {"-ip","Index of current process (for parallel operation)",INTVAL,&ip},
+    {"-crf","Select correlation functions (default: trigo)",STRINGVAL,&corrfunc_label},
+    {"-sd","Seed for random number generation (default: use clock)",INTVAL,&seed},
+    {"-h","Display more help",BOOLVAL,&dohelp}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+
+  // read in lattice (see parse.h);
+  Structure lat;
+  Array<Arrayint> site_type_list;
+  Array<AutoString> atom_label;
+  rMatrix3d axes;
+  ifstream file(latticefilename);
+  if (!file) ERRORQUIT("Unable to open lattice file.");
+  parse_lattice_file(&lat.cell, &lat.atom_pos, &lat.atom_type, &site_type_list, &atom_label, file, &axes);
+
+  Array<int> comp(lat.atom_type.get_size());
+  for (int at=0; at<comp.get_size(); at++) {
+    comp(at)=site_type_list(lat.atom_type(at)).get_size();
+  }
+
+  // initialize a table of correlation functions;
+  if (!check_plug_in(CorrFuncTable(),corrfunc_label)) {
+    ERRORQUIT("Aborting");
+  }
+  CorrFuncTable *pcorrfunc=GenericPlugIn<CorrFuncTable>::create(corrfunc_label);
+  pcorrfunc->init(max(comp));
+
+  LinkedList<MultiCluster> clusterlist;
+  LinkedList<Real> corrlist;
+  {
+    ifstream clusterfile(clusterfilename);
+    if (!clusterfile) ERRORQUIT("Unable to open cluster file.");
+    ifstream corrfile(corrfilename);
+    if (!corrfile) ERRORQUIT("Unable to open target correlation file.");
+    read_clusters_and_eci(&clusterlist, &corrlist, clusterfile, corrfile, axes);
+  }
+  Array<Real> tcorr;
+  LinkedList_to_Array(&tcorr,corrlist);
+
+  cout.setf(ios::fixed);
+  cout.precision(sigdig);
+
+  Array<rMatrix3d> pointgroup;
+  find_pointgroup(&pointgroup,lat.cell);
+  SpaceGroup spacegroup;
+  find_spacegroup(&spacegroup.point_op,&spacegroup.trans,lat.cell,lat.atom_pos,lat.atom_type);
+  spacegroup.cell=lat.cell;
+
+  Array<Array<MultiCluster> > eqclus(clusterlist.get_size());
+  Array<Real> diam(clusterlist.get_size());
+  LinkedListIterator<MultiCluster> ic(clusterlist);
+  for (int t=0; ic; t++, ic++) {
+    find_equivalent_clusters(&eqclus(t),*ic,lat.cell,spacegroup.point_op,spacegroup.trans);
+    diam(t)=get_length_quick(ic->clus);
+  }
+
+  ofstream logfile;
+  open_numbered_file(logfile, "mcsqs",ip,".log");
+
+  logfile << "Generating supercells..." << endl;
+  Array<rMatrix3d> supercell;
+  int v=(int)(maxvol/MAX(1,lat.atom_pos.get_size()));
+  if (readcell) {
+    ifstream cellfile("sqscell.out");
+    int nc=0;
+    cellfile >> nc;
+    supercell.resize(nc);
+    for (int i=0; i<supercell.get_size(); i++) {
+      read_cell(&(supercell(i)),cellfile);
+    }
+  }
+  else {
+    find_supercells(&supercell, v, v, lat.cell, pointgroup);
+    ofstream cellfile("sqscell.out");
+    cellfile.setf(ios::fixed);
+    cellfile.precision(sigdig);
+    cellfile << supercell.get_size() << endl << endl;
+    for (int i=0; i<supercell.get_size(); i++) {
+      supercell(i)=find_symmetric_cell(supercell(i));
+      write_axes(supercell(i),cellfile,0);
+      cellfile << endl;
+    }
+  }
+
+  rndseed(seed);
+
+  Array<SupercellData> mc(supercell.get_size());
+  SupercellData best;
+  best.obj=MAXFLOAT;
+  int cc=0;
+
+  logfile << "Initializing random supercells..." << endl;
+  for (int c=0; c<supercell.get_size(); c++) {
+    mc(c).str.cell=supercell(c);
+    find_all_atom_in_supercell(&(mc(c).str.atom_pos),
+		 &(mc(c).str.atom_type),lat.atom_pos,
+		 comp,
+		 lat.cell, mc(c).str.cell);
+    mc(c).nbcomp=mc(c).str.atom_type;
+    for (int i=0; i<mc(c).str.atom_type.get_size(); i++) {
+      if (mc(c).str.atom_type(i)==1) {
+	mc(c).str.atom_type(i)=0;
+      }
+      else {
+	mc(c).str.atom_type(i)=random(mc(c).nbcomp(i));
+      }
+    }
+    calc_all_corr(&(mc(c).corr),mc(c).str,eqclus,lat.cell,*pcorrfunc);
+    mc(c).obj=calc_objective_func(mc(c).corr,tcorr,mysqstol,weightdist,diam);
+    if (mc(c).obj<best.obj) {
+      best=mc(c);
+      cc=c;
+    }
+  }
+  logfile << "Initialization done." << endl;
+
+  int tic=0;
+  Real T=1.;
+  Real obj=best.obj;
+  best.obj=obj+1.;
+  while (1) {
+    if (obj<best.obj) {
+ cerr << "BBBBBBBBBBBBBBBBBBBBBBBBBBBBB" << endl;
+      best=mc(cc);
+      ofstream strfile;
+      open_numbered_file(strfile, "bestsqs",ip,".out");
+      strfile.setf(ios::fixed);
+      strfile.precision(sigdig);
+      write_structure(best.str,lat,site_type_list,atom_label,axes,strfile);
+      ofstream corrfile;
+      open_numbered_file(corrfile, "bestcorr",ip,".out");
+      corrfile.setf(ios::fixed);
+      corrfile.precision(sigdig);
+      for (int t=0; t<best.corr.get_size(); t++) {
+	corrfile << best.corr(t) << endl;
+      }
+      logfile << best.obj << endl;
+    }
+
+    if (tic==0) {
+      ifstream tempfile("temp.in");
+      if (!tempfile) {ERRORQUIT("Unable to open temp.in file containing the current temperature.");}
+      tempfile >> T;
+      if (file_exists("stopsqs")) {break;}
+      tic=maxtic;
+    }
+    int newcc=random(mc.get_size());
+    //    int doswap=0;
+    //    if (match_point(mc(newcc).corr,tcorr,mysqstol,diam)) {doswap=1;}
+    int at;
+    do {
+      at=random(mc(newcc).str.atom_type.get_size());
+    } while (mc(newcc).nbcomp(at)<2);
+    int saveat=mc(newcc).str.atom_type(at);
+    mc(newcc).str.atom_type(at)=(saveat+random(mc(newcc).nbcomp(at)-1)) % mc(newcc).nbcomp(at);
+    
+    Array<Real> newcorr;
+    calc_all_corr(&newcorr,mc(newcc).str,eqclus,lat.cell,*pcorrfunc);
+    Real newobj=calc_objective_func(newcorr,tcorr,mysqstol,weightdist,diam);
+  cerr << newcc << " " << best.obj << " " << newobj << " ";
+  for (int t=0; t<newcorr.get_size(); t++) {cerr << newcorr(t) << " ";}
+    if (uniform01() < exp((obj-newobj)/T) ) {
+      mc(newcc).corr=newcorr;
+      mc(newcc).obj=newobj;
+      cc=newcc;
+      obj=newobj;
+  cerr << "A";
+    }
+    else {
+      mc(newcc).str.atom_type(at)=saveat;
+  cerr << "r"; 
+    }
+  cerr << endl << flush;
+    tic--;
+  }
+}
diff --git a/src/mcsqshelp.hlp b/src/mcsqshelp.hlp
new file mode 100644
index 0000000..79da99a
--- /dev/null
+++ b/src/mcsqshelp.hlp
@@ -0,0 +1,142 @@
+This code uses a Monte Carlo algorithm to find a Special Quasirandom Structure (SQS).
+In writing this code, Axel van de Walle benefited from the input of
+Alexey Dick, Dongwon Shin and Yi Wang.
+
+If you use this code in a publication, please cite:
+A. van de Walle, P. Tiwary, M. de Jong, D.L. Olmsted, M. Asta, A. Dick, D. Shin, Y. Wang, L.-Q. Chen, Z.-K. Liu,
+Efficient stochastic generation of special quasirandom structures, Calphad Journal 42, pp. 13-18 (2013)
+
+-> This code requires 2 input files:
+1) A file defining the random state (by default rndstr.in) in a format similar to the lat.in that
+   is needed for maps or corrdump but with partial occupation of the sites (see below).
+2) A cluster file (by default clusters.out), generated, for instance, with the command line:
+   mcsqs -2=... -3=... etc.
+   where -2=... -3=... indicate the range of pairs, triplets etc.
+   The code display the clusters found (format: nb of points, diameter, multiplicity).
+   
+   Internally, this actually calls the command
+   corrdump -l=rndstr.in -ro -noe -nop -clus -2=... -3=...  ; getclus
+      Note that the (new) -ro option allows corrdump to read the same input file as mcsqs (here rndstr.in)
+      The -noe and -nop skip the empty and point clusters that are not used by mcsqs
+      -clus indicates to generate clusters only
+      -2=... -3=... indicate the range of pairs, triplets etc.
+      getclus just indicates to write out the clusters (nb of points, length, multiplicity)
+      See corrdump -h for more info.
+
+When generating SQS, one typically needs to specify the -n=[number of atoms per cell] parameter on the command line.
+
+-> Output files:
+  bestsqs.out
+	The best SQS found so far (in stardard ATAT structure file format - see mmaps -h for a description)
+  bestcorr.out
+	For each of the clusters selected,
+	its number of pointd (1st column)
+	its diameter (2nd column)
+	the correlations of the best SQS found so far (3rd column)
+	along with the target disordered state correlation (4th column)
+	and the difference between the two (5th column).
+  rndstrgrp.out
+	A file containing the same info as the input file defining the random state (rndstr.in),
+	but with symmetrically equivalent sites grouped together and separated by blank lines.
+	(This helps determine which sites can have the same occupations.)
+  mcsqs.log
+	A log file.
+
+The code stops if a perfect match is found (all correlations requested match the disordered state),
+but this may never happen if there are too many clusters in clusters.out or -n (the number of atoms) is too small.
+In any case, the bestsqs.out and bestcorr.out always contain the best solution found so far.
+Stopping the code prematurely if the solution is satisfactory is fine.
+
+-> Optional files:
+  Creating a file called stopsqs stops the code cleanly.
+
+  Creating a file called sqsparam.in (or as specified by the -pf option)
+  with 4 numbers in it allows you to set the -wr, -wn, -wd and -T options during runtime.
+  (for backward compatibility, if 2 numbers are specified, they set the -wr and -T options
+   while the remaining options are set to their defaults.)
+
+  The -rc option lets you specify supercells to use (via a sqscell.out file).
+  Useful if brute force enumeration takes too long.
+  The  sqscell.out usually comes from a previous mcsqs run but you can create it yourself.
+  Note that the sqscell.out file must start with the number supercells you will provide
+  and that supercells must be expressed in multiple of the axes defined in the rndstr.in file
+  (in particular, all numbers entered would typically be integers).
+  [If your are using a version prior to  3.07, these should be entered in cartesian coordinates.]
+
+-> Format of the input file defining the lattice (specified by the -l option)
+
+First, the coordinate system a,b,c is specified, either as
+[a] [b] [c] [alpha] [beta] [gamma]
+or as:
+[ax] [ay] [az]
+[bx] [by] [bz]
+[cx] [cy] [cz]
+Then the lattice vectors u,v,w are listed, expressed in the coordinate system just defined:
+[ua] [ub] [uc]
+[va] [vb] [vc]
+[wa] [wb] [wc]
+Finally, atom positions and types are given, expressed in the same coordinate system
+as the lattice vectors:
+[atom1a] [atom1b] [atom1c] [atomtype11]=[occupation11],[atomtype12]=[occupation12],...
+[atom2a] [atom2b] [atom2c] [atomtype21]=[occupation21],[atomtype22]=[occupation22],...
+etc.
+
+Examples:
+
+The fcc lattice of the Cu-Au system; request for an SQS at composition 0.5:
+3.8 3.8 3.8 90 90 90
+0   0.5 0.5
+0.5 0   0.5
+0.5 0.5 0
+0 0 0 Cu=0.5,Au=0.5
+
+A lattice for the Li_x Co_y Al_(1-y) O_2 system; request for an SQS
+with different composition on each sublattice:
+ 0.707 0.707 6.928 90 90 120
+ 0.3333  0.6667 0.3333
+-0.6667 -0.3333 0.3333
+ 0.3333 -0.3333 0.3333
+ 0       0      0       Li=0.75,Vac=0.25
+ 0.3333  0.6667 0.0833  O
+ 0.6667  0.3333 0.1667  Co=0.25,Ni=0.25,Al=0.5
+ 0       0      0.25    O
+
+Please note that sites that are equivalent by symmetry must have the same occupation.
+The file rndstrgrp.out can help you figure out which sites are equivalent.
+If you want override this, you can simply use slightly different species labels (e.g. Fe_a,Fe_b) on the
+sites whose occupation must differ, even though these sites are a priori equivalent.
+Using different labels forces the code to consider the sites as inequivalent.
+
+-> The objective function used is:
+
+(sum (absolute difference from the disordered state correlations)*exp(-wd*(diameter of cluster))*(wn^(nb of points in cluster-2)))
+/
+(normalization for weights to sum up to 1 over clusters bigger than the smallest nonmatching cluster)
+
+-sum over p wr* wn^(p-2)*(diameter of the smallest cluster of p points of less whose correlation does not match the disordered state)
+
+The wr, wn and wd are set through the -wr,-wn and -wd options respectively (or as the 3 first numbers of in the sqsparam.in file).
+The diameter of a cluster is the length of the longest pair contained in a cluster (normalized by nearest-neighbor distance).
+
+See routine calc_objective_func in mcsqs.c++ for a more precise description.
+
+This objective function reflect researchers' desire to perfectly match all correlation up to some range.
+Adding the absolute difference serves to guide the algorithm in the right direction to extend the range
+of perfect match.
+
+This objective function is a generalization of the one found in the Calphad paper cited above (reduces to it for wn=1 and wd=0, the defaults).
+
+-> Post-processing
+
+If you have obtained an SQS and would like to see how good/bad the correlations you have NOT included
+in the objective function are, you can use a command of the form:
+   corrdump -l=rndstr.in -ro -noe -2=... -3=... -s=bestsqs.out
+and compare to the output (for a perfectly random solid solution) of
+   corrdump -l=rndstr.in -ro -noe -2=... -3=... -s=bestsqs.out -rnd
+
+Beware that the above commands overwrite the clusters.out file.
+Make sure to NOT include the -nop option (which is incompatible with the -rnd option).
+
+The getclus command is useful to get a summary of what the clusters are (number of points, diameter, multiplicity).
+
+<
\ No newline at end of file
diff --git a/src/memc2.c++ b/src/memc2.c++
new file mode 100644
index 0000000..e8a679a
--- /dev/null
+++ b/src/memc2.c++
@@ -0,0 +1,890 @@
+#include <fstream.h>
+#include <strstream.h>
+#include "mmclib.h"
+#include "parse.h"
+#include "getvalue.h"
+#include "lstsqr.h"
+#include "version.h"
+#include "mteci.h"
+#include "equil.h"
+#include "kmeci.h"
+#include "plugin.h"
+#include "calcmf.h"
+#include "multipoly.h"
+#include "chull.h"
+
+extern char *helpstring;
+
+GenericPlugIn<KSpaceECI> *GenericPlugIn<KSpaceECI>::list=NULL;
+
+void print_vector(ostream &file, const Array<Real> &v, const char *delim) {
+  for (int i=0; i<v.get_size(); i++) {
+    file << v(i) << delim;
+  }
+}
+
+//ofstream debugfile("lrodebug.out");
+
+Real linlro(Real lro) {
+  return (log(1./lro-1.));
+}
+
+Real check_in_phase(const LinkedList<Array<Real> > &kept_control, const LinkedList<Real> &kept_lro, const Array<Real> &cur_control, Real cur_lro) {
+  const int pow_limit=6;
+  Array<Real> y;
+  LinkedList_to_Array(&y,kept_lro);
+  for (int i=0; i<y.get_size(); i++) {y(i)=linlro(y(i));}
+  Real best_cv=MAXFLOAT;
+  int best_pow=-1;
+  Array2d<Real> best_x;
+  LinearInequality ineq(cur_control.get_size());
+  LinkedList<LinearInequality> ineqlist;
+  ineqlist << &ineq;
+  one_array(&ineq.v);
+  Array<Real> max_pow;
+  int nb_kept=kept_control.get_size();
+  int cur_pow=0;
+  while (1) {
+    ineq.c=(Real)cur_pow;
+    product(&max_pow,ineq.v,ineq.c);
+    MultiDimPoly poly(max_pow,ineqlist);
+    if (poly.get_dim_param()>(nb_kept-2) || cur_pow>pow_limit) break;
+    Array<Real> param(poly.get_dim_param());
+    zero_array(&param);
+    Array2d<Real> x(nb_kept,poly.get_dim_param());
+    LinkedListIterator<Array<Real> > ic(kept_control);
+    for (int i=0; ic; i++, ic++) {
+      for (int j=0; j<poly.get_dim_param(); j++) {
+	param(j)=1.;
+	x(i,j)=poly.eval(param,*ic);
+	param(j)=0.;
+      }
+    }
+    Real cv=calc_cv(x,y);
+    //    debugfile << "pow=" << cur_pow << endl;
+    if (cv<best_cv) {
+      best_cv=cv;
+      best_pow=cur_pow;
+      best_x=x;
+    }
+    cur_pow++;
+  }
+  //  cerr << "pow=" << best_pow << endl;
+  if (best_pow==-1) {
+    ineqlist.detach_all();
+    return 0.;
+  }
+  ineq.c=(Real)best_pow;
+  product(&max_pow,ineq.v,ineq.c);
+  MultiDimPoly poly(max_pow,ineqlist);
+
+  Array<Real> beta,yhat,e,tmp;
+  Array2d<Real> var;
+  calc_ols(&beta,best_x,y);
+  calc_ols_var(&var,best_x,y);
+  Array<Real> xpow;
+  poly.eval_powers(&xpow,cur_control);
+  product(&tmp,var,xpow);
+  Real varp=inner_product(xpow,tmp);
+
+  product(&yhat,best_x,beta);
+  diff(&e,y,yhat);
+  //  cerr << "VAR=" << sqrt(varp) << " " << sqrt(inner_product(e,e)/(Real)(e.get_size()-beta.get_size())) << endl;
+  Real sigma=sqrt(varp + inner_product(e,e)/(Real)(e.get_size()-beta.get_size()));
+
+  Real cur_lro_hat=poly.eval(beta,cur_control);
+  Real t=fabs(cur_lro_hat-linlro(cur_lro))/sigma;
+  ineqlist.detach_all();
+  return t;
+}
+
+int main(int argc, char *argv[]) {
+  // set defaults for all parameters;
+  char *delim="\t";
+  int help=0;
+  Real enclosed_radius=0.;
+  char *controlfilename="control.in";
+  int n_equil=-1;
+  int n_step=-1;
+  Real t_prec=0.;
+  int which_col=1;
+  Real mf_thresh=-1.;
+  int mf_thresh_col=0;
+  int init_gs=-2;
+  Real phi0=MAXFLOAT;
+  Real threshold=3.;
+  int flip_span=-1;
+  int flip_min_nb=0;
+  int rnd_walk=0;
+  int sigdig=6;
+  int quiet=0;
+  char *outfile="mc.out";
+  char *snapshotfile="mcsnapshot.out";
+  char *snapshotnumfile="";
+  Real kboltzman=1.;
+  int keV=0;
+  int seed=0;
+  int droplast=0;
+  int addmux=0;
+  int half_shift=0;
+  int include_last=0;
+  char *conc_axes="";
+  char *corrfunc_label="trigo";
+  Real fdT=1e-2;
+  Real fdmu=1e-2;
+  char *my_init_str="";
+  char *kspace_labels="";
+
+  // parse command line;
+  AskStruct options[]={
+    {"","Multicomponent Eazy Monte Carlo Code " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-h","Help",BOOLVAL,&help},
+    {"-er","Set the system  size so that a sphere of that radius must fit inside the simulation cell",REALVAL,&enclosed_radius},
+    {"-cf","Control file specifying the ranges of temperature and chem. pot. scanned (default: control.in)",STRINGVAL,&controlfilename},
+    {"-eq","Number of equilibration passes",INTVAL,&n_equil},
+    {"-n","Number of averaging passes",INTVAL,&n_step},
+    {"-tp","Target precision (optional, replaces -n and -eq)",REALVAL,&t_prec},
+    {"-aq","Quantity that must meet the tolerance specified by -tp. "
+           "1: energy (default), 2: long-range order, 3-: point correlations",INTVAL,&which_col},
+    {"-gs","which ground state to use as initial config (-gs=-1 to use random state)",INTVAL,&init_gs},
+    {"-k","Boltzman's constant (conversion factor from T to energy)",REALVAL,&kboltzman},
+    {"-keV","Set Boltzman's constant to 8.617e-5 so that temperature is in K when energy is in eV",BOOLVAL,&keV},
+    {"-g2c","Convert output to canonical rather than grand-canonical quantities",BOOLVAL,&addmux},
+    {"-phi0","initial (grand) canonical potential (default: from mean field approx.)",REALVAL,&phi0},
+    {"-tstat","Critical value of the test for discontinuity",REALVAL,&threshold},
+    {"-mft","Mean field threshold (if |lte-mf|<mft, use mf values instead of mc)",REALVAL,&mf_thresh},
+    {"-mftq","Quantity that must meet the tolerance specified by -mft."
+           "0: phi (default) , 1: energy , 2: long-range order, 3-: concentrations",INTVAL,&mf_thresh_col},
+    {"-sigdig","Number of significant digits printed",INTVAL,&sigdig},
+    {"-q","Quiet (do not write to stdout)",BOOLVAL,&quiet},
+    {"-o","Output file (default: mc.out)",STRINGVAL,&outfile},
+    {"-oss","Output snapshot file (default: mcsnapshot.out)",STRINGVAL,&snapshotfile},
+    {"-opss","Output periodic snapshot files (default: do not write)",STRINGVAL,&snapshotnumfile},
+    {"-sd","Seed for random number generation (default: use clock)",INTVAL,&seed},
+    {"-dl","Drop the last data point of each inner loop (after the phase transition occured)",BOOLVAL,&droplast},
+    {"-is","File name containing a user-specified initial configuration (replaces -gs)",STRINGVAL,&my_init_str},
+    {"-hf","Shift all coordinates by half a grid point in scan (e.g. 2 steps in [0,1] give 0.25,0.75 instead of 0,0.5)",BOOLVAL,&half_shift},
+    {"-il","Include last coordinate in scan (e.g. 3 steps in [0,1] gives 0,0.5,1 instead of 0,0.333,0.666)",BOOLVAL,&include_last},
+    {"-ts","Triangular scanning. Specify list of composition axes (e.g. -ts=1,2).",STRINGVAL,&conc_axes},
+    {"-crf","Select correlation functions (default: trigo)",STRINGVAL,&corrfunc_label},
+    {"-df","Max distance between flips (in unit cells) in grand-canonical mode",INTVAL,&flip_span},
+    {"-mf","Minimum number of flips in grand-canonical mode (experimental)",INTVAL,&flip_min_nb},
+    {"-rw","Use random walk algorithm (experimental)",BOOLVAL,&rnd_walk},
+    {"-fdT","Temperature step for finite differences",REALVAL,&fdT},
+    {"-fdmu","Chemical potential step for finite differences",REALVAL,&fdmu},
+    {"-ks","Specify how k space ECI are calculated (e.g. -ks=cs).",STRINGVAL,&kspace_labels}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (help) {
+    cout << helpstring;
+    exit(1);
+  }
+
+  // check and fix conflicts between options;
+  if (strlen(my_init_str)>0) {
+    init_gs=-1;
+  }
+
+  if (keV) {kboltzman=8.617e-5;}
+
+  if (init_gs==-2)       ERRORQUIT("Specify -gs");
+  if (! ((n_equil!=-1 && n_step!=-1) || t_prec>0.)) ERRORQUIT("Specify either (-eq and -n) or -tp");
+  if (t_prec>0. && n_equil==-1) {n_equil=0;}
+  if ( t_prec<0. ) ERRORQUIT("-tp value must be positive");
+
+  rndseed(seed);
+  int snapshotnum=0;
+
+  // read the lattice file and do some error checking;
+  Structure lattice;
+  Array<Arrayint> labellookup;
+  Array<AutoString> label;
+  rMatrix3d axes;
+  {
+    ifstream latticefile("lat.in");
+    if (!latticefile) ERRORQUIT("Unable to open lat.in");
+    parse_lattice_file(&lattice.cell, &lattice.atom_pos, &lattice.atom_type, &labellookup, &label, latticefile, &axes);
+    wrap_inside_cell(&lattice.atom_pos,lattice.atom_pos,lattice.cell);
+  }
+
+  // initialize a table of correlation functions;
+  if (!check_plug_in(CorrFuncTable(),corrfunc_label)) {
+    ERRORQUIT("Aborting");
+  }
+  CorrFuncTable *pcorrfunc=GenericPlugIn<CorrFuncTable>::create(corrfunc_label);
+  pcorrfunc->init_from_site_type_list(labellookup);
+
+  if (!quiet) {
+    cerr << "Species:" << endl;
+    for (int i=0; i<label.get_size(); i++) {
+      cerr << label(i) << " ";
+    }
+    cerr << endl;
+  }
+
+  // Find spacegroup of the parent lattice;
+  SpaceGroup spacegroup;
+  spacegroup.cell=lattice.cell;
+  find_spacegroup(&spacegroup.point_op,&spacegroup.trans,lattice.cell,lattice.atom_pos,lattice.atom_type);
+  if (contains_pure_translations(spacegroup.point_op,spacegroup.trans)) {
+    cerr << "Warning: unit cell is not primitive." << endl;
+  }
+
+  // setup matrices for conversion between correlations and concentrations;
+  Array2d<Real> concmat;
+  Array2d<Real> corr_to_conc;
+  Array2d<Real> conc_to_fullconc;
+  Array2d<Real> corr_to_fullconc;
+  Array<Real> conc_to_fullconc_c;
+  Array<Real> pt_mult;
+  calc_corr_to_conc(&concmat,lattice,labellookup,spacegroup,*pcorrfunc,&pt_mult);
+  //  cerr << concmat << endl;
+  extract_nonredundant(&corr_to_conc,&conc_to_fullconc,&conc_to_fullconc_c, concmat);
+  product(&corr_to_fullconc,conc_to_fullconc,corr_to_conc);
+  //  cerr << "PTMULT" << pt_mult << endl;
+  //  cerr << corr_to_fullconc << endl;
+  //  cerr << conc_to_fullconc_c << endl;
+
+  // check for sites with multiple possible species;
+  int nbsite=0;
+  for (nbsite=0; nbsite<lattice.atom_pos.get_size(); nbsite++) {
+    if (labellookup(lattice.atom_type(nbsite)).get_size()==1) break;
+  }
+  if (nbsite==0) ERRORQUIT("Need at least one site with multiple species in lattice file.");
+  // extract only sites with multiple possible species since other sites useless for MC;
+  Structure lattice_only;
+  lattice_only.cell=lattice.cell;
+  lattice_only.atom_pos.resize(nbsite);
+  lattice_only.atom_type.resize(nbsite);
+  for (int i=0; i<lattice_only.atom_pos.get_size(); i++) {
+    lattice_only.atom_pos(i) =lattice.atom_pos(i);
+    lattice_only.atom_type(i)=lattice.atom_type(i);
+  }
+
+  // read clusters;
+  LinkedList<MultiCluster> clusterlist;
+  {
+    ifstream clusterfile("clusters.out");
+    if (!clusterfile) ERRORQUIT("Unable to open clusters.out");
+    Real maxlen=read_clusters_and_eci(&clusterlist,NULL,clusterfile,clusterfile,axes);
+    if (enclosed_radius==0) enclosed_radius=maxlen;
+  }
+
+  // read the (possibly temperature-dependent) ECI;
+  PolyInterpolatorBig<Array<Real> > teci;
+  PolyInterpolatorBig<Array<Real> > teeci;
+  read_t_dep_eci_file(&teci,&teeci,clusterlist.get_size(),kboltzman);
+
+  // Write the file describing the columns of the output file;
+  {
+    int c=0;
+    ofstream file("mcheader.out");
+    c++; file << c << ":T" << endl;
+    for (int i=0; i<label.get_size(); i++) {
+      c++; file << c << ":mu(" << label(i) << ")" << endl;
+    }
+    const char *methodname[]={"lte","mf","mc"};
+    for (int m=0; m<3; m++) {
+      c++; file << c << (addmux ? ":F_" : ":phi_") << methodname[m] << endl;
+      c++; file << c << (addmux ? ":E_" : ":Egc_") << methodname[m] << endl;
+      c++; file << c << ":lro_" << methodname[m] << endl;
+      for (int i=0; i<label.get_size(); i++) {
+	c++; file << c << ":x_" << methodname[m] << "(" << label(i) << ")" << endl;
+      }
+    }
+    c++; file << c << ":use_mf" << endl;
+    LinkedListIterator<MultiCluster> ic(clusterlist);
+    for ( ; ic; ic++) {
+      c++; file << c << ":corr_" << ic->clus.get_size() << "_" << get_cluster_length(ic->clus) << endl;
+    }
+  }
+
+  // read the ground state structures;
+  Array<Structure> gs_list;
+  {
+    ifstream strfile("gs_str.out");
+    if (!strfile) ERRORQUIT("Unable to open gs_str.out");
+    LinkedList<Structure> gs_llist;
+    while (!strfile.eof()) {
+      Structure str;
+      parse_structure_file(&str.cell,&str.atom_pos,&str.atom_type,label,strfile);
+      if (!fix_atom_type(&str, lattice, labellookup,1)) ERRORQUIT("Error reading gs_str.out");
+      skip_to_next_structure(strfile);
+      wrap_inside_cell(&str.atom_pos,str.atom_pos,str.cell);
+      gs_llist << new Structure(str);
+    }
+    LinkedList_to_Array(&gs_list,gs_llist);
+  }
+  int nb_gs=gs_list.get_size();
+
+  // setup the initial configuration;
+  if (init_gs>=nb_gs || init_gs<-1) ERRORQUIT("-gs option is out of range.");
+  Structure disordered=lattice_only;
+  for (int i=0; i<disordered.atom_type.get_size(); i++) {
+    disordered.atom_type(i)=-1;
+  }
+  Structure *p_init_str,*my_p_init_str;
+  // either disordered alloy or ground state config;
+  p_init_str=(init_gs==-1 ? &disordered : &gs_list(init_gs));
+  Structure mystr;
+  if (strlen(my_init_str)>0) {
+    // or user-specified;
+    ifstream strfile(my_init_str);
+    if (!strfile) ERRORQUIT("Unable to open initial structure file");
+    parse_structure_file(&mystr.cell,&mystr.atom_pos,&mystr.atom_type,label,strfile);
+    if (!fix_atom_type(&mystr, lattice, labellookup,1)) ERRORQUIT("Error reading initial structure file");
+    wrap_inside_cell(&mystr.atom_pos,mystr.atom_pos,mystr.cell);
+    my_p_init_str=&mystr;
+  }
+  else {
+    my_p_init_str=p_init_str;
+  }
+
+  // figure out the right supercell;
+  iVector3d simple_supercell;
+  find_common_simple_supercell(&simple_supercell,lattice_only.cell,my_p_init_str->cell);
+  rMatrix3d mat_simple_supercell;
+  mat_simple_supercell.diag(to_real(simple_supercell));
+  iVector3d fit_sphere;
+  fit_sphere=find_sphere_bounding_box(lattice_only.cell*mat_simple_supercell,2.*enclosed_radius);
+  for (int i=0; i<3; i++) {
+    simple_supercell(i)*=fit_sphere(i);
+  }
+  if (!quiet) cout << "Supercell size: " << simple_supercell << endl;
+
+  // create the Monte Carlo object;
+  MultiMonteCarlo *pmc;
+  MultiKSpaceECI multi_kspace_eci;
+  // if plug-in for k-space method specified, use it;
+  if (strlen(kspace_labels)>0) {
+    if (!check_plug_in(KSpaceECI(),kspace_labels)) {
+      ERRORQUIT("Aborting");
+    }
+    make_plug_in_list(&multi_kspace_eci, kspace_labels);
+    LinkedListIterator<KSpaceECI> i(multi_kspace_eci);
+    for (; i; i++) {
+      i->init(lattice_only,labellookup,label, simple_supercell, *pcorrfunc);
+    }
+    pmc=new KSpaceMultiMonteCarlo(lattice_only,labellookup,simple_supercell,spacegroup,clusterlist,*pcorrfunc,&multi_kspace_eci);
+  }
+  else {
+    pmc=new MultiMonteCarlo(lattice_only,labellookup,simple_supercell,spacegroup,clusterlist,*pcorrfunc);
+  }
+
+  // find all combinations of spin flips allowed by  constrains;
+  int flipmode=1;
+  if (file_exists("conccons.in")) {
+    ifstream file("conccons.in");
+    LinkedList<LinearInequality> eq_list;
+    read_equalities(&eq_list,label,file);
+    Array2d<Real> conc_cons;
+    ineq_list_to_Array(&conc_cons,NULL,eq_list);
+    Array2d<Real> corr_cons;
+    product(&corr_cons,conc_cons,corr_to_fullconc);
+    pmc->find_all_allowed_flips(corr_cons,iVector3d(flip_span,flip_span,flip_span),flip_min_nb);
+    flipmode=0;
+  }
+
+
+  // create object providing thermo properties using mean-field approx;
+  CalcMeanField *pmf;
+  if (strlen(my_init_str)==0 && init_gs!=-1) {
+    pmf=new CalcMeanField(lattice_only, labellookup, *my_p_init_str, spacegroup, clusterlist, *pcorrfunc);
+  }
+  else {
+    pmf=NULL;
+    cerr << "Warning: Mean field approximation output turned off because -is=... option or -gs=-1 option is specified." << endl;
+  }
+
+  // find reference energy scale (to make some numerical parameters less system-dependent);
+  Real Escale=0.;
+  {
+    Array<Real> eci,mult;
+    pmc->get_cluster_mult(&mult);
+    teci.interpol(&eci,0.);
+    for (int i=0; i<eci.get_size(); i++) {
+      Escale+=mult(i)*fabs(eci(i));
+    }
+  }
+
+  ofstream mcfile(outfile);
+
+  if (!rnd_walk) { // do standard grid scan;
+    // first setup the grid;
+    Array<Real> control_org;
+    Array<Real> maxdiv;
+    Array2d<Real> dcontrol;
+    {
+      LinkedList<Array<Real> > dcontrol_list;
+      LinkedList<Real> maxdiv_list;
+      ifstream controlfile(controlfilename);
+      if (!controlfile) {
+	cerr << "Error reading control file: " << controlfilename << endl;
+	ERRORQUIT("Either create file or specify other file with -cf option.");
+      }
+      while (skip_delim(controlfile)) {
+	Array<Real> cur_cont(label.get_size()+1);
+	for (int i=0; i<cur_cont.get_size(); i++) {
+	  controlfile >> cur_cont(i);
+	}
+	cur_cont(0)*=kboltzman;
+	if (control_org.get_size()==0) {
+	  control_org=cur_cont;
+	}
+	else {
+	  Real curmaxdiv;
+	  controlfile >> curmaxdiv;
+	  maxdiv_list << new Real(fabs(curmaxdiv));
+	  diff(&cur_cont,cur_cont,control_org);
+	  product(&cur_cont,cur_cont,sgn(curmaxdiv)/MAX(fabs(curmaxdiv)-(include_last ? 1. : 0.),1.));
+	  dcontrol_list << new Array<Real>(cur_cont);
+	}
+      }
+      LinkedList_to_Array(&maxdiv,maxdiv_list);
+      dcontrol.resize(control_org.get_size(),dcontrol_list.get_size());
+      LinkedListIterator<Array<Real> > idc(dcontrol_list);
+      for (int i=0; idc; i++,idc++) {
+	for (int j=0; j<control_org.get_size(); j++) {
+	  dcontrol(j,i)=(*idc)(j);
+	}
+      }
+      if (half_shift) {
+        Array<Real> half(dcontrol_list.get_size());
+	for (int i=0; i<half.get_size(); i++) {half(i)=0.5;}
+	Array<Real> control_org_shift;
+	product(&control_org_shift,dcontrol,half);
+	sum(&control_org,control_org,control_org_shift);
+      }
+    }
+    
+    Array<int> conc_axes_a;
+    {
+      LinkedList<int> conc_axes_list;
+      istrstream line(conc_axes);
+      while (!line.eof()) {
+	int i=-1;
+	line >> i;
+	if (i==-1) break;
+	conc_axes_list << new int(i-1);
+	skip_delim(line,",; ");
+      }
+      LinkedList_to_Array(&conc_axes_a,conc_axes_list);
+    }
+    
+    Array<LinkedList<Real> > lro_list(maxdiv.get_size());
+    Array<Real> phi(maxdiv.get_size());
+    
+    MultiDimIterator<Array<Real> > curpt(maxdiv);
+    while (curpt) {
+      Real sumc=0.;
+      for (int a=0; a<conc_axes_a.get_size(); a++) {
+	sumc+=((Array<Real> &)curpt)(conc_axes_a(a))/maxdiv(conc_axes_a(a));
+      }
+      if (sumc > 1.+zero_tolerance) {
+	curpt++;
+	continue;
+      }
+      
+      if (((Array<Real> &)curpt)(0)==0) {
+	pmc->init_structure(*my_p_init_str);
+      }
+      
+      Array<Real> cur_control;
+      product(&cur_control,dcontrol,curpt);
+      sum(&cur_control,cur_control,control_org);
+      Real T=cur_control(0);
+      Array<Real> full_mu;
+      extract_elements(&full_mu,cur_control,1,cur_control.get_size());
+      Array<Real> mu;
+      product(&mu,full_mu,corr_to_fullconc);
+      Real muxc=inner_product(full_mu,conc_to_fullconc_c);
+      
+      Array<Real> eci;
+      teci.interpol(&eci,T);
+      
+      const int phi_offset=0;
+      const int E_offset=1;
+      const int lro_offset=2;
+      const int x_offset=3;
+      
+      Array<Real> lte_val(3+conc_to_fullconc_c.get_size());
+      zero_array(&lte_val);
+      if (pmf) {
+	pmf->set_eci(eci);
+	pmf->set_LTE(1);
+	lte_val(phi_offset)=pmf->set_get_phi(T,mu)-muxc;
+	lte_val(lro_offset)=pmf->get_lro();
+	lte_val(E_offset)=calc_E_from_phi(pmf,teci,T,mu,fdT*Escale)-muxc;
+	Array<Real> x_lte,ptcorr_lte;
+	pmf->set_eci(eci);
+	calc_conc_from_phi(&ptcorr_lte, pmf,T,mu,fdmu*Escale);
+
+	//Array<Real> mult_ptcorr_lte;
+	//product_diag(&mult_ptcorr_lte,pt_mult,ptcorr_lte);
+	//product(&x_lte,corr_to_fullconc,mult_ptcorr_lte);
+	product(&x_lte,corr_to_fullconc,ptcorr_lte);
+	sum(&x_lte,x_lte,conc_to_fullconc_c);
+	extract_elements(&lte_val, x_offset,x_lte,0,x_lte.get_size());
+	if (addmux) {
+	  Real mux=inner_product(full_mu,x_lte);
+	  lte_val(phi_offset)+=mux;
+	  lte_val(E_offset)+=mux;
+	}
+      }
+      
+      Array<Real> mf_val(3+conc_to_fullconc_c.get_size());
+      zero_array(&mf_val);
+      if (pmf) {
+	pmf->set_eci(eci);
+	pmf->set_LTE(0);
+	mf_val(phi_offset)=pmf->set_get_phi(T,mu)-muxc;
+	mf_val(lro_offset)=pmf->get_lro();
+	mf_val(E_offset)=calc_E_from_phi(pmf,teci,T,mu,fdT*Escale)-muxc;
+	Array<Real> x_mf,ptcorr_mf;
+	pmf->set_eci(eci);
+	calc_conc_from_phi(&ptcorr_mf, pmf,T,mu,fdmu*Escale);
+
+	//Array<Real> mult_ptcorr_mf;
+	//product_diag(&mult_ptcorr_mf,pt_mult,ptcorr_mf);
+	//product(&x_mf,corr_to_fullconc,mult_ptcorr_mf);
+	product(&x_mf,corr_to_fullconc,ptcorr_mf);
+	sum(&x_mf,x_mf,conc_to_fullconc_c);
+	extract_elements(&mf_val, x_offset,x_mf,0,x_mf.get_size());
+	if (addmux) {
+	  Real mux=inner_product(full_mu,x_mf);
+	  mf_val(phi_offset)+=mux;
+	  mf_val(E_offset)+=mux;
+	}
+      }
+      
+      int do_quick=(fabs(lte_val(mf_thresh_col)-mf_val(mf_thresh_col))<mf_thresh);
+      
+      Array<Real> mc_val(3+conc_to_fullconc_c.get_size());
+      pmc->set_eci(eci);
+      pmc->set_T_mu(T,mu);
+      
+      GenericAccumulator *paccum;
+      if (do_quick) {
+	paccum=create_accum(0,0.,0);
+      } else {
+	if (((Array<Real> &)curpt)(0)==0) {
+	  pmc->run(n_equil,flipmode);
+	}
+	paccum=create_accum(n_step,t_prec,which_col-1);
+      }
+      run_mc(paccum,pmc,flipmode);
+      if (strlen(snapshotnumfile)>0) {
+	AutoString snapshotnumfilec(snapshotnumfile);
+	char *pdot=strchr(snapshotnumfilec,'.');
+	if (pdot) {
+	  ostrstream num;
+	  num << snapshotnum << '\0';
+	  const char *pnum=num.str();
+	  strcpy(pdot-strlen(pnum),pnum);
+	  *pdot='.';
+	  ofstream file(snapshotnumfilec);
+	  file.setf(ios::fixed);
+	  file.precision(sigdig);
+	  pmc->view(labellookup,label,file,axes);
+	  snapshotnum++;
+	}
+      }
+      const Array<Real> &mcdata=paccum->get_mean();
+      const Array<Real> &mcdata2=paccum->get_var();
+      
+      mc_val(E_offset)=mcdata(0)-muxc;
+      mc_val(lro_offset)=1.-mcdata(1);
+      Array<Real> corr,mult;
+      extract_elements(&corr,mcdata,2+mu.get_size(),2+mu.get_size()+eci.get_size());
+      pmc->get_cluster_mult(&mult);
+      fix_energy(&(mc_val(E_offset)), mult,corr,teci,T);
+      
+      Array<Real> x_mc,ptcorr_mc;
+      extract_elements(&ptcorr_mc,mcdata,2,2+mu.get_size());
+
+      //Array<Real> mult_ptcorr_mc;
+      //product_diag(&mult_ptcorr_mc,pt_mult,ptcorr_mc);
+      product(&x_mc,corr_to_fullconc,ptcorr_mc);
+      sum(&x_mc,x_mc,conc_to_fullconc_c);
+      extract_elements(&mc_val, x_offset,x_mc,0,x_mc.get_size());
+      
+      delete paccum;
+      
+      int looplevel=0;
+      while (looplevel<maxdiv.get_size()) {
+	if (((Array<Real> &)curpt)(looplevel)!=0) break;
+	looplevel++;
+      }
+      
+      if (init_gs==-1) {
+	lte_val(lro_offset)=0.;
+	mf_val(lro_offset)=0.;
+	mc_val(lro_offset)=0.;
+      }
+      
+      if (looplevel==maxdiv.get_size()) {
+	for (int ll=0; ll<phi.get_size(); ll++) {
+	  phi(ll)=(phi0==MAXFLOAT ? mf_val(phi_offset) : phi0);
+	}
+      } else {
+	Array<Real> dphi(x_mc.get_size()+1);
+	dphi(0)=-(mc_val(E_offset)-phi(looplevel))/T;
+	for (int i=0; i<x_mc.get_size(); i++) {
+	  dphi(1+i)=-x_mc(i);
+	}
+	Array<Real> dcol;
+	extract_column(&dcol,dcontrol,looplevel);
+	Real new_phi=phi(looplevel)+inner_product(dphi,dcol);
+	if (do_quick) {new_phi=mf_val(phi_offset);}
+	for (int ll=looplevel; ll>=0; ll--) {phi(ll)=new_phi;}
+      }
+      mc_val(phi_offset)=phi(0);
+
+      if (addmux) {
+	Real mux=inner_product(full_mu,x_mc);
+	mc_val(phi_offset)+=mux;
+	mc_val(E_offset)+=mux;
+      }
+      
+      if (do_quick) {mc_val=mf_val;}
+      
+      for (int ll=looplevel-1; ll>=0; ll--) {
+	lro_list(ll).delete_all();
+      }
+      int quitloop=0;
+      if (looplevel<maxdiv.get_size()) {
+	Array<Real> lro_array;
+	int ll=looplevel;
+	do {
+	  LinkedList_to_Array(&lro_array,lro_list(ll));
+	  if (lro_array.get_size()>=3) break;
+	  ll++;
+	} while (ll<lro_list.get_size());
+	Real tt;
+	quitloop=(threshold!=0 && (tt=detect_discontinuity(lro_array,mc_val(lro_offset)))>threshold);
+	// cout << lro_array.get_size() << " " << ll << " " << tt << endl;
+      }
+      
+      if (!(droplast && quitloop)) {
+	ostrstream line;
+	line.setf(ios::fixed);
+	line.precision(sigdig);
+	if (((Array<Real> &)curpt)(0)==0) { line << endl; }
+	line << T/kboltzman << delim;
+	print_vector(line,full_mu,delim);
+	print_vector(line,lte_val,delim);
+	print_vector(line,mf_val,delim);
+	print_vector(line,mc_val,delim);
+	line << do_quick << delim;
+	print_vector(line,corr,delim);
+	line << endl << '\0';
+	mcfile << line.str() << flush;
+	if (!quiet) {cout << line.str() << flush;}
+      }
+      if (quitloop) {
+	curpt.bump_up(looplevel);
+      }
+      else {
+	if (looplevel==maxdiv.get_size()) {looplevel--;}
+	for (int ll=looplevel; ll>=0; ll--) {
+	  lro_list(ll) << new Real(mc_val(lro_offset));
+	}
+	curpt++;
+      }
+    }
+    {
+      ofstream file(snapshotfile);
+      file.setf(ios::fixed);
+      file.precision(sigdig);
+      pmc->view(labellookup,label,file,axes);
+    }
+  }
+  else { //randomwalk algorithm;
+    Array<Real> org_control(label.get_size()+1);
+    Array<Real> dcontrol(label.get_size()+1);
+    Array<Real> lim_control(label.get_size()+1);
+    {
+      ifstream controlfile(controlfilename);
+      if (!controlfile) {
+	cerr << "Error reading control file: " << controlfilename << endl;
+	ERRORQUIT("Either create file or specify other file with -cf option.");
+      }
+      for (int i=0; i<org_control.get_size(); i++) {
+	controlfile >> org_control(i);
+      }
+      org_control(0)*=kboltzman;
+      for (int i=0; i<dcontrol.get_size(); i++) {
+	controlfile >> dcontrol(i);
+      }
+      dcontrol(0)*=kboltzman;
+      for (int i=0; i<lim_control.get_size(); i++) {
+	controlfile >> lim_control(i);
+      }
+      lim_control(0)*=kboltzman;
+    }
+
+    if (!pmf) {
+      ERRORQUIT("Cannot use -gs=-1 or -is options with random walk algorithm");
+    }
+    pmc->init_structure(*my_p_init_str);
+
+    Array<Real> cur_control,old_control;
+    old_control=org_control;
+    cur_control=org_control;
+
+    LinkedList<Array<Real> > kept_control;
+    LinkedList<Real> kept_lro;
+
+    while (1) {
+      Real T=cur_control(0);
+      Array<Real> full_mu;
+      extract_elements(&full_mu,cur_control,1,cur_control.get_size());
+      Array<Real> mu;
+      product(&mu,full_mu,corr_to_fullconc);
+      Real muxc=inner_product(full_mu,conc_to_fullconc_c);
+      
+      Array<Real> eci;
+      teci.interpol(&eci,T);
+      
+      const int phi_offset=0;
+      const int E_offset=1;
+      const int lro_offset=2;
+      const int x_offset=3;
+      
+      Array<Real> lte_val(3+conc_to_fullconc_c.get_size());
+      zero_array(&lte_val);
+      pmf->set_eci(eci);
+      pmf->set_LTE(1);
+      lte_val(phi_offset)=pmf->set_get_phi(T,mu)-muxc;
+      lte_val(lro_offset)=pmf->get_lro();
+      lte_val(E_offset)=calc_E_from_phi(pmf,teci,T,mu,fdT*Escale)-muxc;
+      Array<Real> x_lte,ptcorr_lte;
+      pmf->set_eci(eci);
+      calc_conc_from_phi(&ptcorr_lte, pmf,T,mu,fdmu*Escale);
+
+      //Array<Real> mult_ptcorr_lte;
+      //product_diag(&mult_ptcorr_lte,pt_mult,ptcorr_lte);
+      //product(&x_lte,corr_to_fullconc,mult_ptcorr_lte);
+      product(&x_lte,corr_to_fullconc,ptcorr_lte);
+      sum(&x_lte,x_lte,conc_to_fullconc_c);
+      extract_elements(&lte_val, x_offset,x_lte,0,x_lte.get_size());
+      if (addmux) {
+	Real mux=inner_product(full_mu,x_lte);
+	lte_val(phi_offset)+=mux;
+	lte_val(E_offset)+=mux;
+      }
+      
+      Array<Real> mf_val(3+conc_to_fullconc_c.get_size());
+      zero_array(&mf_val);
+      pmf->set_eci(eci);
+      pmf->set_LTE(0);
+      mf_val(phi_offset)=pmf->set_get_phi(T,mu)-muxc;
+      mf_val(lro_offset)=pmf->get_lro();
+      mf_val(E_offset)=calc_E_from_phi(pmf,teci,T,mu,fdT*Escale)-muxc;
+      Array<Real> x_mf,ptcorr_mf;
+      pmf->set_eci(eci);
+      calc_conc_from_phi(&ptcorr_mf, pmf,T,mu,fdmu*Escale);
+
+      //Array<Real> mult_ptcorr_mf;
+      //product_diag(&mult_ptcorr_mf,pt_mult,ptcorr_mf);
+      //product(&x_mf,corr_to_fullconc,mult_ptcorr_mf);
+      product(&x_mf,corr_to_fullconc,ptcorr_mf);
+      sum(&x_mf,x_mf,conc_to_fullconc_c);
+      extract_elements(&mf_val, x_offset,x_mf,0,x_mf.get_size());
+      if (addmux) {
+	Real mux=inner_product(full_mu,x_mf);
+	mf_val(phi_offset)+=mux;
+	mf_val(E_offset)+=mux;
+      }
+      
+      int do_quick=(fabs(lte_val(mf_thresh_col)-mf_val(mf_thresh_col))<mf_thresh);
+      
+      Array<Real> mc_val(3+conc_to_fullconc_c.get_size());
+      pmc->set_eci(eci);
+      pmc->set_T_mu(T,mu);
+      
+      GenericAccumulator *paccum;
+      if (do_quick) {
+	paccum=create_accum(0,0.,0);
+      } else {
+	paccum=create_accum(n_step,t_prec,which_col-1);
+      }
+      run_mc(paccum,pmc,flipmode);
+      const Array<Real> &mcdata=paccum->get_mean();
+      const Array<Real> &mcdata2=paccum->get_var();
+      
+      mc_val(E_offset)=mcdata(0)-muxc;
+      mc_val(lro_offset)=1.-mcdata(1);
+      Array<Real> corr,mult;
+      extract_elements(&corr,mcdata,2+mu.get_size(),2+mu.get_size()+eci.get_size());
+      pmc->get_cluster_mult(&mult);
+      fix_energy(&(mc_val(E_offset)), mult,corr,teci,T);
+      
+      Array<Real> x_mc,ptcorr_mc;
+      extract_elements(&ptcorr_mc,mcdata,2,2+mu.get_size());
+
+      //Array<Real> mult_ptcorr_mc;
+      //product_diag(&mult_ptcorr_mc,pt_mult,ptcorr_mc);
+      product(&x_mc,corr_to_fullconc,ptcorr_mc);
+      sum(&x_mc,x_mc,conc_to_fullconc_c);
+      extract_elements(&mc_val, x_offset,x_mc,0,x_mc.get_size());
+      if (addmux) {
+	Real mux=inner_product(full_mu,x_mc);
+	mc_val(phi_offset)+=mux;
+	mc_val(E_offset)+=mux;
+      }
+      
+      delete paccum;
+      
+      mc_val(phi_offset)=0.;
+      if (do_quick) {mc_val=lte_val;}
+
+      int reject=0;
+      for (int i=0; i<lim_control.get_size()-1; i++) {
+	if (mc_val(x_offset+i)<lim_control(1+i)) {reject=1;}
+      }
+      Array<Real> Tmu(1+mu.get_size());
+      Tmu(0)=T;
+      for (int i=0; i<mu.get_size(); i++) {Tmu(i+1)=mu(i);}
+      if (!reject) {
+	reject=(check_in_phase(kept_control,kept_lro,Tmu,mc_val(lro_offset))>threshold);
+	//	debugfile << reject << endl;
+      }
+      {
+	ostrstream line;
+	line.setf(ios::fixed);
+	line.precision(sigdig);
+	line << T/kboltzman << delim;
+	print_vector(line,full_mu,delim);
+	print_vector(line,lte_val,delim);
+	print_vector(line,mf_val,delim);
+	print_vector(line,mc_val,delim);
+	line << do_quick << delim;
+	print_vector(line,corr,delim);
+	line << endl << '\0';
+	if (!reject) {mcfile << line.str() << flush;}
+	if (!quiet) {cout << (reject ? 'R' : 'A') << delim << line.str() << flush;}
+      }
+      if (reject) {
+	if (!do_quick) {pmc->init_structure(*my_p_init_str);}
+      }
+      else {
+	kept_control << new Array<Real>(Tmu);
+	kept_lro << new Real(mc_val(lro_offset));
+	old_control=cur_control;
+      }
+      do {
+	cur_control(0)=old_control(0)+dcontrol(0)*(2.*uniform01()-1.);
+      } while (cur_control(0)>lim_control(0) || cur_control(0)<0.);
+      for (int i=1; i<old_control.get_size(); i++) {
+	cur_control(i)=old_control(i)+dcontrol(i)*(2.*uniform01()-1.);
+      }
+    }
+  }
+  delete pcorrfunc;
+  delete pmc;
+  delete pmf;
+  }
diff --git a/src/memc2help.hlp b/src/memc2help.hlp
new file mode 100644
index 0000000..2b4b860
--- /dev/null
+++ b/src/memc2help.hlp
@@ -0,0 +1,169 @@
+MultiComponent Easy Monte Carlo Code (emc2)
+by Axel van de Walle
+
+Command line parameters:
+
+-er : enclosed radius. The Monte Carlo cell will the smallest possible
+      supercell of unit cell of the initial configuration such that a
+      sphere of that radius fits inside it.  This allows you to specify
+      the system size in a structure-independent fashion.
+
+-cf : Control file specifying the ranges of temperature and chemical potentials
+      scanned (default: control.in). See file format below.
+
+-eq : number of equilibration passes. (Equilibration is performed at
+      the beginning of each step of the outer loop.)
+
+-n  : number of Monte Carlo passes performed to evaluate thermodynamic
+      quanties at each step of the inner loop.
+
+-tp : instead of specifying -eq and -n, you can ask the code to equilibrate
+      and run for a time such that the average energy is accurate
+      within the target precision specifified by -tp=.
+
+-aq : Alternative quantity that must meet the tolerance specified by -tp.
+      0: energy (default), 1: long-range order, 2-: concentations, correlations
+
+-gs : Gives the index of the ground state to use as an initial spin
+      configuration (starting at 0). The ground states are listed in
+      gs_str.out.
+      If the index is -1, the disordered state with equiatomic composition is used.
+      (If -gs=-1, the LTE and MF approximations are not calculated.
+      If you want the LTE and MF ouputs, use one of the 'pure' end members as a starting point.)
+
+-tstat : Critical value of the test for discontinuity. The code is
+         able to catch phase transformations (most of the time) when
+         going from an ordered phase to another or to the disordered
+         state. This involves a statistical test which a
+         user-specified confidence level. The default, 3, corresponds
+         to a 0.4% chance of finding a transition where there is
+         none. (Refer to a standard normal table.)  -tstat=0 turns off
+         this option.  Suggestion: if a phase transition is
+         undetected, first try to reduce temperature or chem. pot. steps
+         or increase n or decrease tp before toying around with this parameter.
+         Also: beware of hysteresis.
+
+-sigdig : Number of significant digits printed. Default is 6.
+
+-o:       Name of the output file (default: mc.out).
+
+-k : Sets boltzman's constant (default k=1). This only affects how
+     temperatures are converted in energies.  -k=8.617e-5 lets you enter
+     temperatures in kelvins when energies are in eV.
+     (You can also select this value by using the -keV option.)
+
+ -mft : Mean field threshold. If the grand canonical potential obtained via
+        the mean field approximation and the low temperature expansion are
+        less than this threshold, Monte Carlo simulation are skipped
+        and mean field values are used instead. (They replace the MC values
+        in the output file.
+        The column labelled use_mf is equal to 1 when this substitution is made.
+        Note: When use_mf=1, the correlations in the output file are incorrectly
+              set to their values in an ideal fully ordered structure.
+              All other columns are reliable.
+
+ -mftq: Quantity that must meet the tolerance specified by -mft.
+        0: phi (default) , 1: energy , 2: long-range order, 3-: concentrations
+
+Tricks:
+
+   To read parameters from a file, use:
+    memc2 `cat inputfile`
+   where inputfile contains the commands line options.
+
+   To selectively display a few of the output quantities, use:
+    memc2 [options] | cut -f n1,n2,n3,...
+   where n1,n2,n3,... are the column number desired (see below).
+
+-> Input files:
+
+control.in   : range of temperature and chemical potentials to scan.
+
+ The first line of this file specifies the initial conditions and has the format:
+   temperature chemical_potentials_1 ... chemical_potentials_n
+ where the chemical potentials are for each specie.
+ Each subsequent line of this file indicates one of the axes along which to scan and has the format:
+   temperature chemical_potentials_1 ... chemical_potentials_n number_of_steps
+ where number_of_steps is the the number of steps made between the initial conditions
+ and the final conditions given on the line.
+ Example: to scan the region in (T,mu1,mu2,mu3)-space defined by
+          100 <= T < 200  and 0 <= mu1 < 1.0 and 0 <= mu2 < 0.5 and mu3 == 0.0
+          with a 10x5x5 grid
+ the control.in file should be
+ 100 0.0 0.0 0.0
+ 200 0.0 0.0 0.0 10
+ 100 0.0 0.5 0.0 5
+ 100 1.0 0.0 0.0 5
+ Note: Temperatures are given in units of energy unless the -k or -eV options are set.
+       By default, the finals conditions are excluded from the scan (in the example above
+       the chemical potentials scanned in the last line are 0.0 0.2 0.4 0.6 0.8)
+       This behavior can be changed with the -il option, to give: 0.0 0.25 0.5 0.75 1.0)
+       Alternatively, the -hf option gives: 0.1 0.3 0.5 0.7 0.9 .
+
+NOTE: The mmaps code generates a file called chempot.out which contains special values of the
+chemical potential that stabilize various types of equilibria. These values are useful guidelines
+to select relevant regions in mu-space to scan.
+
+-> Other input files:
+
+lat.in       : description of the lattice.
+clusters.out : describes the clusters. 
+eci.out      : provides the ECI. 
+gs_str.out   : a list of ground states, in no particular order.
+
+   These 4 files can be created by maps.
+   See maps documentation (maps -h) for a description of the formats.
+
+-> Optional input files:
+
+teci.out     : if present, provides temperature-dependent eci (overrides eci.out)
+               (Note that, even when the teci.out file is used, column 6 of the output file
+                reflects only the configurational contribution to the heat capacity.)
+
+The format this file is:
+[maximum temperature: Tm]
+[number of temperatures where eci are provided: nT]
+[ECIs for temperature 0]
+[ECIs for temperature Tm/(nT-1)]
+[ECIs for temperature 2*Tm/(nT-1)]
+...
+[ECIs for temperature Tm]
+
+Note that these numbers can be seperated by blanks or newlines, as desired.
+
+conccons.in : Specifies linear constraints on the composition that spin flips must obey.
+              (The code will generate multi-spin flips if necessary.)
+              Here is an example of such file:
+                     1.0*Al -1.0*Li +0.1*Co = 0.5
+              Please use rational numbers only - infinite loop will result otherwise.
+              Composition is determined by the user-supplied initial configuration
+              (via the -g or -is options).
+
+-> Format of the output file
+
+The file mcheader.out gives the content of column of the output file.
+The following abreviations are used:
+ T:     temperature
+ mu(A): chemical potentials of specie A
+ x(A):  concentration of specie A
+ E:     energy (per active site)
+ Egc:   grand canonical energy (per active site) , i.e., E - sum_i mu(i)*x(i)
+ lro:   long Range Order parameter of the initial ordered phase
+        (=0 if initial phase is disordered)
+ F:     Helmholtz free energy (per active site)
+ phi:   grand canonical potential: F - sum_i mu(i)*x(i)
+ use_mf: flag that is 1 if mf values have been used instead of mc values
+ corr_n_d:  the average correlations associated with each cluster
+            n is the number of points in the cluster
+            d is the diameter of the cluster
+
+Suffixes: 
+  _lte: obtained with low temperature expansion
+  _mf:  obtained with mean field approximation
+  _mc:  obtained with Monte Carlo simulations
+
+NOTE: to obtain 'canonical' rather than grand canonical quantities (adding mu*x),
+      to all (free) energies use the -g2c option.
+
+NOTE: an 'active site' is one that can host more than one possible atom type.
+Energy and free energy are reported per 'active site' not per total sites.
diff --git a/src/memc2old.c++ b/src/memc2old.c++
new file mode 100644
index 0000000..459b6b0
--- /dev/null
+++ b/src/memc2old.c++
@@ -0,0 +1,862 @@
+#include <fstream.h>
+#include <strstream.h>
+#include "mmclib.h"
+#include "parse.h"
+#include "getvalue.h"
+#include "lstsqr.h"
+#include "version.h"
+#include "mteci.h"
+#include "equil.h"
+#include "kmeci.h"
+#include "plugin.h"
+#include "calcmf.h"
+#include "multipoly.h"
+#include "chull.h"
+
+extern char *helpstring;
+
+GenericPlugIn<KSpaceECI> *GenericPlugIn<KSpaceECI>::list=NULL;
+
+void print_vector(ostream &file, const Array<Real> &v, char *delim) {
+  for (int i=0; i<v.get_size(); i++) {
+    file << v(i) << delim;
+  }
+}
+
+//ofstream debugfile("lrodebug.out");
+
+Real linlro(Real lro) {
+  return (log(1./lro-1.));
+}
+
+Real check_in_phase(const LinkedList<Array<Real> > &kept_control, const LinkedList<Real> &kept_lro, const Array<Real> &cur_control, Real cur_lro) {
+  const int pow_limit=6;
+  Array<Real> y;
+  LinkedList_to_Array(&y,kept_lro);
+  for (int i=0; i<y.get_size(); i++) {y(i)=linlro(y(i));}
+  Real best_cv=MAXFLOAT;
+  int best_pow=-1;
+  Array2d<Real> best_x;
+  LinearInequality ineq(cur_control.get_size());
+  LinkedList<LinearInequality> ineqlist;
+  ineqlist << &ineq;
+  one_array(&ineq.v);
+  Array<Real> max_pow;
+  int nb_kept=kept_control.get_size();
+  int cur_pow=0;
+  while (1) {
+    ineq.c=(Real)cur_pow;
+    product(&max_pow,ineq.v,ineq.c);
+    MultiDimPoly poly(max_pow,ineqlist);
+    if (poly.get_dim_param()>(nb_kept-2) || cur_pow>pow_limit) break;
+    Array<Real> param(poly.get_dim_param());
+    zero_array(&param);
+    Array2d<Real> x(nb_kept,poly.get_dim_param());
+    LinkedListIterator<Array<Real> > ic(kept_control);
+    for (int i=0; ic; i++, ic++) {
+      for (int j=0; j<poly.get_dim_param(); j++) {
+	param(j)=1.;
+	x(i,j)=poly.eval(param,*ic);
+	param(j)=0.;
+      }
+    }
+    Real cv=calc_cv(x,y);
+    //    debugfile << "pow=" << cur_pow << endl;
+    if (cv<best_cv) {
+      best_cv=cv;
+      best_pow=cur_pow;
+      best_x=x;
+    }
+    cur_pow++;
+  }
+  //  cerr << "pow=" << best_pow << endl;
+  if (best_pow==-1) {
+    ineqlist.detach_all();
+    return 0.;
+  }
+  ineq.c=(Real)best_pow;
+  product(&max_pow,ineq.v,ineq.c);
+  MultiDimPoly poly(max_pow,ineqlist);
+
+  Array<Real> beta,yhat,e,tmp;
+  Array2d<Real> var;
+  calc_ols(&beta,best_x,y);
+  calc_ols_var(&var,best_x,y);
+  Array<Real> xpow;
+  poly.eval_powers(&xpow,cur_control);
+  product(&tmp,var,xpow);
+  Real varp=inner_product(xpow,tmp);
+
+  product(&yhat,best_x,beta);
+  diff(&e,y,yhat);
+  //  cerr << "VAR=" << sqrt(varp) << " " << sqrt(inner_product(e,e)/(Real)(e.get_size()-beta.get_size())) << endl;
+  Real sigma=sqrt(varp + inner_product(e,e)/(Real)(e.get_size()-beta.get_size()));
+
+  Real cur_lro_hat=poly.eval(beta,cur_control);
+  Real t=fabs(cur_lro_hat-linlro(cur_lro))/sigma;
+  ineqlist.detach_all();
+  return t;
+}
+
+int main(int argc, char *argv[]) {
+  // set defaults for all parameters;
+  char *delim="\t";
+  int help=0;
+  Real enclosed_radius=0.;
+  char *controlfilename="control.in";
+  int n_equil=-1;
+  int n_step=-1;
+  Real t_prec=0.;
+  int which_col=1;
+  Real mf_thresh=-1.;
+  int mf_thresh_col=0;
+  int init_gs=-2;
+  Real phi0=MAXFLOAT;
+  Real threshold=3.;
+  int flip_span=-1;
+  int rnd_walk=0;
+  int sigdig=6;
+  int quiet=0;
+  char *outfile="mc.out";
+  char *snapshotfile="mcsnapshot.out";
+  char *snapshotnumfile="";
+  Real kboltzman=1.;
+  int keV=0;
+  int seed=0;
+  int droplast=0;
+  int addmux=0;
+  int half_shift=0;
+  int include_last=0;
+  char *conc_axes="";
+  char *corrfunc_label="trigo";
+  Real fdT=1e-2;
+  Real fdmu=1e-2;
+  char *my_init_str="";
+  char *kspace_labels="";
+
+  // parse command line;
+  AskStruct options[]={
+    {"","Multicomponent Eazy Monte Carlo Code " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-h","Help",BOOLVAL,&help},
+    {"-er","Set the system  size so that a sphere of that radius must fit inside the simulation cell",REALVAL,&enclosed_radius},
+    {"-cf","Control file specifying the ranges of temperature and chem. pot. scanned (default: control.in)",STRINGVAL,&controlfilename},
+    {"-eq","Number of equilibration passes",INTVAL,&n_equil},
+    {"-n","Number of averaging passes",INTVAL,&n_step},
+    {"-tp","Target precision (optional, replaces -n and -eq)",REALVAL,&t_prec},
+    {"-aq","Quantity that must meet the tolerance specified by -tp. "
+           "1: energy (default), 2: long-range order, 3-: point correlations",INTVAL,&which_col},
+    {"-gs","which ground state to use as initial config (-gs=-1 to use random state)",INTVAL,&init_gs},
+    {"-k","Boltzman's constant (conversion factor from T to energy)",REALVAL,&kboltzman},
+    {"-keV","Set Boltzman's constant to 8.617e-5 so that temperature is in K when energy is in eV",BOOLVAL,&keV},
+    {"-g2c","Convert output to canonical rather than grand-canonical quantities",BOOLVAL,&addmux},
+    {"-phi0","initial (grand) canonical potential (default: from mean field approx.)",REALVAL,&phi0},
+    {"-tstat","Critical value of the test for discontinuity",REALVAL,&threshold},
+    {"-mft","Mean field threshold (if |lte-mf|<mft, use mf values instead of mc)",REALVAL,&mf_thresh},
+    {"-mftq","Quantity that must meet the tolerance specified by -mft."
+           "0: phi (default) , 1: energy , 2: long-range order, 3-: concentrations",INTVAL,&mf_thresh_col},
+    {"-sigdig","Number of significant digits printed",INTVAL,&sigdig},
+    {"-q","Quiet (do not write to stdout)",BOOLVAL,&quiet},
+    {"-o","Output file (default: mc.out)",STRINGVAL,&outfile},
+    {"-oss","Output snapshot file (default: mcsnapshot.out)",STRINGVAL,&snapshotfile},
+    {"-opss","Output periodic snapshot files (default: do not write)",STRINGVAL,&snapshotnumfile},
+    {"-sd","Seed for random number generation (default: use clock)",INTVAL,&seed},
+    {"-dl","Drop the last data point of each inner loop (after the phase transition occured)",BOOLVAL,&droplast},
+    {"-is","File name containing a user-specified initial configuration (replaces -gs)",STRINGVAL,&my_init_str},
+    {"-hf","Shift all coordinates by half a grid point in scan (e.g. 2 steps in [0,1] give 0.25,0.75 instead of 0,0.5)",BOOLVAL,&half_shift},
+    {"-il","Include last coordinate in scan (e.g. 3 steps in [0,1] gives 0,0.5,1 instead of 0,0.333,0.666)",BOOLVAL,&include_last},
+    {"-ts","Triangular scanning. Specify list of composition axes (e.g. -ts=1,2).",STRINGVAL,&conc_axes},
+    {"-crf","Select correlation functions (default: trigo)",STRINGVAL,&corrfunc_label},
+    {"-df","Max distance between flips (in unit cells) in grand-canonical mode",INTVAL,&flip_span},
+    {"-rw","Use random walk algorithm (experimental)",BOOLVAL,&rnd_walk},
+    {"-fdT","Temperature step for finite differences",REALVAL,&fdT},
+    {"-fdmu","Chemical potential step for finite differences",REALVAL,&fdmu},
+    {"-ks","Specify how k space ECI are calculated (e.g. -ks=cs).",STRINGVAL,&kspace_labels}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (help) {
+    cout << helpstring;
+    exit(1);
+  }
+
+  // check and fix conflicts between options;
+  if (strlen(my_init_str)>0) {
+    init_gs=-1;
+  }
+
+  if (keV) {kboltzman=8.617e-5;}
+
+  if (init_gs==-2)       ERRORQUIT("Specify -gs");
+  if (! ((n_equil!=-1 && n_step!=-1) || t_prec>0.)) ERRORQUIT("Specify either (-eq and -n) or -tp");
+  if (t_prec>0. && n_equil==-1) {n_equil=0;}
+  if ( t_prec<0. ) ERRORQUIT("-tp value must be positive");
+
+  rndseed(seed);
+  int snapshotnum=0;
+
+  // read the lattice file and do some error checking;
+  Structure lattice;
+  Array<Arrayint> labellookup;
+  Array<AutoString> label;
+  rMatrix3d axes;
+  {
+    ifstream latticefile("lat.in");
+    if (!latticefile) ERRORQUIT("Unable to open lat.in");
+    parse_lattice_file(&lattice.cell, &lattice.atom_pos, &lattice.atom_type, &labellookup, &label, latticefile, &axes);
+    wrap_inside_cell(&lattice.atom_pos,lattice.atom_pos,lattice.cell);
+  }
+
+  // initialize a table of correlation functions;
+  if (!check_plug_in(CorrFuncTable(),corrfunc_label)) {
+    ERRORQUIT("Aborting");
+  }
+  CorrFuncTable *pcorrfunc=GenericPlugIn<CorrFuncTable>::create(corrfunc_label);
+  pcorrfunc->init_from_site_type_list(labellookup);
+
+  if (!quiet) {
+    cerr << "Species:" << endl;
+    for (int i=0; i<label.get_size(); i++) {
+      cerr << label(i) << " ";
+    }
+    cerr << endl;
+  }
+
+  // Find spacegroup of the parent lattice;
+  SpaceGroup spacegroup;
+  spacegroup.cell=lattice.cell;
+  find_spacegroup(&spacegroup.point_op,&spacegroup.trans,lattice.cell,lattice.atom_pos,lattice.atom_type);
+  if (contains_pure_translations(spacegroup.point_op,spacegroup.trans)) {
+    cerr << "Warning: unit cell is not primitive." << endl;
+  }
+
+  // setup matrices for conversion between correlations and concentrations;
+  Array2d<Real> concmat;
+  Array2d<Real> corr_to_conc;
+  Array2d<Real> conc_to_fullconc;
+  Array2d<Real> corr_to_fullconc;
+  Array<Real> conc_to_fullconc_c;
+  calc_corr_to_conc(&concmat,lattice,labellookup,spacegroup,*pcorrfunc,1);
+  extract_nonredundant(&corr_to_conc,&conc_to_fullconc,&conc_to_fullconc_c, concmat);
+  product(&corr_to_fullconc,conc_to_fullconc,corr_to_conc);
+
+  // check for sites with multiple possible species;
+  int nbsite=0;
+  for (nbsite=0; nbsite<lattice.atom_pos.get_size(); nbsite++) {
+    if (labellookup(lattice.atom_type(nbsite)).get_size()==1) break;
+  }
+  if (nbsite==0) ERRORQUIT("Need at least one site with multiple species in lattice file.");
+  // extract only sites with multiple possible species since other sites useless for MC;
+  Structure lattice_only;
+  lattice_only.cell=lattice.cell;
+  lattice_only.atom_pos.resize(nbsite);
+  lattice_only.atom_type.resize(nbsite);
+  for (int i=0; i<lattice_only.atom_pos.get_size(); i++) {
+    lattice_only.atom_pos(i) =lattice.atom_pos(i);
+    lattice_only.atom_type(i)=lattice.atom_type(i);
+  }
+
+  // read clusters;
+  LinkedList<MultiCluster> clusterlist;
+  {
+    ifstream clusterfile("clusters.out");
+    if (!clusterfile) ERRORQUIT("Unable to open clusters.out");
+    Real maxlen=read_clusters_and_eci(&clusterlist,NULL,clusterfile,clusterfile,axes);
+    if (enclosed_radius==0) enclosed_radius=maxlen;
+  }
+
+  // read the (possibly temperature-dependent) ECI;
+  PolyInterpolatorBig<Array<Real> > teci;
+  PolyInterpolatorBig<Array<Real> > teeci;
+  read_t_dep_eci_file(&teci,&teeci,clusterlist.get_size(),kboltzman);
+
+  // Write the file describing the columns of the output file;
+  {
+    int c=0;
+    ofstream file("mcheader.out");
+    c++; file << c << ":T" << endl;
+    for (int i=0; i<label.get_size(); i++) {
+      c++; file << c << ":mu(" << label(i) << ")" << endl;
+    }
+    char *methodname[]={"lte","mf","mc"};
+    for (int m=0; m<3; m++) {
+      c++; file << c << (addmux ? ":F_" : ":phi_") << methodname[m] << endl;
+      c++; file << c << (addmux ? ":E_" : ":Egc_") << methodname[m] << endl;
+      c++; file << c << ":lro_" << methodname[m] << endl;
+      for (int i=0; i<label.get_size(); i++) {
+	c++; file << c << ":x_" << methodname[m] << "(" << label(i) << ")" << endl;
+      }
+    }
+    c++; file << c << ":use_mf" << endl;
+    LinkedListIterator<MultiCluster> ic(clusterlist);
+    for ( ; ic; ic++) {
+      c++; file << c << ":corr_" << ic->clus.get_size() << "_" << get_cluster_length(ic->clus) << endl;
+    }
+  }
+
+  // read the ground state structures;
+  Array<Structure> gs_list;
+  {
+    ifstream strfile("gs_str.out");
+    if (!strfile) ERRORQUIT("Unable to open gs_str.out");
+    LinkedList<Structure> gs_llist;
+    while (!strfile.eof()) {
+      Structure str;
+      parse_structure_file(&str.cell,&str.atom_pos,&str.atom_type,label,strfile);
+      if (!fix_atom_type(&str, lattice, labellookup,1)) ERRORQUIT("Error reading gs_str.out");
+      skip_to_next_structure(strfile);
+      wrap_inside_cell(&str.atom_pos,str.atom_pos,str.cell);
+      gs_llist << new Structure(str);
+    }
+    LinkedList_to_Array(&gs_list,gs_llist);
+  }
+  int nb_gs=gs_list.get_size();
+
+  // setup the initial configuration;
+  if (init_gs>=nb_gs || init_gs<-1) ERRORQUIT("-gs option is out of range.");
+  Structure disordered=lattice_only;
+  for (int i=0; i<disordered.atom_type.get_size(); i++) {
+    disordered.atom_type(i)=-1;
+  }
+  Structure *p_init_str,*my_p_init_str;
+  // either disordered alloy or ground state config;
+  p_init_str=(init_gs==-1 ? &disordered : &gs_list(init_gs));
+  Structure mystr;
+  if (strlen(my_init_str)>0) {
+    // or user-specified;
+    ifstream strfile(my_init_str);
+    if (!strfile) ERRORQUIT("Unable to open initial structure file");
+    parse_structure_file(&mystr.cell,&mystr.atom_pos,&mystr.atom_type,label,strfile);
+    if (!fix_atom_type(&mystr, lattice, labellookup,1)) ERRORQUIT("Error reading initial structure file");
+    wrap_inside_cell(&mystr.atom_pos,mystr.atom_pos,mystr.cell);
+    my_p_init_str=&mystr;
+  }
+  else {
+    my_p_init_str=p_init_str;
+  }
+
+  // figure out the right supercell;
+  iVector3d simple_supercell;
+  find_common_simple_supercell(&simple_supercell,lattice_only.cell,my_p_init_str->cell);
+  rMatrix3d mat_simple_supercell;
+  mat_simple_supercell.diag(to_real(simple_supercell));
+  iVector3d fit_sphere;
+  fit_sphere=find_sphere_bounding_box(lattice_only.cell*mat_simple_supercell,2.*enclosed_radius);
+  for (int i=0; i<3; i++) {
+    simple_supercell(i)*=fit_sphere(i);
+  }
+  if (!quiet) cout << "Supercell size: " << simple_supercell << endl;
+
+  // create the Monte Carlo object;
+  MultiMonteCarlo *pmc;
+  MultiKSpaceECI multi_kspace_eci;
+  // if plug-in for k-space method specified, use it;
+  if (strlen(kspace_labels)>0) {
+    if (!check_plug_in(KSpaceECI(),kspace_labels)) {
+      ERRORQUIT("Aborting");
+    }
+    make_plug_in_list(&multi_kspace_eci, kspace_labels);
+    LinkedListIterator<KSpaceECI> i(multi_kspace_eci);
+    for (; i; i++) {
+      i->init(lattice_only,labellookup,label, simple_supercell, *pcorrfunc);
+    }
+    pmc=new KSpaceMultiMonteCarlo(lattice_only,labellookup,simple_supercell,spacegroup,clusterlist,*pcorrfunc,&multi_kspace_eci);
+  }
+  else {
+    pmc=new MultiMonteCarlo(lattice_only,labellookup,simple_supercell,spacegroup,clusterlist,*pcorrfunc);
+  }
+
+  // find all combinations of spin flips allowed by  constrains;
+  int flipmode=1;
+  if (file_exists("conccons.in")) {
+    ifstream file("conccons.in");
+    LinkedList<LinearInequality> eq_list;
+    read_equalities(&eq_list,label,file);
+    Array2d<Real> conc_cons;
+    ineq_list_to_Array(&conc_cons,NULL,eq_list);
+    Array2d<Real> corr_cons;
+    product(&corr_cons,conc_cons,corr_to_fullconc);
+    pmc->find_all_allowed_flips(corr_cons,iVector3d(flip_span,flip_span,flip_span));
+    flipmode=0;
+  }
+
+
+  // create object providing thermo properties using mean-field approx;
+  CalcMeanField *pmf;
+  if (strlen(my_init_str)==0 && init_gs!=-1) {
+    pmf=new CalcMeanField(lattice_only, labellookup, *my_p_init_str, spacegroup, clusterlist, *pcorrfunc);
+  }
+  else {
+    pmf=NULL;
+    cerr << "Warning: Mean field approximation output turned off because -is=... option or -gs=-1 option is specified." << endl;
+  }
+
+  // find reference energy scale (to make some numerical parameters less system-dependent);
+  Real Escale=0.;
+  {
+    Array<Real> mult;
+    pmc->get_cluster_mult(&mult);
+    Array<Real> eci;
+    teci.interpol(&eci,0.);
+    for (int i=0; i<eci.get_size(); i++) {
+      Escale+=mult(i)*fabs(eci(i));
+    }
+  }
+
+  ofstream mcfile(outfile);
+
+  if (!rnd_walk) { // do standard grid scan;
+    // first setup the grid;
+    Array<Real> control_org;
+    Array<Real> maxdiv;
+    Array2d<Real> dcontrol;
+    {
+      LinkedList<Array<Real> > dcontrol_list;
+      LinkedList<Real> maxdiv_list;
+      ifstream controlfile(controlfilename);
+      if (!controlfile) {
+	cerr << "Error reading control file: " << controlfilename << endl;
+	ERRORQUIT("Either create file or specify other file with -cf option.");
+      }
+      while (skip_delim(controlfile)) {
+	Array<Real> cur_cont(label.get_size()+1);
+	for (int i=0; i<cur_cont.get_size(); i++) {
+	  controlfile >> cur_cont(i);
+	}
+	cur_cont(0)*=kboltzman;
+	if (control_org.get_size()==0) {
+	  control_org=cur_cont;
+	}
+	else {
+	  Real curmaxdiv;
+	  controlfile >> curmaxdiv;
+	  maxdiv_list << new Real(fabs(curmaxdiv));
+	  diff(&cur_cont,cur_cont,control_org);
+	  product(&cur_cont,cur_cont,sgn(curmaxdiv)/MAX(fabs(curmaxdiv)-(include_last ? 1. : 0.),1.));
+	  dcontrol_list << new Array<Real>(cur_cont);
+	}
+      }
+      LinkedList_to_Array(&maxdiv,maxdiv_list);
+      dcontrol.resize(control_org.get_size(),dcontrol_list.get_size());
+      LinkedListIterator<Array<Real> > idc(dcontrol_list);
+      for (int i=0; idc; i++,idc++) {
+	for (int j=0; j<control_org.get_size(); j++) {
+	  dcontrol(j,i)=(*idc)(j);
+	}
+      }
+      if (half_shift) {
+        Array<Real> half(dcontrol_list.get_size());
+	for (int i=0; i<half.get_size(); i++) {half(i)=0.5;}
+	Array<Real> control_org_shift;
+	product(&control_org_shift,dcontrol,half);
+	sum(&control_org,control_org,control_org_shift);
+      }
+    }
+    
+    Array<int> conc_axes_a;
+    {
+      LinkedList<int> conc_axes_list;
+      istrstream line(conc_axes);
+      while (!line.eof()) {
+	int i=-1;
+	line >> i;
+	if (i==-1) break;
+	conc_axes_list << new int(i-1);
+	skip_delim(line,",; ");
+      }
+      LinkedList_to_Array(&conc_axes_a,conc_axes_list);
+    }
+    
+    Array<LinkedList<Real> > lro_list(maxdiv.get_size());
+    Array<Real> phi(maxdiv.get_size());
+    
+    MultiDimIterator<Array<Real> > curpt(maxdiv);
+    while (curpt) {
+      Real sumc=0.;
+      for (int a=0; a<conc_axes_a.get_size(); a++) {
+	sumc+=((Array<Real> &)curpt)(conc_axes_a(a))/maxdiv(conc_axes_a(a));
+      }
+      if (sumc > 1.+zero_tolerance) {
+	curpt++;
+	continue;
+      }
+      
+      if (((Array<Real> &)curpt)(0)==0) {
+	pmc->init_structure(*my_p_init_str);
+      }
+      
+      Array<Real> cur_control;
+      product(&cur_control,dcontrol,curpt);
+      sum(&cur_control,cur_control,control_org);
+      Real T=cur_control(0);
+      Array<Real> full_mu;
+      extract_elements(&full_mu,cur_control,1,cur_control.get_size());
+      Array<Real> mu;
+      product(&mu,full_mu,corr_to_fullconc);
+      Real muxc=inner_product(full_mu,conc_to_fullconc_c);
+      
+      Array<Real> eci;
+      teci.interpol(&eci,T);
+      
+      const int phi_offset=0;
+      const int E_offset=1;
+      const int lro_offset=2;
+      const int x_offset=3;
+      
+      Array<Real> lte_val(3+conc_to_fullconc_c.get_size());
+      zero_array(&lte_val);
+      if (pmf) {
+	pmf->set_eci(eci);
+	pmf->set_LTE(1);
+	lte_val(phi_offset)=pmf->set_get_phi(T,mu)-muxc;
+	lte_val(lro_offset)=pmf->get_lro();
+	lte_val(E_offset)=calc_E_from_phi(pmf,teci,T,mu,fdT*Escale)-muxc;
+	Array<Real> x_lte,ptcorr_lte;
+	pmf->set_eci(eci);
+	calc_conc_from_phi(&ptcorr_lte, pmf,T,mu,fdmu*Escale);
+	product(&x_lte,corr_to_fullconc,ptcorr_lte);
+	sum(&x_lte,x_lte,conc_to_fullconc_c);
+	extract_elements(&lte_val, x_offset,x_lte,0,x_lte.get_size());
+	if (addmux) {
+	  Real mux=inner_product(full_mu,x_lte);
+	  lte_val(phi_offset)+=mux;
+	  lte_val(E_offset)+=mux;
+	}
+      }
+      
+      Array<Real> mf_val(3+conc_to_fullconc_c.get_size());
+      zero_array(&mf_val);
+      if (pmf) {
+	pmf->set_eci(eci);
+	pmf->set_LTE(0);
+	mf_val(phi_offset)=pmf->set_get_phi(T,mu)-muxc;
+	mf_val(lro_offset)=pmf->get_lro();
+	mf_val(E_offset)=calc_E_from_phi(pmf,teci,T,mu,fdT*Escale)-muxc;
+	Array<Real> x_mf,ptcorr_mf;
+	pmf->set_eci(eci);
+	calc_conc_from_phi(&ptcorr_mf, pmf,T,mu,fdmu*Escale);
+	product(&x_mf,corr_to_fullconc,ptcorr_mf);
+	sum(&x_mf,x_mf,conc_to_fullconc_c);
+	extract_elements(&mf_val, x_offset,x_mf,0,x_mf.get_size());
+	if (addmux) {
+	  Real mux=inner_product(full_mu,x_mf);
+	  mf_val(phi_offset)+=mux;
+	  mf_val(E_offset)+=mux;
+	}
+      }
+      
+      int do_quick=(fabs(lte_val(mf_thresh_col)-mf_val(mf_thresh_col))<mf_thresh);
+      
+      Array<Real> mc_val(3+conc_to_fullconc_c.get_size());
+      pmc->set_eci(eci);
+      pmc->set_T_mu(T,mu);
+      
+      GenericAccumulator *paccum;
+      if (do_quick) {
+	paccum=create_accum(0,0.,0);
+      } else {
+	if (((Array<Real> &)curpt)(0)==0) {
+	  pmc->run(n_equil,flipmode);
+	}
+	paccum=create_accum(n_step,t_prec,which_col-1);
+      }
+      run_mc(paccum,pmc,flipmode);
+      if (strlen(snapshotnumfile)>0) {
+	AutoString snapshotnumfilec(snapshotnumfile);
+	char *pdot=strchr(snapshotnumfilec,'.');
+	if (pdot) {
+	  ostrstream num;
+	  num << snapshotnum << '\0';
+	  const char *pnum=num.str();
+	  strcpy(pdot-strlen(pnum),pnum);
+	  *pdot='.';
+	  ofstream file(snapshotnumfilec);
+	  file.setf(ios::fixed);
+	  file.precision(sigdig);
+	  pmc->view(labellookup,label,file,axes);
+	  snapshotnum++;
+	}
+      }
+      const Array<Real> &mcdata=paccum->get_mean();
+      const Array<Real> &mcdata2=paccum->get_var();
+      
+      mc_val(E_offset)=mcdata(0)-muxc;
+      mc_val(lro_offset)=1.-mcdata(1);
+      Array<Real> corr,mult;
+      extract_elements(&corr,mcdata,2+mu.get_size(),2+mu.get_size()+eci.get_size());
+      pmc->get_cluster_mult(&mult);
+      fix_energy(&(mc_val(E_offset)), mult,corr,teci,T);
+      
+      Array<Real> x_mc,ptcorr_mc;
+      extract_elements(&ptcorr_mc,mcdata,2,2+mu.get_size());
+      product(&x_mc,corr_to_fullconc,ptcorr_mc);
+      sum(&x_mc,x_mc,conc_to_fullconc_c);
+      extract_elements(&mc_val, x_offset,x_mc,0,x_mc.get_size());
+      
+      delete paccum;
+      
+      int looplevel=0;
+      while (looplevel<maxdiv.get_size()) {
+	if (((Array<Real> &)curpt)(looplevel)!=0) break;
+	looplevel++;
+      }
+      
+      if (init_gs==-1) {
+	lte_val(lro_offset)=0.;
+	mf_val(lro_offset)=0.;
+	mc_val(lro_offset)=0.;
+      }
+      
+      if (looplevel==maxdiv.get_size()) {
+	for (int ll=0; ll<phi.get_size(); ll++) {
+	  phi(ll)=(phi0==MAXFLOAT ? mf_val(phi_offset) : phi0);
+	}
+      } else {
+	Array<Real> dphi(x_mc.get_size()+1);
+	dphi(0)=-(mc_val(E_offset)-phi(looplevel))/T;
+	for (int i=0; i<x_mc.get_size(); i++) {
+	  dphi(1+i)=-x_mc(i);
+	}
+	Array<Real> dcol;
+	extract_column(&dcol,dcontrol,looplevel);
+	Real new_phi=phi(looplevel)+inner_product(dphi,dcol);
+	if (do_quick) {new_phi=mf_val(phi_offset);}
+	for (int ll=looplevel; ll>=0; ll--) {phi(ll)=new_phi;}
+      }
+      mc_val(phi_offset)=phi(0);
+
+      if (addmux) {
+	Real mux=inner_product(full_mu,x_mc);
+	mc_val(phi_offset)+=mux;
+	mc_val(E_offset)+=mux;
+      }
+      
+      if (do_quick) {mc_val=mf_val;}
+      
+      for (int ll=looplevel-1; ll>=0; ll--) {
+	lro_list(ll).delete_all();
+      }
+      int quitloop=0;
+      if (looplevel<maxdiv.get_size()) {
+	Array<Real> lro_array;
+	int ll=looplevel;
+	do {
+	  LinkedList_to_Array(&lro_array,lro_list(ll));
+	  if (lro_array.get_size()>=3) break;
+	  ll++;
+	} while (ll<lro_list.get_size());
+	Real tt;
+	quitloop=(threshold!=0 && (tt=detect_discontinuity(lro_array,mc_val(lro_offset)))>threshold);
+	// cout << lro_array.get_size() << " " << ll << " " << tt << endl;
+      }
+      
+      if (!(droplast && quitloop)) {
+	ostrstream line;
+	line.setf(ios::fixed);
+	line.precision(sigdig);
+	if (((Array<Real> &)curpt)(0)==0) { line << endl; }
+	line << T/kboltzman << delim;
+	print_vector(line,full_mu,delim);
+	print_vector(line,lte_val,delim);
+	print_vector(line,mf_val,delim);
+	print_vector(line,mc_val,delim);
+	line << do_quick << delim;
+	print_vector(line,corr,delim);
+	line << endl << '\0';
+	mcfile << line.str() << flush;
+	if (!quiet) {cout << line.str() << flush;}
+      }
+      if (quitloop) {
+	curpt.bump_up(looplevel);
+      }
+      else {
+	if (looplevel==maxdiv.get_size()) {looplevel--;}
+	for (int ll=looplevel; ll>=0; ll--) {
+	  lro_list(ll) << new Real(mc_val(lro_offset));
+	}
+	curpt++;
+      }
+    }
+    {
+      ofstream file(snapshotfile);
+      file.setf(ios::fixed);
+      file.precision(sigdig);
+      pmc->view(labellookup,label,file,axes);
+    }
+  }
+  else { //randomwalk algorithm;
+    Array<Real> org_control(label.get_size()+1);
+    Array<Real> dcontrol(label.get_size()+1);
+    Array<Real> lim_control(label.get_size()+1);
+    {
+      ifstream controlfile(controlfilename);
+      if (!controlfile) {
+	cerr << "Error reading control file: " << controlfilename << endl;
+	ERRORQUIT("Either create file or specify other file with -cf option.");
+      }
+      for (int i=0; i<org_control.get_size(); i++) {
+	controlfile >> org_control(i);
+      }
+      org_control(0)*=kboltzman;
+      for (int i=0; i<dcontrol.get_size(); i++) {
+	controlfile >> dcontrol(i);
+      }
+      dcontrol(0)*=kboltzman;
+      for (int i=0; i<lim_control.get_size(); i++) {
+	controlfile >> lim_control(i);
+      }
+      lim_control(0)*=kboltzman;
+    }
+
+    if (!pmf) {
+      ERRORQUIT("Cannot use -gs=-1 or -is options with random walk algorithm");
+    }
+    pmc->init_structure(*my_p_init_str);
+
+    Array<Real> cur_control,old_control;
+    old_control=org_control;
+    cur_control=org_control;
+
+    LinkedList<Array<Real> > kept_control;
+    LinkedList<Real> kept_lro;
+
+    while (1) {
+      Real T=cur_control(0);
+      Array<Real> full_mu;
+      extract_elements(&full_mu,cur_control,1,cur_control.get_size());
+      Array<Real> mu;
+      product(&mu,full_mu,corr_to_fullconc);
+      Real muxc=inner_product(full_mu,conc_to_fullconc_c);
+      
+      Array<Real> eci;
+      teci.interpol(&eci,T);
+      
+      const int phi_offset=0;
+      const int E_offset=1;
+      const int lro_offset=2;
+      const int x_offset=3;
+      
+      Array<Real> lte_val(3+conc_to_fullconc_c.get_size());
+      zero_array(&lte_val);
+      pmf->set_eci(eci);
+      pmf->set_LTE(1);
+      lte_val(phi_offset)=pmf->set_get_phi(T,mu)-muxc;
+      lte_val(lro_offset)=pmf->get_lro();
+      lte_val(E_offset)=calc_E_from_phi(pmf,teci,T,mu,fdT*Escale)-muxc;
+      Array<Real> x_lte,ptcorr_lte;
+      pmf->set_eci(eci);
+      calc_conc_from_phi(&ptcorr_lte, pmf,T,mu,fdmu*Escale);
+      product(&x_lte,corr_to_fullconc,ptcorr_lte);
+      sum(&x_lte,x_lte,conc_to_fullconc_c);
+      extract_elements(&lte_val, x_offset,x_lte,0,x_lte.get_size());
+      if (addmux) {
+	Real mux=inner_product(full_mu,x_lte);
+	lte_val(phi_offset)+=mux;
+	lte_val(E_offset)+=mux;
+      }
+      
+      Array<Real> mf_val(3+conc_to_fullconc_c.get_size());
+      zero_array(&mf_val);
+      pmf->set_eci(eci);
+      pmf->set_LTE(0);
+      mf_val(phi_offset)=pmf->set_get_phi(T,mu)-muxc;
+      mf_val(lro_offset)=pmf->get_lro();
+      mf_val(E_offset)=calc_E_from_phi(pmf,teci,T,mu,fdT*Escale)-muxc;
+      Array<Real> x_mf,ptcorr_mf;
+      pmf->set_eci(eci);
+      calc_conc_from_phi(&ptcorr_mf, pmf,T,mu,fdmu*Escale);
+      product(&x_mf,corr_to_fullconc,ptcorr_mf);
+      sum(&x_mf,x_mf,conc_to_fullconc_c);
+      extract_elements(&mf_val, x_offset,x_mf,0,x_mf.get_size());
+      if (addmux) {
+	Real mux=inner_product(full_mu,x_mf);
+	mf_val(phi_offset)+=mux;
+	mf_val(E_offset)+=mux;
+      }
+      
+      int do_quick=(fabs(lte_val(mf_thresh_col)-mf_val(mf_thresh_col))<mf_thresh);
+      
+      Array<Real> mc_val(3+conc_to_fullconc_c.get_size());
+      pmc->set_eci(eci);
+      pmc->set_T_mu(T,mu);
+      
+      GenericAccumulator *paccum;
+      if (do_quick) {
+	paccum=create_accum(0,0.,0);
+      } else {
+	paccum=create_accum(n_step,t_prec,which_col-1);
+      }
+      run_mc(paccum,pmc,flipmode);
+      const Array<Real> &mcdata=paccum->get_mean();
+      const Array<Real> &mcdata2=paccum->get_var();
+      
+      mc_val(E_offset)=mcdata(0)-muxc;
+      mc_val(lro_offset)=1.-mcdata(1);
+      Array<Real> corr,mult;
+      extract_elements(&corr,mcdata,2+mu.get_size(),2+mu.get_size()+eci.get_size());
+      pmc->get_cluster_mult(&mult);
+      fix_energy(&(mc_val(E_offset)), mult,corr,teci,T);
+      
+      Array<Real> x_mc,ptcorr_mc;
+      extract_elements(&ptcorr_mc,mcdata,2,2+mu.get_size());
+      product(&x_mc,corr_to_fullconc,ptcorr_mc);
+      sum(&x_mc,x_mc,conc_to_fullconc_c);
+      extract_elements(&mc_val, x_offset,x_mc,0,x_mc.get_size());
+      if (addmux) {
+	Real mux=inner_product(full_mu,x_mc);
+	mc_val(phi_offset)+=mux;
+	mc_val(E_offset)+=mux;
+      }
+      
+      delete paccum;
+      
+      mc_val(phi_offset)=0.;
+      if (do_quick) {mc_val=lte_val;}
+
+      int reject=0;
+      for (int i=0; i<lim_control.get_size()-1; i++) {
+	if (mc_val(x_offset+i)<lim_control(1+i)) {reject=1;}
+      }
+      Array<Real> Tmu(1+mu.get_size());
+      Tmu(0)=T;
+      for (int i=0; i<mu.get_size(); i++) {Tmu(i+1)=mu(i);}
+      if (!reject) {
+	reject=(check_in_phase(kept_control,kept_lro,Tmu,mc_val(lro_offset))>threshold);
+	//	debugfile << reject << endl;
+      }
+      {
+	ostrstream line;
+	line.setf(ios::fixed);
+	line.precision(sigdig);
+	line << T/kboltzman << delim;
+	print_vector(line,full_mu,delim);
+	print_vector(line,lte_val,delim);
+	print_vector(line,mf_val,delim);
+	print_vector(line,mc_val,delim);
+	line << do_quick << delim;
+	print_vector(line,corr,delim);
+	line << endl << '\0';
+	if (!reject) {mcfile << line.str() << flush;}
+	if (!quiet) {cout << (reject ? 'R' : 'A') << delim << line.str() << flush;}
+      }
+      if (reject) {
+	if (!do_quick) {pmc->init_structure(*my_p_init_str);}
+      }
+      else {
+	kept_control << new Array<Real>(Tmu);
+	kept_lro << new Real(mc_val(lro_offset));
+	old_control=cur_control;
+      }
+      do {
+	cur_control(0)=old_control(0)+dcontrol(0)*(2.*uniform01()-1.);
+      } while (cur_control(0)>lim_control(0) || cur_control(0)<0.);
+      for (int i=1; i<old_control.get_size(); i++) {
+	cur_control(i)=old_control(i)+dcontrol(i)*(2.*uniform01()-1.);
+      }
+    }
+  }
+  delete pcorrfunc;
+  delete pmc;
+  delete pmf;
+  }
diff --git a/src/meshutil.c++ b/src/meshutil.c++
new file mode 100644
index 0000000..7442839
--- /dev/null
+++ b/src/meshutil.c++
@@ -0,0 +1,128 @@
+#include "meshutil.h"
+#include "getvalue.h"
+
+void MeshExporter::write(ostream &file, const Array<rVector3d> &pts, const LinkedList<iVector3d> &poly, const Array<Real> &ptsdata) {
+  LinkedList<Array<int> > apoly;
+  LinkedListFixedVector_to_LinkedListArray(&apoly,poly);
+  write(file,pts,apoly,ptsdata);
+}
+
+void MeshExporter::write(ostream &file, const Array<Array<Real> > &pts, const LinkedList<Array<int> > &poly, const Array<Real> &ptsdata) {
+  Array<rVector3d> fpts;
+  ArrayArray_to_ArrayFixedVector(&fpts,pts);
+  write(file,fpts,poly,ptsdata);
+}
+
+void VTKMeshExporter::write(ostream &file, const Array<rVector3d> &pts, const LinkedList<Array<int> > &poly, const Array<Real> &ptsdata) {
+  if (pts.get_size()==0 || poly.get_size()==0) return;
+  file << "# vtk DataFile Version 3.0" << endl;
+  file << "vtk output" << endl;
+  file << "ASCII" << endl;
+  file << "DATASET POLYDATA" << endl;
+  file << "POINTS " << pts.get_size() << " float" << endl;
+  for (int p=0; p<pts.get_size(); p++) {
+    file << pts(p) << endl;
+  }
+  LinkedListIterator<Array<int> > t(poly);
+  int polytype=t->get_size();
+  if (polytype==2) {
+    file << "LINES ";
+  }
+  else {
+    file << "POLYGONS ";
+  }
+  file  << poly.get_size() << " " << poly.get_size()*(polytype+1) <<endl;
+  for (; t; t++) {
+    file << t->get_size();
+    for (int i=0; i<t->get_size(); i++) {
+      file << " " << (*t)(i);
+    }
+    file << endl; 
+  }
+  if (ptsdata.get_size()>0) {
+    file << "POINT_DATA " <<  pts.get_size() << endl;
+    file << "SCALARS mycolor float 1" << endl;
+    file << "LOOKUP_TABLE default" << endl;
+    for (int p=0; p<pts.get_size(); p++) {
+      file << ptsdata(p%ptsdata.get_size()) << endl;
+    }
+  }
+}
+
+GenericPlugIn<MeshExporter> *GenericPlugIn<MeshExporter>::list=NULL;
+
+SpecificPlugIn<MeshExporter,VTKMeshExporter> VTKPlugIn("vtk");
+
+void combine_mesh(LinkedList<rVector3d> *ppts, LinkedList<Array<int> > *ppoly, const Array<rVector3d> &newpts, const LinkedList<Array<int> > &newpoly) {
+  int shift=ppts->get_size();
+  LinkedListIterator<Array<int> > it(newpoly);
+  for (; it; it++) {
+    Array<int> *p=new Array<int>(*it);
+    (*ppoly) << p;
+    for (int i=0; i<p->get_size(); i++) {
+      (*p)(i)+=shift;
+    }
+  }
+  (*ppts) << newpts;
+}
+
+void transform(Array<rVector3d> *ptpts, const Array<rVector3d> pts, const rMatrix3d &op, const rVector3d &trans) {
+  ptpts->resize(pts.get_size());
+  for (int i=0; i<pts.get_size(); i++) {
+    (*ptpts)(i)=op*pts(i)+trans;
+  }
+}
+
+int PolyFont3D::init(ifstream &file) {
+  AutoString dummy;
+  get_string(&dummy,file,"\n");
+  while (!file.eof()) {
+    get_string(&dummy,file," ");
+    skip_delim(file," ");
+    char c;
+    file.get(c);
+    get_string(&dummy,file," ");
+    file >> charwidth(c);
+    get_string(&dummy,file," ");
+    int numpts;
+    file >> numpts;
+    charpts(c).resize(numpts);
+    for (int i=0; i<numpts; i++) {
+      file >> charpts(c)(i);
+    }
+    get_string(&dummy,file," ");
+    int numpoly;
+    file >> numpoly;
+    for (int i=0; i<numpoly; i++) {
+      Array<int> *ppoly=new Array<int>();
+      file >> (*ppoly);
+      charpoly(c) << ppoly;
+    }
+    get_string(&dummy,file,"\n");
+  }
+  charwidth(' ')=0.5;
+}
+
+void PolyFont3D::write(LinkedList<rVector3d> *plistpts, LinkedList<Array<int> > *plistpoly, const rVector3d &where, const rVector3d &right, const rVector3d &up, char *string) {
+  rMatrix3d rot;
+  rot.set_column(0,right);
+  rot.set_column(1,up);
+  rot.set_column(2,right^up);
+  rVector3d t(where);
+  for (int i=0; i<strlen(string); i++) {
+    char c=string[i];
+    Array<rVector3d> tpts;
+    transform(&tpts,charpts(c),rot,t);
+    combine_mesh(plistpts,plistpoly,tpts,charpoly(c));
+    t+=right*(charwidth(c)+spacing);
+  }
+}
+
+Real PolyFont3D::get_length(char *string, int includelast) {
+  Real len=0;
+  for (int i=0; i<strlen(string); i++) {
+    len+=charwidth(string[i]);
+  }
+  len+=spacing*(Real)(strlen(string)-1+includelast);
+  return len;
+}
diff --git a/src/meshutil.hh b/src/meshutil.hh
new file mode 100644
index 0000000..baf7aff
--- /dev/null
+++ b/src/meshutil.hh
@@ -0,0 +1,56 @@
+#ifndef _MESHUTIL_H_
+#define _MESHUTIL_H_
+
+#include <fstream.h>
+#include "arraylist.h"
+#include "stringo.h"
+#include "plugin.h"
+
+class MeshExporter {
+public:
+  virtual void write(ostream &file, const Array<rVector3d> &pts, const LinkedList<Array<int> > &poly, const Array<Real> &ptsdata) {}
+  void write(ostream &file, const Array<rVector3d> &pts, const LinkedList<iVector3d> &poly, const Array<Real> &ptsdata);
+  void write(ostream &file, const Array<Array<Real> > &pts, const LinkedList<Array<int> > &poly, const Array<Real> &ptsdata);
+};
+
+class VTKMeshExporter: public MeshExporter {
+  virtual void write(ostream &file, const Array<rVector3d> &pts, const LinkedList<Array<int> > &poly, const Array<Real> &ptsdata);
+};
+
+void convert_to_rVector3d(Array<rVector3d> *ppts, const Array<Array<Real> > pts);
+void combine_mesh(LinkedList<rVector3d> *ppts, LinkedList<Array<int> > *ppoly, const Array<rVector3d> &newpts, const LinkedList<Array<int> > &newpoly);
+void transform(Array<rVector3d> *ptpts, const Array<rVector3d> pts, const rMatrix3d &op, const rVector3d &trans);
+
+template<class T>
+void ArrayArray_to_ArrayFixedVector(Array<Vector3d<T> > *paf, const Array<Array<T> > &aa) {
+  paf->resize(aa.get_size());
+  for (int i=0; i<aa.get_size(); i++) {
+    Array_to_FixedVector(&((*paf)(i)),aa(i));
+  }
+}
+
+template<class T>
+void LinkedListFixedVector_to_LinkedListArray(LinkedList<Array<T> > *pla, const LinkedList<Vector3d<T> > &lf) {
+  LinkedListIterator<Vector3d<T> > it(lf);
+  for (;it; it++) {
+    Array<T> *pa=new Array<T>();
+    FixedVector_to_Array(pa,*it);
+    (*pla) << pa;
+  }
+}
+
+
+class PolyFont3D {
+  Array<Array<rVector3d> > charpts;
+  Array<LinkedList<Array<int> > > charpoly;
+  Array<Real> charwidth;
+  Real spacing;
+public:
+  PolyFont3D(void): charpts(256),charpoly(256),charwidth(256),spacing(0.1) {}
+  PolyFont3D(ifstream &file): charpts(256),charpoly(256),charwidth(256),spacing(0.1) {init(file);}
+  int init(ifstream &file);
+  void write(LinkedList<rVector3d> *plistpts, LinkedList<Array<int> > *plistpoly, const rVector3d &where, const rVector3d &right, const rVector3d &up, char *string);
+  Real get_length(char *string, int includelast=0);
+};
+
+#endif
diff --git a/src/misc.hh b/src/misc.hh
new file mode 100644
index 0000000..3c0fe4e
--- /dev/null
+++ b/src/misc.hh
@@ -0,0 +1,108 @@
+#ifndef __MISC_H__
+#define __MISC_H__
+
+#include <iostream.h>
+#include <memory.h>
+#include <sys/time.h>
+#include "machdep.h"
+
+// -------------------------- divers
+
+#define MAX_LINE_LEN 1024
+
+#define SMOD(x,m) (((x)+(m)) % (m))
+					// modulo signe, ex: SMOD(-1,4)=3
+
+#define MAX(x,y) ((x)>(y) ? (x) : (y))
+#define MIN(x,y) ((x)<(y) ? (x) : (y))
+#define ABS(x) ((x)<0 ? (-(x)) : (x) )
+
+template<class T>
+inline T sqr(const T x) {return x*x;}
+
+/*
+template<class T>
+T min(T a, T b) {
+  return (a<b ? a : b);
+}
+
+template<class T>
+T max(T a, T b) {
+  return (a>b ? a : b);
+}
+*/
+
+template<class T>
+T sgn(T b) {
+  return (b>(T)0 ? (T)1 : (b<(T)0 ? (T)(-1) : (T)0));
+}
+
+template<class T>
+inline T ipow(T base, int exponent) {
+  if (exponent<0) {return 1./ipow(base,-exponent);}
+  T accu=(T)1;
+  while (exponent>0) {
+    accu*=base;
+    exponent--;
+  }
+  return accu;
+}
+
+template<class T>
+inline void swap(T *a,T *b) {
+  T tmp=*a;
+  *a=*b;
+  *b=tmp;
+}
+
+template<class T>
+int is_between(T bw, T a, T b) {
+  return (a<b ? (a<=bw && bw<=b) : (b<=bw && bw<=a));
+}
+
+#define countof(array) (sizeof(array)/sizeof(*array))
+
+typedef short int shint;
+typedef long int lint;
+typedef unsigned int uint;
+typedef unsigned long int ulint;
+typedef unsigned char uchar;
+
+#define MEMCPY(dest,src,cnt) memcpy(dest,src,(cnt)*sizeof(dest[0]))
+#define MEMCLR(dest,cnt) memset(dest,0,(cnt)*sizeof(dest[0]))
+#define MEMSET(dest,val,cnt) memset(dest,val,(cnt)*sizeof(dest[0]))
+#define READARRAY(buf,len) read((char *)buf,len*sizeof(buf[0]))
+#define WRITEARRAY(buf,len) write((char *)buf,len*sizeof(buf[0]))
+#define READBINARY(var) read((char *)(&var),sizeof(var))
+#define WRITEBINARY(var) write((char *)(&var),sizeof(var))
+
+#define SWAPPTR(pt1,pt2) {void *tmp=(void *)(pt1); (pt1)=(pt2); (void *)(pt2)=tmp;}
+#define ERRORQUIT(s) {cerr << s << endl; exit(1);}
+#define COREDUMP {int *ptr=NULL; *ptr=0;}
+#define ERRORQUITDUMP(s) {cerr << s << endl; COREDUMP;}
+
+#define THIS (*this)
+
+#define TRACEIT(var) cerr << #var << endl << var << endl;
+
+inline void rndseed(int seed=0) {
+  if (seed==0) {
+    struct timeval tv;
+    struct timezone tz;
+    gettimeofday(&tv,&tz);
+    srand(tv.tv_usec);
+  }
+  else {
+    srand(seed);
+  }
+}
+
+inline int random(int max) {
+  return rand()%max;
+}
+
+inline Real uniform01(void) {
+  return (Real)(rand())/(Real)RAND_MAX;
+}
+
+#endif
diff --git a/src/mkaxes.c++ b/src/mkaxes.c++
new file mode 100644
index 0000000..b999e06
--- /dev/null
+++ b/src/mkaxes.c++
@@ -0,0 +1,227 @@
+#include <fstream>
+#include "parse.h"
+#include "getvalue.h"
+#include "meshutil.h"
+#include "version.h"
+
+void calc_outshift(Array<rVector3d> *pshift, const Array<rVector3d> &vertex) {
+    rVector3d middle(0.,0.,0.);
+    for (int i=0; i<vertex.get_size(); i++) {
+      middle+=vertex(i);
+    }
+    middle=middle*(1./(Real)(vertex.get_size()));
+    pshift->resize(vertex.get_size());
+    for (int i=0; i<vertex.get_size(); i++) {
+      (*pshift)(i)=vertex(i)-middle;
+      (*pshift)(i).normalize();
+    }
+}
+
+// write extra help as plain text in *.hlp
+// extern char *helpstring;
+char *helpstring="";
+
+int main(int argc, char *argv[]) {
+  // parsing command line. See getvalue.hh for details;
+  int dotetra=0;
+  int dotri=0;
+  int dotrans=0;
+  Real color=0;
+  char *allvertexlabels="";
+  char *exporter_label="vtk";
+  Real zmax=MAXFLOAT;
+  Real zmin=MAXFLOAT;
+  Real zscale=1000.;
+  int sigdig=5;
+  int dohelp=0;
+  int dummy=0;
+  AskStruct options[]={
+    {"","MaKe Axes " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-h","Display more help",BOOLVAL,&dohelp},
+    {"-tetra","A boolean parameter",BOOLVAL,&dotetra},
+    {"-tri","A boolean parameter",BOOLVAL,&dotri},
+    {"-trans","Transform to coordinate system",BOOLVAL,&dotrans},
+    {"-col","Color",REALVAL,&color},
+    {"-vl","Vertices labels",STRINGVAL,&allvertexlabels},
+    {"-zmax","",REALVAL,&zmax},
+    {"-zmin","",REALVAL,&zmin},
+    {"-zscale","",REALVAL,&zscale},
+    {"-ef","Export format (default: vtk)",STRINGVAL,&exporter_label},
+    {"-sig","Number of significant digits printed (Default: 5)",INTVAL,&sigdig},
+    {"-d","Use all default values",BOOLVAL,&dummy}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+
+  if (!check_plug_in(MeshExporter(),exporter_label)) {
+    cerr << exporter_label << endl;
+    ERRORQUIT("Unknown export format");
+  }
+
+
+  if (dotrans) {
+    Array<Array<Real> > rawpts;
+    read_table(&rawpts,cin,1);
+    Array2d<Real> tmat;
+    Array<Real> shft;
+    if (dotri) {
+      tmat.resize(3,4);
+      shft.resize(4);
+      zero_array(&tmat);
+      zero_array(&shft);
+      tmat(0,2)=1.;
+      tmat(0,3)=0.5;
+      tmat(1,3)=sqrt(3.)/2.;
+      tmat(2,0)=1./zscale;
+      shft(0)=-zmin;
+    }
+    else if (dotetra) {
+      tmat.resize(3,5);
+      shft.resize(5);
+      zero_array(&tmat);
+      zero_array(&shft);
+      tmat(0,2)=1.;
+      tmat(0,3)=0.5;
+      tmat(1,3)=sqrt(3.)/2.;
+      tmat(0,4)=0.5;
+      tmat(1,4)=1./sqrt(12.);
+      tmat(2,4)=sqrt(2./3.);
+    }
+    else {
+      ERRORQUIT("Must specify -tri or -tetra");
+    }
+    for (int l=0; l<rawpts.get_size(); l++) {
+      if (rawpts(l).get_size()==0) {
+	cout << endl;
+      }
+      else {
+	Array<Real> tpt,tmp;
+	sum(&tmp,rawpts(l),shft);
+	product(&tpt,tmat,tmp);
+	for (int c=0; c<tpt.get_size(); c++) {
+	  if (c>0) {cout << " ";}
+	  cout << tpt(c);
+	}
+	cout << endl;
+      }
+    }
+    exit(0);
+  }
+
+  MeshExporter *pexporter=GenericPlugIn<MeshExporter>::create(exporter_label);
+
+  cout.setf(ios::fixed);
+  cout.precision(sigdig);
+
+  PolyFont3D font;
+  Array<AutoString> labels(4);
+  Real fontsize=0.05;
+  if (strlen(allvertexlabels)>0) {
+    AutoString aallvertexlabels(allvertexlabels);
+    char *begstr=aallvertexlabels;
+    char *endstr=begstr+strlen(begstr);
+    for (int l=0; l<labels.get_size(); l++) {
+      char *seek=begstr;
+      while (seek<endstr && *seek!=',') {seek++;}
+      *seek=0;
+      labels(l).set(begstr);
+      begstr=seek;
+      if (begstr<endstr) {begstr++;}
+    }
+
+    AutoString fontfilename;
+    get_atat_root(&fontfilename);
+    fontfilename+="/data/font.dat";
+    ifstream fontfile(fontfilename);
+    if (!fontfile) ERRORQUIT("Unable to open font file.");
+    font.init(fontfile);
+  }
+  Array<Real> colors(1);
+  colors(0)=color;
+
+  if (dotri) {
+    Array<rVector3d> vertex(3);
+    vertex(0)=rVector3d(0.,0.,0.);
+    vertex(1)=rVector3d(1.,0.,0.);
+    vertex(2)=rVector3d(0.5,sqrt(3.)/2.,0.);
+    if (strlen(allvertexlabels)>0) {
+      Array<rVector3d> outshift;
+      calc_outshift(&outshift,vertex);
+      LinkedList<rVector3d> listpts;
+      LinkedList<Array<int> > listpoly;
+      rVector3d right=rVector3d(1.,0.,0.)*fontsize;
+      rVector3d up=rVector3d(0.,0.,1.)*fontsize;
+      for (int i=0; i<3; i++) {
+	rVector3d where=vertex(i)+rVector3d(0.,0.,(zmax-zmin)/zscale/2.0)+outshift(i)*fontsize*2.-right*font.get_length(labels(i))/2.;
+	font.write(&listpts,&listpoly,where,right,up,labels(i));
+      }
+      Array<rVector3d> apts;
+      LinkedList_to_Array(&apts,listpts);
+      pexporter->write(cout,apts,listpoly,colors);
+    }
+    else {
+      Array<rVector3d> pts(6);
+      for (int i=0; i<3; i++) {
+	pts(i)=vertex(i);
+	pts(3+i)=vertex(i)+rVector3d(0.,0.,(zmax-zmin)/zscale);
+      }
+      LinkedList<Array<int> > polys;
+      for (int i=0; i<3; i++) {
+	Array<int> *ppoly=new Array<int>(2);
+	(*ppoly)(0)=i;
+	(*ppoly)(1)=(i+1)%3;
+	polys << ppoly;
+	ppoly=new Array<int>(2);
+	(*ppoly)(0)=i+3;
+	(*ppoly)(1)=((i+1)%3)+3;
+	polys << ppoly;
+	ppoly=new Array<int>(2);
+	(*ppoly)(0)=i;
+	(*ppoly)(1)=i+3;
+	polys << ppoly;
+      }    
+      pexporter->write(cout,pts,polys,colors);
+    }
+  }
+  if (dotetra) {
+    Array<rVector3d> vertex(4);
+    vertex(0)=rVector3d(0.,0.,0.);
+    vertex(1)=rVector3d(1.,0.,0.);
+    vertex(2)=rVector3d(0.5,sqrt(3.)/2.,0.);
+    vertex(3)=rVector3d(0.5,1./sqrt(12.),sqrt(2./3.));
+    if (strlen(allvertexlabels)>0) {
+      Array<rVector3d> outshift;
+      calc_outshift(&outshift,vertex);
+      LinkedList<rVector3d> listpts;
+      LinkedList<Array<int> > listpoly;
+      rVector3d right=rVector3d(1.,0.,0.)*fontsize;
+      rVector3d up=rVector3d(0.,0.,1.)*fontsize;
+      for (int i=0; i<4; i++) {
+	rVector3d where=vertex(i)+outshift(i)*fontsize*2.-right*font.get_length(labels(i))/2.;
+	font.write(&listpts,&listpoly,where,right,up,labels(i));
+      }
+      Array<rVector3d> apts;
+      LinkedList_to_Array(&apts,listpts);
+      pexporter->write(cout,apts,listpoly,colors);
+    }
+    else {
+      LinkedList<Array<int> > polys;
+      for (int i=1; i<4; i++) {
+	for (int j=0; j<i; j++) {
+	  Array<int> *ppoly=new Array<int>(2);
+	  (*ppoly)(0)=i;
+	  (*ppoly)(1)=j;
+	  polys << ppoly;
+	}
+      }
+      pexporter->write(cout,vertex,polys,colors);
+    }
+  }
+
+}
diff --git a/src/mkteci b/src/mkteci
new file mode 100755
index 0000000..00c7b33
--- /dev/null
+++ b/src/mkteci
@@ -0,0 +1,50 @@
+#!/bin/csh
+
+if ( $#argv == 0 ) then
+  echo No T-dependent eci files specified: using T-independent file eci.out only.
+  echo Use -h option for help.
+endif
+
+if ( "xx$1" == "xx-h" ) then
+  echo "Syntax: mkteci file1.eci ..."
+  echo " where file1.eci etc. is a list of T-dependent eci files obtained with"
+  echo " the clusterexpand command, e.g. "
+  echo " clusterexpand fvib    in the case of vibrational free energy or"
+  echo " clusterexpand felec   in the case of electronic free energy."
+  echo "Usually the file list is: fvib.eci felec.eci"
+  echo "                          ^vibrational ^electronic free energy "
+  exit
+endif
+
+if ( ! -e Trange.in ) then
+  echo Creating default Trange.in file... Please rerun mkteci.
+  echo 2000 21 >! Trange.in
+  echo "(see svsl -h for more info)"
+  exit 1
+endif
+
+set nblin=`(cat eci.out | wc -l ; awk '{print $2}' Trange.in) | awk '{c=$1; getline; t=$1; print (c+1)*t}'`
+
+set filelist=""
+
+foreach file ( $* )
+  set curfile=`echo ${file}.eci | sed 's/.eci.eci/.eci/g'`
+  if ( ! -e $curfile ) then
+    echo $curfile does not exist
+    exit 1
+  endif
+  if ( `cat $curfile | wc -l` != $nblin ) then
+    echo The length of $curfile is incompatible with the lengths of eci.out and the Trange.in file.
+    echo You may need to rerun clusterexpand and/or recalculate free energies for each structure.
+    exit 1
+  endif
+  set filelist="$filelist $curfile"
+end
+
+awk 'BEGIN {getline < "Trange.in"; nT=$2; neci=0;} {neci++; eci[neci]=$1;} END {for (T=1; T<=nT; T++) {for (n=1; n<=neci; n++) {print eci[n];}; print "";}}' eci.out >! E.eci
+
+cat Trange.in >! teci.out
+
+paste E.eci $filelist | awk '{if ($1=="") {print "";} else {n=split($0,a); s=0; for (i=1; i<=n; i++) {s+=a[i];} print s;}}' >> teci.out
+
+rm -f E.eci
diff --git a/src/mlhte.c++ b/src/mlhte.c++
new file mode 100644
index 0000000..5dcb2a3
--- /dev/null
+++ b/src/mlhte.c++
@@ -0,0 +1,701 @@
+
+class Multi_LHTE {
+  Array<> site_lookup;
+  Array<> mean_conc;
+public:
+  void init(  const Structure &lattice, const Array<int> &site_type_list, const SpaceGroup &space_group,
+	      const Structure &str,
+	      const LinkedList<ArrayrVector3d> &cluster_list);
+  void set_mean_field(int mf_on);
+  void set_eci(const Array<Real> &_eci);
+  void set_T_mu(Real _T, const Array<Real> &_mu);
+  Real get_phi();
+  const Array<Real> & get_concentration(void);
+};
+
+#include "drawpd.h"
+
+MF_ThermoData::MF_ThermoData(void): PhaseThermoData() {}
+
+MF_ThermoData::MF_ThermoData(  const Structure &lattice, const SpaceGroup &space_group,
+                  const Structure &str,
+                  const LinkedList<ArrayrVector3d> &cluster_list, const LinkedList<Real> &eci_list): PhaseThermoData() {
+    init(lattice,space_group,str,cluster_list,eci_list);
+  }
+
+void MF_ThermoData::init(const Structure &lattice, const SpaceGroup &space_group,
+                  const Structure &str,
+                  const LinkedList<ArrayrVector3d> &cluster_list, const LinkedList<Real> &eci_list) {
+  cur_phase=this;
+
+  volume=str.atom_pos.get_size();
+  max_flip=2.0;
+
+  E_ref=find_empty_eci(cluster_list,eci_list)/(Real)(lattice.atom_pos.get_size());
+  ideal_spin.resize(str.atom_type.get_size());
+  for (int i=0; i<ideal_spin.get_size(); i++) {ideal_spin(i)=(Real)str.atom_type(i);}
+  clusters.resize(str.atom_pos.get_size());
+  eci.resize(str.atom_pos.get_size());
+  rMatrix3d inv_cell=!str.cell;
+  for (int s=0; s<str.atom_pos.get_size(); s++) {
+    Array<ArrayrVector3d> o_cluster;
+    Array<Real> o_eci;
+    find_clusters_overlapping_site(&o_cluster,&o_eci,
+                  str.atom_pos(s),lattice,space_group,cluster_list,eci_list,1);
+    clusters(s).resize(o_cluster.get_size());
+    eci(s).resize(o_eci.get_size());
+    for (int c=0; c<o_cluster.get_size(); c++) {
+      clusters(s)(c).resize(o_cluster(c).get_size()-1);
+      eci(s)(c)=o_eci(c);
+      for (int i=1; i<o_cluster(c).get_size(); i++) {
+        clusters(s)(c)(i-1)=which_atom(str.atom_pos,o_cluster(c)(i),inv_cell);
+      }
+    }
+  }
+}
+
+  void MF_ThermoData::set_T_mu(Real T, Real mu) {
+    Array<Real> spin=ideal_spin;
+    Array<Real> dE(spin.get_size());
+    Real max_diff=MAXFLOAT;
+    int iter=0;
+    while (max_diff>spin_precision && iter<10000) {
+      iter++;
+      for (int s=0; s<spin.get_size(); s++) {
+        dE(s)=-mu;
+        for (int c=0; c<eci(s).get_size(); c++) {
+          Real spin_product=1.;
+          for (int i=0; i<clusters(s)(c).get_size(); i++) {
+            spin_product*=spin(clusters(s)(c)(i));
+          }
+          dE(s)+=eci(s)(c)*spin_product;
+        }
+      }
+      max_diff=0.;
+      for (int s=0; s<spin.get_size(); s++) {
+        Real new_spin;
+	if (-2.*dE(s) > 1e2*T) {
+	  new_spin=spin(s);
+	}
+	else {
+	  new_spin=(-1.+1.*exp(-2.*dE(s)/T))/(1.+exp(-2.*dE(s)/T));
+	}
+        new_spin=(new_spin+spin(s))/2.;
+        max_diff=MAX(max_diff,fabs(new_spin-spin(s)));
+        spin(s)=new_spin;
+      }
+    }
+    Real flip=0.;
+    for (int i=0; i<spin.get_size(); i++) {
+      flip=MAX(flip,fabs(ideal_spin(i)-spin(i)));
+    }
+    if (flip>max_flip) {
+      cur_x=0;
+      for (int s=0; s<spin.get_size(); s++) {
+        cur_x+=spin(s);
+      }
+      cur_x/=volume;
+      cur_phi=MAXFLOAT;
+    }
+    else {
+      cur_x=0.;
+      cur_phi=0.;
+      for (int s=0; s<spin.get_size(); s++) {
+        cur_x+=spin(s);
+	cur_phi+=-mu*spin(s);
+	for (int c=0; c<clusters(s).get_size(); c++) {
+	  Real prod=spin(s);
+	  for (int i=0; i<clusters(s)(c).get_size(); i++) {
+	    prod*=spin(clusters(s)(c)(i));
+	  }
+	  cur_phi+=eci(s)(c)*prod/(clusters(s)(c).get_size()+1);
+	}
+      }
+      if (T>0) {
+	for (int s=0; s<spin.get_size(); s++) {
+	  cur_phi+=-T*log(exp(-(1-spin(s))*dE(s)/T)+exp(-(-1-spin(s))*dE(s)/T));
+	}
+      }
+      cur_x/=volume;
+      cur_phi=cur_phi/volume+E_ref;
+    }
+  }
+
+  void MF_ThermoData::read(istream &file) {
+    file >> volume;
+    file >> ideal_spin;
+    file >> clusters;
+    file >> eci;
+    file >> max_flip;
+    file >> E_ref;
+  }
+
+  void MF_ThermoData::write(ostream &file) {
+    file << object_label() << endl;
+    file << volume << endl;
+    file << ideal_spin << endl;
+    file << clusters << endl;
+    file << eci << endl;
+    file << max_flip << endl;
+    file << E_ref << endl;
+  }
+
+Real MF_ThermoData::spin_precision=1e-3;
+
+LTE_ThermoData::LTE_ThermoData(void): PhaseThermoData() {}
+
+LTE_ThermoData::LTE_ThermoData(const Structure &lattice,
+			       const SpaceGroup &space_group,
+			       const Structure &str,
+			       const LinkedList<ArrayrVector3d> &cluster_list,
+			       const LinkedList<Real> &eci_list): PhaseThermoData() {
+    init(lattice,space_group,str,cluster_list,eci_list);
+}
+
+void LTE_ThermoData::init(const Structure &lattice,
+		     const SpaceGroup &space_group,
+		     const Structure &str,
+		     const LinkedList<ArrayrVector3d> &cluster_list,
+		     const LinkedList<Real> &eci_list) {
+  cur_phase=this;
+
+  x0=0.;
+  volume=str.atom_pos.get_size();
+  E0=volume*find_empty_eci(cluster_list,eci_list)/(Real)(lattice.atom_pos.get_size());
+
+  dE.resize(str.atom_pos.get_size());
+  dx.resize(str.atom_pos.get_size());
+  zero_array(&(dE));
+  zero_array(&(dx));
+
+  rMatrix3d inv_cell=!str.cell;
+  for (int s=0; s<str.atom_pos.get_size(); s++) {
+    dx(s)=-2*str.atom_type(s);
+    x0+=str.atom_type(s);
+    Array<ArrayrVector3d> o_cluster;
+    Array<Real> o_eci;
+    find_clusters_overlapping_site(&o_cluster,&o_eci,
+                  str.atom_pos(s),lattice,space_group,cluster_list,eci_list,1);
+    for (int c=0; c<o_cluster.get_size(); c++) {
+      int prod=str.atom_type(s);
+      for (int i=1; i<o_cluster(c).get_size(); i++) {
+        int atom=which_atom(str.atom_pos,o_cluster(c)(i),inv_cell);
+        prod*=str.atom_type(atom);
+      }
+      dE(s)+=-2.*(Real)prod*o_eci(c);
+      E0+=(Real)prod*o_eci(c)/(Real)(o_cluster(c).get_size());
+    }
+  }
+}
+
+  void LTE_ThermoData::set_T_mu(Real T, Real mu) {
+    if (T==0) {
+      cur_phi=(E0-mu*x0)/volume;
+      cur_x=x0/volume;
+      cur_E=E0/volume;
+    }
+    else {
+      cur_phi=MAXFLOAT;
+      cur_x=x0/volume;
+      cur_E=E0/volume;
+      Real num=x0;
+      Real numE=0.;
+      Real den=0.;
+      for (int i=0; i<dE.get_size(); i++) {
+	Real dF=dE(i)-mu*dx(i);
+	if (T>dF) return;
+	if (dF/T < 20) {
+	  Real b=exp(-dF/T);
+	  num+=dx(i)*b;
+	  numE+=dF*b;
+	  den+=b;
+	}
+      }
+      cur_phi=(E0-mu*x0-T*den)/volume;
+      cur_x=num/volume;
+      cur_E=(E0-mu*x0+numE)/volume;
+    }
+  }
+
+  Real LTE_ThermoData::E(Real T, Real mu) {
+    set_T_mu(T,mu);
+    return cur_E;
+  }
+
+  void LTE_ThermoData::read(istream &file) {
+    file >> E0;
+    file >> x0;
+    file >> volume;
+    file >> dE;
+    file >> dx;
+  }
+
+  void LTE_ThermoData::write(ostream &file) {
+    file << object_label() << endl;
+    file << E0 << endl;
+    file << x0 << endl;
+    file << volume << endl;
+    file << dE << endl;
+    file << dx << endl;
+  }
+
+  Real HTE_ThermoData::F_of_x(Real T, Real x) {
+    Real e=0;
+    for (int i=0; i<poly_x.get_size(); i++) {
+      e+=poly_x(i)*ipow(x,i);
+    }
+    if (x<-1.+zero_tolerance || x>1.-zero_tolerance) {
+      return e;
+    }
+    return e+T*((1+x)*log(1+x)+(1-x)*log(1-x)-2.*log(2.))/2.;
+  }
+
+  Real HTE_ThermoData::mu_of_x(Real T, Real x) {
+    if ((1.-fabs(x))<zero_tolerance) return (x<0 ? -MAXFLOAT : MAXFLOAT);
+    Real de=0;
+    for (int i=1; i<poly_x.get_size(); i++) {
+      de+=poly_x(i)*ipow(x,i-1)*(Real)i;
+    }
+    return de+T*log((1+x)/(1-x))/2.;
+  }
+
+  Real HTE_ThermoData::x_of_mu(Real T, Real mu) {
+    Real x=0.;
+    Real oldx=0.;
+    Real side=( mu_of_x(T,x)>mu ? -1 : 1);
+    while ( side*(mu-mu_of_x(T,x)) > 0. ) {
+      oldx=x;
+      x=(side+x)/2.;
+    }
+    Real min_x=MIN(x,oldx);
+    Real max_x=MAX(x,oldx);
+    while ((max_x-min_x)>dx) {
+      Real x=(max_x+min_x)/2.;
+      if (mu_of_x(T,x)>mu) {
+        max_x=x;
+      }
+      else {
+        min_x=x;
+      }
+    }
+    return (max_x+min_x)/2.;
+  }
+
+HTE_ThermoData::HTE_ThermoData(void): PhaseThermoData() {cur_phase=this;}
+
+HTE_ThermoData::HTE_ThermoData(const Structure &lattice,
+			       const SpaceGroup &space_group,
+			       const Structure &str,
+			       const LinkedList<ArrayrVector3d> &cluster_list,
+			       const LinkedList<Real> &eci_list): PhaseThermoData() {
+    init(lattice,space_group,str,cluster_list,eci_list);
+}
+
+void HTE_ThermoData::init(const Structure &lattice,
+		     const SpaceGroup &space_group,
+		     const Structure &str,
+		     const LinkedList<ArrayrVector3d> &cluster_list,
+		     const LinkedList<Real> &eci_list) {
+  simple_init(lattice.atom_pos.get_size(),space_group,cluster_list,eci_list);
+}
+
+void HTE_ThermoData::simple_init(int atom_per_unit_cell,
+			    const SpaceGroup &space_group,
+			    const LinkedList<ArrayrVector3d> &cluster_list,
+			    const LinkedList<Real> &eci_list) {
+    cur_phase=this;
+    int max_size=0;
+    LinkedListIterator<ArrayrVector3d> c(cluster_list);
+    for (; c; c++) {
+      max_size=MAX(max_size,c->get_size());
+    }
+    LinkedListIterator<Real> e(eci_list);
+    poly_x.resize(max_size+1);
+    zero_array(&poly_x);
+    c.init(cluster_list);
+    for (; c; c++,e++) {
+      poly_x(c->get_size())+=(*e)*(Real)calc_multiplicity(*c,space_group.cell,space_group.point_op,space_group.trans)/(Real)atom_per_unit_cell;
+    }
+  }
+
+  void HTE_ThermoData::set_T_mu(Real T, Real mu) {
+    cur_x=x_of_mu(T,mu);
+    cur_phi=F_of_x(T,cur_x)-mu*cur_x;
+  }
+
+  void HTE_ThermoData::read(istream &file) {
+    file >> poly_x;
+  }
+
+  void HTE_ThermoData::write(ostream &file) {
+    file << object_label() << endl;
+    file << poly_x;
+  }
+
+Real HTE_ThermoData::dx=1e-3;
+
+  SampledThermoData::SampledThermoData(void): PhaseThermoData() {}
+
+  SampledThermoData::SampledThermoData(Real _T0, Real _dT, const Array<Real> &_mu0,
+                     Real _dmu, const Array<ArrayReal> &_xs,
+                     const Array<ArrayReal> &_phis):
+    PhaseThermoData(), T0(_T0), dT(_dT), mu0(_mu0), dmu(_dmu), xs(_xs), phis(_phis) {
+    cur_phase=this;
+  }
+
+  void SampledThermoData::set_T_mu(Real T, Real mu) {
+    cur_phi=MAXFLOAT;
+    cur_x=0.;
+    int iT=(int)floor((T-T0)/dT);
+    if (iT<0 || iT>=mu0.get_size()-1) return;
+    Real fT=(T-T0-(Real)iT*dT)/dT;
+    int imu[2];
+    for (int l=0; l<2; l++) {
+      imu[l]=(int)floor((mu-mu0(iT+l))/dmu);
+      if (imu[l]<0) {
+        cur_x=xs(iT+l)(0);
+        return;
+      }
+      if (imu[l]>=xs(iT+l).get_size()-1) {
+        cur_x=xs(iT+l)(xs(iT+l).get_size()-1);
+        return;
+      }
+    }
+    Real fmu=(mu-(mu0(iT)+imu[0]*dmu))/dmu;
+    cur_x  =(1-fT)*((1-fmu)*xs(iT  )(imu[0])+fmu*xs(iT  )(imu[0]+1))
+            +  fT *((1-fmu)*xs(iT+1)(imu[1])+fmu*xs(iT+1)(imu[1]+1));
+    cur_phi=(1-fT)*((1-fmu)*phis(iT  )(imu[0])+fmu*phis(iT  )(imu[0]+1))
+            +  fT *((1-fmu)*phis(iT+1)(imu[1])+fmu*phis(iT+1)(imu[1]+1));
+  }
+
+  void SampledThermoData::read(istream &file) {
+    file >> T0;
+    file >> dT;
+    file >> mu0;
+    file >> dmu;
+    file >> xs;
+    file >> phis;
+  }
+
+  void SampledThermoData::write(ostream &file) {
+    file << object_label() << endl;
+    file << T0 << endl;
+    file << dT << endl;
+    file << mu0 << endl;
+    file << dmu << endl;
+    file << xs << endl;
+    file << phis << endl;
+  }
+
+  PhaseThermoData* PhaseListT::find_phase(Real T) {
+    LinkedListIterator<PhaseThermoData> i(list);
+    LinkedListIterator<Real> j(T_limit);
+    while (j && (*j)<T) {i++; j++;}
+    return i;
+  }
+
+  PhaseListT::PhaseListT(void): PhaseThermoData(), list() {cur_phase=this;}
+
+  PhaseThermoData *PhaseListT::add_phase(PhaseThermoData *phase, Real Tmax) {
+    list << phase;
+    T_limit << new Real(Tmax);
+    return phase;
+  }
+
+  void PhaseListT::set_T_mu(Real T, Real mu) {
+    PhaseThermoData *phase=find_phase(T);
+    if (!phase) {
+      cur_phi=MAXFLOAT;
+      cur_x=0;
+      return;
+    }
+    phase->set_T_mu(T,mu);
+    cur_phi=phase->phi();
+    cur_x=phase->x();
+  }
+
+  void PhaseListT::read(istream &file) {
+    int size;
+    file >> size;
+    for (int i=0; i<size; i++) {
+      Real T;
+      file >> T;
+      T_limit << new Real(T);
+    }
+    for (int i=0; i<size; i++) {
+      PhaseThermoData *phase=read_phase(file);
+      list << phase;
+    }
+  }
+
+  void PhaseListT::write(ostream &file) {
+    file << object_label() << endl;
+    file << list.get_size() << endl;
+    LinkedListIterator<Real> iT(T_limit);
+    for ( ; iT; iT++) {
+      file << *iT << endl;
+    }
+    LinkedListIterator<PhaseThermoData> il(list);
+    for ( ; il; il++) {
+      il->write(file);
+    }
+  }
+
+  PhaseThermoData* PhaseList::find_phase(Real T, Real mu) {
+    LinkedListIterator<PhaseThermoData> i(list);
+    Real min_phi=MAXFLOAT;
+    PhaseThermoData *phase=NULL;
+    for (; i; i++) {
+      if (i->phi(T,mu)<min_phi) {
+        min_phi=i->phi();
+        phase=i;
+      }
+    }
+    return phase;
+  }
+
+  PhaseList::PhaseList(void): PhaseThermoData(), list() {cur_phase=this;}
+
+  PhaseThermoData *PhaseList::add_phase(PhaseThermoData *phase) {
+    list << phase;
+    return phase;
+  }
+
+  void PhaseList::set_T_mu(Real T, Real mu) {
+    PhaseThermoData *phase=find_phase(T,mu);
+    phase->set_T_mu(T,mu);
+    cur_phi=phase->phi();
+    cur_x=phase->x();
+  }
+
+  void PhaseList::read(istream &file) {
+    int size;
+    file >> size;
+    for (int i=0; i<size; i++) {
+      PhaseThermoData *phase=read_phase(file);
+      list << phase;
+    }
+  }
+
+  void PhaseList::write(ostream &file) {
+    file << object_label() << endl;
+    file << list.get_size() << endl;
+    LinkedListIterator<PhaseThermoData> il(list);
+    for ( ; il; il++) {
+      il->write(file);
+    }
+  }
+
+  MiscibilityGap::MiscibilityGap(void): PhaseThermoData() {hi=NULL; lo[0]=NULL; lo[1]=NULL;}
+
+  MiscibilityGap::MiscibilityGap(PhaseThermoData *_hi, PhaseThermoData *_lo0, PhaseThermoData *_lo1): PhaseThermoData() {
+    hi=_hi;
+    lo[0]=_lo0;
+    lo[1]=_lo1;
+  }
+
+  MiscibilityGap::~MiscibilityGap() {delete hi; delete lo[0]; delete lo[1];}
+
+  void MiscibilityGap::set_T_mu(Real T, Real mu) {
+    if (lo[0]->phi(T,mu) < lo[1]->phi(T,mu)) {
+      if (hi->phi(T,mu) < lo[0]->phi(T,mu))
+	cur_phase=hi;
+      else
+        cur_phase=lo[0];
+    }
+    else {
+      if (hi->phi(T,mu) < lo[1]->phi(T,mu))
+	cur_phase=hi;
+      else
+        cur_phase=lo[1];
+    }
+    cur_phi=cur_phase->phi();
+    cur_x=cur_phase->x();
+  }
+
+  void MiscibilityGap::read(istream &file) {
+    hi=read_phase(file);
+    lo[0]=read_phase(file);
+    lo[1]=read_phase(file);
+  }
+
+  void MiscibilityGap::write(ostream &file) {
+    file << object_label() << endl;
+    hi->write(file);
+    lo[0]->write(file);
+    lo[1]->write(file);
+  }
+
+  PhaseObjectList::PhaseObjectList(void): list() {
+    list << new MF_ThermoData() << new LTE_ThermoData() 
+         << new HTE_ThermoData() << new SampledThermoData()
+         << new PhaseListT()  << new PhaseList()
+         << new MiscibilityGap();
+  }
+
+PhaseObjectList phaseobjectlist;
+
+PhaseThermoData *read_phase(istream &file) {
+  char buf[MAX_LINE_LEN];
+  buf[0]=0;
+  do {
+    file.get(buf,MAX_LINE_LEN-1);
+    file.get();
+  } while (strlen(buf)==0);
+  if (file.eof()) return NULL;
+  LinkedListIterator<PhaseThermoData> i(phaseobjectlist.list);
+  for ( ;i; i++) {
+    if (strcmp(buf,i->object_label())==0) {
+      PhaseThermoData *phase=i->new_object();
+      phase->read(file);
+      return phase;
+    }
+  }
+  return NULL;
+}
+
+Real tiny_phi=1e-4;
+
+void recurse_phase_boundaries(LinkedList<PhaseBoundary> *pb_list, const LinkedList<PhaseThermoData> &phases, Real T, Real mu0, Real mu1, Real dx) {
+  LinkedListIterator<PhaseThermoData> a(phases);
+  PhaseThermoData *phase[2]={NULL,NULL};
+  Real phi[2]={MAXFLOAT,MAXFLOAT};
+  for ( ; a; a++) {
+    if (a->phi(T,mu0)<phi[0]-tiny_phi) {
+      phase[0]=a;
+      phi[0]=a->phi(T,mu0);
+    }
+    if (a->phi(T,mu1)<phi[1]-tiny_phi) {
+      phase[1]=a;
+      phi[1]=a->phi(T,mu1);
+    }
+  }
+  if (phase[0]!=phase[1] ||
+      (phase[0]==phase[1] && phase[0]->get_sub_phase(T,mu0)!=phase[1]->get_sub_phase(T,mu1))
+     ) {
+    Real mu;
+    Real phi0=phase[0]->phi(T,mu0);
+    Real phi1=phase[1]->phi(T,mu1);
+    Real x0=phase[0]->x(T,mu0);
+    Real x1=phase[1]->x(T,mu1);
+    //    cout << phi0 << " " << x0 << " " << phi1 << " " << x1 << endl;
+    mu=((phi1+x1*mu1)-(phi0+x0*mu0))/(x1-x0);
+    //    cout << mu0 << " " << mu << " " << mu1 << endl;
+    if (mu<mu0+0.1*(mu1-mu0) || mu>mu1-0.1*(mu1-mu0)) {
+      mu=(mu0+mu1)/2.;
+    }
+    if (fabs(phase[0]->x(T,mu0) - phase[0]->x(T,mu0-(mu-mu0))) < dx && fabs(phase[1]->x(T,mu1) - phase[1]->x(T,mu1+(mu1-mu))) < dx ) {
+      PhaseBoundary *pb=new PhaseBoundary;
+        pb->x[0]=phase[0]->x(T,mu0);
+        pb->x[1]=phase[1]->x(T,mu1);
+        pb->phase[0]=phase[0];
+        pb->phase[1]=phase[1];
+        (*pb_list) << pb;
+    }
+    else {
+        recurse_phase_boundaries(pb_list, phases,T,mu0,mu,dx);
+        recurse_phase_boundaries(pb_list, phases,T,mu,mu1,dx);
+    }
+  }
+}
+
+void calc_phase_boundaries(LinkedList<PhaseBoundary> *pb_list, const LinkedList<PhaseThermoData> &phases,
+                           Real T, Real dx, const Array<Real> &mu_hints) {
+  for (int i=1; i<mu_hints.get_size(); i++) {
+    recurse_phase_boundaries(pb_list, phases,T,mu_hints[i-1],mu_hints[i],dx);
+  }
+}
+
+int same_phases(const LinkedList<PhaseBoundary> &pb_list1, const LinkedList<PhaseBoundary> &pb_list2) {
+  LinkedListIterator<PhaseBoundary> i1(pb_list1);
+  LinkedListIterator<PhaseBoundary> i2(pb_list2);
+  for (; i1 && i2; i1++, i2++) {
+    if (i1->phase[0]!=i2->phase[0] || i1->phase[1]!=i2->phase[1]) break;
+  }
+  if (i1 || i2) {
+    return 0;
+  }
+  else {
+    return 1;
+  }
+}
+
+void add_one_T(LinkedList<TwoPhaseRegion> *two_phase_list, Real T, const LinkedList<PhaseBoundary> &pb_list) {
+  LinkedListIterator<PhaseBoundary> i(pb_list);
+  for (; i; i++) {
+    LinkedListIterator<TwoPhaseRegion> j(*two_phase_list);
+    for (; j; j++) {
+      if (i->phase[0]==j->phase[0] && i->phase[1]==j->phase[1]) {
+        break;
+      }
+    }
+    if (!j) {
+      TwoPhaseRegion *tpr=new TwoPhaseRegion;
+      tpr->phase[0]=i->phase[0];
+      tpr->phase[1]=i->phase[1];
+      two_phase_list->add(tpr,j);
+    }
+    Array<Real> *conc=new Array<Real>(2);
+    (*conc)(0)=i->x[0];
+    (*conc)(1)=i->x[1];
+    j->x_list << conc;
+    j->T_list << new Real(T);
+  }
+}
+
+void calc_phase_boundaries(LinkedList<TwoPhaseRegion> *two_phase_list, const LinkedList<PhaseThermoData> &phases,
+                           Real dT, Real dx, const Array<Real> &mu_hints) {
+  LinkedList<PhaseBoundary> old_pb_list;
+  LinkedList<PhaseBoundary> pb_list;
+  calc_phase_boundaries(&old_pb_list, phases,dT,dx,mu_hints);
+  Real T=2*dT;
+  while (1) {
+    calc_phase_boundaries(&pb_list, phases,T,dx,mu_hints);
+    if (!same_phases(pb_list,old_pb_list)) {
+      LinkedListIterator<PhaseBoundary> i(old_pb_list);
+      LinkedListIterator<PhaseBoundary> j(old_pb_list);
+      j++;
+      while (j) {
+        LinkedListIterator<PhaseBoundary> k(pb_list);
+        for ( ; k; k++) {
+          if (k->phase[0]==i->phase[1] || k->phase[1]==i->phase[1]) break;
+        }
+        if (!k) {
+          Real mean=(i->x[1] + j->x[0])/2.;
+          i->x[1]=mean;
+          j->x[0]=mean;
+        }
+        i++;
+        j++;
+      }
+      add_one_T(two_phase_list, T,old_pb_list);
+    }
+    add_one_T(two_phase_list, T,pb_list);
+    if (pb_list.get_size()==0) break;
+    T+=dT;
+    old_pb_list.delete_all();
+    transfer_list(&old_pb_list,&pb_list);
+  }
+}
+
+void write_phase_diagram(const LinkedList<TwoPhaseRegion> &two_phase_list, ostream &file) {
+  LinkedListIterator<TwoPhaseRegion> i(two_phase_list);
+  for (; i; i++) {
+    Array<ArrayReal> x;
+    Array<Real> T;
+    LinkedList_to_Array(&x,i->x_list);
+    LinkedList_to_Array(&T,i->T_list);
+    for (int j=0; j<T.get_size(); j++) {
+      file << x(j)(0) << " " << T(j) << endl;
+    }
+    for (int j=T.get_size()-1; j>=0; j--) {
+      file << x(j)(1) << " " << T(j) << endl;
+    }
+    file << endl;
+  }
+}
+
+Real E_from_phi(Real T, Real mu, PhaseThermoData *p) {
+  Real dT=MIN(T,1e-3);
+  return p->phi(T,mu)-T*(p->phi(T+dT,mu)-p->phi(T-dT,mu))/(2*dT);
+}
diff --git a/src/mmaps.c++ b/src/mmaps.c++
new file mode 100644
index 0000000..d7ee281
--- /dev/null
+++ b/src/mmaps.c++
@@ -0,0 +1,541 @@
+#include <fstream.h>
+#include <strstream.h>
+#include <iomanip.h>
+#include <unistd.h>
+#include <sys/stat.h>
+#include "parse.h"
+#include "mrefine.h"
+#include "getvalue.h"
+
+#include "version.h"
+
+extern char *helpstring;
+
+int sigdig=6;
+
+// Creates a directory containing a file describing a new structure.;
+// ARG:
+//  str: (IN) structure to write out;
+//  lat: (IN)               \ ;
+//  site_type_list: (IN)    | describes the lattice (see parse.h);
+//  atom_label: (IN)        / ;
+//  axes: (IN) coordinate system in which to express coordinates;
+void write_structure_file(const StructureInfo &str, const Structure &lat,
+			  const Array<Arrayint> &site_type_list, const Array<AutoString> &atom_label, const rMatrix3d &axes) {
+  mkdir(str.label,S_IRWXU | S_IRWXG | S_IRWXO);
+  if (chdir(str.label)==0) {
+    ofstream file("str.out");
+    file.setf(ios::fixed);
+    file.precision(sigdig);
+    write_structure(str,lat,site_type_list,atom_label, axes, file);
+    ofstream waitfile("wait");
+    chdir("..");
+  }
+}
+
+// Writes all the output files describing the current state;
+// of the cluster expansion (see class CEFitInfo in raffine.h).
+void write_fit_info(const CEFitInfo &fitinfo, const Structure &lattice,
+		    const Array<Arrayint> &site_type_list, const Array<AutoString> &atom_label, const rMatrix3d &axes, const char *propnameext="eci.out") {
+  ofstream log("maps.log");
+  log << "Maps version " MAPS_VERSION << endl;
+  if (fitinfo.status & CEFitInfo::fit_impossible) {
+    log << "Not enough known energies to fit CE" << endl;
+  }
+  else {
+#ifdef SLOWENUMALGO
+    log << "The internal database of structures extends up to " << fitinfo.max_volume*lattice.atom_type.get_size() << " atoms/unit cell, see predstr.out" << endl;
+#else
+    log << "The internal database of structures extends at least up to " << MAX(0,fitinfo.max_volume-1)*lattice.atom_type.get_size() << " atoms/unit cell, see predstr.out" << endl;
+#endif
+    if (fitinfo.status & CEFitInfo::gs_problem) {
+      log << "Among structures of known energy, true ground states differ from fitted ground states" << endl;
+    }
+    else {
+      log << "Among structures of known energy, true and predicted ground states agree" << endl;
+    }
+    if (fitinfo.status & CEFitInfo::new_gs) {
+      log << "New ground states with at most " << fitinfo.max_volume*lattice.atom_type.get_size() << " atoms/unit cell predicted , see predstr.out" << endl;
+    }
+    if (fitinfo.status==CEFitInfo::fit_ok) {
+      //log << "No other ground states of " << fitinfo.max_volume*lattice.atom_type.get_size() << " atoms/unit cell or less exist." << endl;
+      log << "No other ground states of " << MAX(0,fitinfo.max_volume-1)*lattice.atom_type.get_size() << " atoms/unit cell or less exist." << endl;
+    }
+    // insert range todo;
+    log << "Crossvalidation score: " << fitinfo.cv << endl;
+    ofstream fit_file("fit.out");
+    fit_file.setf(ios::fixed);
+    fit_file.precision(sigdig);
+    for (int i=0; i<fitinfo.energy.get_size(); i++) {
+      for (int j=0; j<fitinfo.concentration(i).get_size(); j++) { 
+	fit_file << fitinfo.concentration(i)(j) << " ";
+      }
+      fit_file << fitinfo.energy(i)<< " " 
+               << fitinfo.fitted_energy(i)<< " " 
+               << fitinfo.energy(i)-fitinfo.fitted_energy(i)<< " " 
+	       << fitinfo.weight(i) << " " 
+	       << fitinfo.pstr(i)->label << endl;
+    }
+    ofstream gs_file("gs.out");
+    gs_file.setf(ios::fixed);
+    gs_file.precision(sigdig);
+    for (int i=0; i<fitinfo.gs_list.get_size(); i++) {
+      int gs=fitinfo.gs_list(i);
+      for (int j=0; j<fitinfo.concentration(gs).get_size(); j++) {
+	gs_file << fitinfo.concentration(gs)(j) << " ";
+      }
+      gs_file << fitinfo.energy(gs) << " " 
+	      << fitinfo.fitted_energy(gs) << " " 
+	      << fitinfo.energy(gs)-fitinfo.fitted_energy(gs) << " " 
+	      << fitinfo.pstr(gs)->label << endl;
+    }
+
+    {
+      ofstream gs_connect("gs_connect.out");
+      LinkedListIterator<PolytopeFace> i(fitinfo.hull);
+      for (; i; i++) {
+	for (int j=0; j<i->pts.get_size(); j++) {
+	  gs_connect << fitinfo.pstr(i->pts(j))->label << " ";
+	}
+	gs_connect << endl;
+      }
+    }
+
+    {
+      // print chemical potentials;
+      int dimlong=fitinfo.conc_to_fullconc.get_size()(0);
+      int dimshort=fitinfo.conc_to_fullconc.get_size()(1);
+      Array2d<Real> CC,CCi,A,CCiAt;
+      Array2d<Real> mu_to_fullmu;
+      inner_product(&CC,fitinfo.corr_to_fullconc,fitinfo.corr_to_fullconc);
+      invert_matrix(&CCi,CC);
+      A.resize(fitinfo.corr_to_conc.get_size()(0),fitinfo.corr_to_conc.get_size()(1)+1);
+      zero_array(&A);
+      for (int i=0; i<fitinfo.corr_to_conc.get_size()(0); i++) {
+	for (int j=0; j<fitinfo.corr_to_conc.get_size()(1); j++) {
+	  A(i,1+j)=fitinfo.corr_to_conc(i,j);
+	}
+      }
+      outer_product(&CCiAt,CCi,A);
+      product(&mu_to_fullmu,fitinfo.corr_to_fullconc,CCiAt);
+      ofstream mufile("chempot.out");
+      Array<Array<Real> > gs_mu(fitinfo.gs_list.get_size());
+      for (int j=0; j<fitinfo.gs_list.get_size(); j++) {
+        gs_mu(j).resize(dimlong);
+	zero_array(&gs_mu(j));
+      }
+      Array<int> gs_nb_mu(fitinfo.gs_list.get_size());
+      zero_array(&gs_nb_mu);
+      mufile << "chemical potentials stabilizing multiphase equilibria" << endl;
+      mufile << "ground state indices , structure labels : chemical potentials" << endl;
+      LinkedListIterator<PolytopeFace> i(fitinfo.hull);
+      for (; i; i++) {
+        Array<Real> full_mu;
+	Array<Real> short_mu(i->up.get_size()-1);
+	Real e=i->up(short_mu.get_size());
+	for (int j=0; j<short_mu.get_size(); j++) {
+	  short_mu(j)=-(i->up(j))/e;
+	}
+	product(&full_mu,mu_to_fullmu,short_mu);
+	for (int j=0; j<full_mu.get_size(); j++) {
+	  full_mu(j)+=(i->c)/e;
+	}
+	/*
+	for (int j=0; j<i->pts.get_size(); j++) {
+	  cerr << j << " " << fitinfo.fitted_energy(i->pts(j))-inner_product(full_mu,fitinfo.concentration(i->pts(j))) << " ";
+	}
+	cerr << endl;
+	*/
+	for (int j=0; j<i->pts.get_size(); j++) {
+          int gs=index_in_array(fitinfo.gs_list,i->pts(j));
+          sum(&gs_mu(gs),gs_mu(gs),full_mu);
+	  gs_nb_mu(gs)++;
+	  mufile << gs << " ";
+	}
+	mufile << " , ";
+	for (int j=0; j<i->pts.get_size(); j++) {
+	  mufile << fitinfo.pstr(i->pts(j))->label << " ";
+	}
+        mufile << ": ";
+        for (int j=0; j<full_mu.get_size(); j++) {
+          mufile << full_mu(j) << " ";
+        }
+        mufile << endl;
+      }
+      mufile << "chemical potentials stabilizing each ground state" << endl;
+      mufile << "ground state index , structure label : chemical potentials" << endl;
+      for (int j=0; j<gs_mu.get_size(); j++) {
+        mufile << j << " , " << fitinfo.pstr(fitinfo.gs_list(j))->label << " : ";
+	for (int i=0; i<gs_mu(j).get_size(); i++) {
+	  mufile << gs_mu(j)(i)/(Real)(gs_nb_mu(j)) << " ";
+	}
+        mufile << endl;
+      }
+    }
+
+    ofstream eci_file(propnameext);
+    eci_file.setf(ios::fixed);
+    eci_file.precision(sigdig);
+    ofstream cluster_file("clusters.out");
+    cluster_file.setf(ios::fixed);
+    cluster_file.precision(sigdig);
+    rMatrix3d iaxes=!axes;
+    for (int i=0; i<fitinfo.eci.get_size(); i++) {
+      eci_file << fitinfo.eci(i) << endl;
+      cluster_file << (int)(fitinfo.multiplicity(i)) << endl;
+      cluster_file << get_cluster_length(fitinfo.cluster(i).clus) << endl;
+      cluster_file << fitinfo.cluster(i).clus.get_size() << endl;
+      for (int j=0; j<fitinfo.cluster(i).clus.get_size(); j++) {
+	cluster_file << (iaxes*fitinfo.cluster(i).clus(j)) << " " << fitinfo.cluster(i).site_type(j) << " " << fitinfo.cluster(i).func(j) << endl;
+      }
+      cluster_file << endl;
+    }
+    ofstream gsstr_file("gs_str.out");
+    gsstr_file.setf(ios::fixed);
+    gsstr_file.precision(sigdig);
+    for (int i=0; i<fitinfo.gs_list.get_size(); i++) {
+      write_structure(*fitinfo.pstr(fitinfo.gs_list(i)),lattice,site_type_list,atom_label, axes, gsstr_file);
+      gsstr_file << "end" << endl << endl;
+    }
+  }
+}
+
+int update_structure(StructureInfo *pstr, Real atom_factor, const char *propname="energy") {
+  int changed=0;
+  StructureInfo::Status new_status;
+  Real new_energy;
+  if (MyMPIobj.file_exists("error")) {
+    new_status=StructureInfo::error;
+  }
+  else if (MyMPIobj.file_exists(propname)) {
+    new_status=StructureInfo::calculated;
+    new_energy=MAXFLOAT;
+    if (MyMPIobj.is_root()) {
+      ifstream file(propname);
+      if (file) {
+	file >> new_energy;
+      }
+    }
+    MyMPI_BcastStream(&new_energy);
+    if (new_energy!=MAXFLOAT) {
+      // if the file energy contains a valid number use it as energy;
+      if (atom_factor>0) {
+	new_energy*=atom_factor/(Real)(pstr->atom_pos.get_size());
+      }
+      else {
+	new_energy*=fabs(atom_factor);
+      }
+    }
+    else {
+      // if anythings goes wrong: error;
+      new_status=StructureInfo::error;	  }
+  }
+  else {
+    // if neither error nor calculated => is being calculated;
+    new_status=StructureInfo::busy;
+  }
+  // a structure has changed if its status or energy has changed;
+  if (new_status!=pstr->status) changed=1;
+  if (new_status==StructureInfo::calculated && pstr->status==StructureInfo::calculated) {
+    if (new_energy!=pstr->energy) changed=1;
+  }
+  // update values in memory;
+  pstr->status=new_status;
+  pstr->energy=new_energy;
+  // indicates if the structure has changed;
+  return changed;
+}
+
+int update_all_structures(StructureBank<StructureInfo> *pstr_bank, const Structure &lattice, const Array<Arrayint> &site_type_list, const Array<AutoString> &atom_label, char *propname="energy", int intensive=0) {
+  Real atom_factor=(intensive ? -lattice.atom_pos.get_size() : lattice.atom_pos.get_size());
+  int changed=0;
+  // list structures on disk;
+  LinkedList<AutoString> label_on_disk;
+  if (MyMPIobj.is_root()) {
+    system("ls */str.out 2> /dev/null | sed 's+/str.out++g' > strlist.out");
+    ifstream strfile("strlist.out");
+    while (strfile && !strfile.eof()) {
+      char buf[MAX_LINE_LEN];
+      buf[0]=0;
+      strfile.get(buf,MAX_LINE_LEN-1);
+      char tmp;
+      strfile.get(tmp);
+      if (strlen(buf)==0) break;
+      label_on_disk << new AutoString(buf);
+    }
+    unlink("strlist.out"); // cleanup structure list file;
+  }
+  MyMPI_BcastStream(&label_on_disk);
+
+  LinkedListIterator<StructureInfo> i(pstr_bank->get_structure_list());
+  for (; i; i++) {
+    if (!(i->status & StructureInfo::unknown)) {
+      LinkedListIterator<AutoString> i_disk(label_on_disk);
+      for ( ; i_disk; i_disk++) {
+	if (i->label==*i_disk) break;
+      }
+      if (!i_disk) {
+	i->status=StructureInfo::unknown;
+	changed=1;
+      }
+      else {
+	if (chdir(i->label)==0) {
+	  if (update_structure(&(*i),atom_factor,propname)) changed=1;
+	  delete label_on_disk.detach(i_disk);
+	  chdir("..");
+	}
+      }
+    }
+  }
+
+  LinkedListIterator<AutoString> i_disk(label_on_disk);
+  for (; i_disk; i_disk++) {
+    int str_is_ok=0;
+    StructureInfo str;
+    if (MyMPIobj.is_root()) {
+      if (chdir(*i_disk)==0) {
+	ifstream strfile("str.out");
+	if (strfile) {
+	  str_is_ok=parse_structure_file(&str.cell,&str.atom_pos,&str.atom_type,atom_label,strfile);
+	}
+	chdir("..");
+      }
+      else {
+	cerr << "Unable to cd to " << *i_disk << endl;
+      }
+      if (!str_is_ok) cerr << "Error while reading structure " << *i_disk << endl;
+    }
+    MyMPI_BcastStream(&str_is_ok);
+    MyMPI_BcastStream(&str);
+
+    if (str_is_ok) {
+      if (str.atom_pos.get_size()==0) {
+	cerr << "Problem reading structure " << *i_disk << endl;
+	ERRORQUIT("Aborting.");
+      }
+      if (fix_atom_type(&str,lattice,site_type_list,0)) {
+	StructureInfo *pstr;
+	if (pstr_bank->add_structure(str,&pstr)) {
+	  pstr->label.set(*i_disk);
+	  if (update_structure(pstr,atom_factor,propname)) changed=1;
+	}
+	else {
+	  if (pstr->status & StructureInfo::unknown) {
+	    pstr->label.set(*i_disk);
+	    if (update_structure(pstr,atom_factor,propname)) changed=1;
+	  }
+	  else {
+	    if (MyMPIobj.is_root()) cerr << "Structure " << *i_disk <<" not loaded since it is the same as structure " << pstr->label << endl;
+	  }
+	}
+      }
+      else {
+	if (MyMPIobj.is_root()) cerr << "Unable to read structure " << *i_disk << " due to geometric incompatibilities with the lattice." << endl;
+      }
+    }
+  }
+  return changed;
+}
+
+#define MAPS_IS_RUNNING "maps_is_running"
+
+int main(int argc, char *argv[]) {
+  MyMPIobj.init(argc,argv);
+  // parse command line arguments or display help (see getvalue.h);
+  int dohelp=0;
+  char *latticefilename="lat.in";
+  int polltime=10;
+  int max_multiplet=4;
+  int dummy=0;
+  int quiet=0;
+  int gsnbatom=0;
+  char *conc_file="crange.in";
+  int do2D=0;
+  Real complexity_exp=3.;
+  Real high_energy=MAXFLOAT;
+  int user_max_vol=32000;
+  char *predictor_labels="";
+  char *algo_label="std";
+  char *corrfunc_label="trigo";
+  char *propname="energy";
+  int ignore_gs=0;
+  int intensive=0;
+  AskStruct options[]={
+    {"","MIT Ab initio Phase Stability (MAPS) code " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-h","Display more help",BOOLVAL,&dohelp},
+    {"-l","Input file defining the lattice (default: lat.in)",STRINGVAL,&latticefilename},
+    {"-z","Tolerance for finding symmetry operations (default: 1e-3)",REALVAL,&zero_tolerance},
+    {"-c","Exponent of the order of complexity (default: 3)",REALVAL,&complexity_exp},
+    {"-t","Time between disk reads in sec (default: 10 sec)",INTVAL,&polltime},
+    {"-m","Maximum number of points in cluster (default 4)",INTVAL,&max_multiplet},
+    {"-g","Extend ground state search up to structures having at least that many atoms.",INTVAL,&gsnbatom},
+    {"-cr","Concentration region input file",STRINGVAL,&conc_file},
+    {"-he","Highest predicted energy, above ground state hull, allowed when generating structures (default: no limit)",REALVAL,&high_energy},
+    {"-mv","Maximum volume (number of atom per unit cell) allowed when generating structures (default: no limit)",INTVAL,&user_max_vol},
+    {"-2d","Find supercells along a and b axes only",BOOLVAL,&do2D},
+    {"-p","Predictor plugins to use (examples: -p=es or -p=es_cs)",STRINGVAL,&predictor_labels},
+    {"-ks","same as -p",STRINGVAL,&predictor_labels},
+    {"-fa","Select fitting algorithm (default: built-in)",STRINGVAL,&algo_label},
+    {"-crf","Select correlation functions (default: trigo)",STRINGVAL,&corrfunc_label},
+    {"-pn","Property to cluster expand (default: energy)",STRINGVAL,&propname},
+    {"-ig","Ignore whether cluster expansion predicts correct ground states",BOOLVAL,&ignore_gs},
+    {"-pa","Quantity to expand is already per atom",BOOLVAL,&intensive},
+    {"-q","Quiet mode (do not print status to stderr)",BOOLVAL,&quiet},
+    {"-sig","Number of significant digits to print in output files",INTVAL,&sigdig},
+    {"-d","Use all default values",BOOLVAL,&dummy}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+
+  if (MyMPIobj.file_exists(MAPS_IS_RUNNING)) {
+    ERRORQUIT("Maps is already running in this directory. To override this error, type rm " MAPS_IS_RUNNING);
+  }
+  if (MyMPIobj.is_root()) {
+    ofstream tmp(MAPS_IS_RUNNING);
+  }
+  
+  // read in lattice (see parse.h);
+  Structure lat;
+  Array<Arrayint> site_type_list;
+  Array<AutoString> atom_label;
+  rMatrix3d axes;
+  if (MyMPIobj.is_root()) {
+    ifstream file(latticefilename);
+    if (!file) ERRORQUIT("Unable to open lattice file.");
+    parse_lattice_file(&lat.cell, &lat.atom_pos, &lat.atom_type, &site_type_list, &atom_label, file, &axes);
+    if (fabs(det(lat.cell))<zero_tolerance) ERRORQUIT("Lattice vectors are coplanar.");
+    wrap_inside_cell(&lat.atom_pos,lat.atom_pos,lat.cell);
+    {
+      ofstream labelfile("atoms.out");
+      for (int i=0; i<atom_label.get_size(); i++) {
+	labelfile << atom_label(i) << endl;
+      }
+    }
+  }
+  MyMPI_BcastStream(&lat);
+  MyMPI_BcastStream(&site_type_list);
+  MyMPI_BcastStream(&atom_label);
+  MyMPI_BcastStream(&axes);
+
+  // check number of components;
+  int maxt=0;
+  for (int i=0; i<site_type_list.get_size(); i++) {
+    maxt=MAX(site_type_list(i).get_size(),maxt);
+  }
+  if (maxt==1) {
+    ERRORQUIT("Nothing to cluster expand!");
+  }
+  // find space group (see findsym.h);
+  SpaceGroup spacegroup;
+  spacegroup.cell=lat.cell;
+  find_spacegroup(&spacegroup.point_op,&spacegroup.trans,lat.cell,lat.atom_pos,lat.atom_type);
+  if (contains_pure_translations(spacegroup.point_op,spacegroup.trans)) {
+    if (MyMPIobj.is_root()) cerr << "Warning: unit cell is not primitive." << endl;
+  }
+
+  // initialize a table of correlation functions;
+  if (!check_plug_in(CorrFuncTable(),corrfunc_label)) {
+    ERRORQUIT("Aborting");
+  }
+  CorrFuncTable *pcorrfunc=GenericPlugIn<CorrFuncTable>::create(corrfunc_label);
+
+  // initialize a cluster expansion object (with user-specified algorithm, if requested);
+  if (!check_plug_in(ClusterExpansionCreator(),algo_label)) {
+    ERRORQUIT("Aborting");
+  }
+  ClusterExpansionCreator *pcec=GenericPlugIn<ClusterExpansionCreator>::create(algo_label);
+  ClusterExpansion *pce=pcec->create(lat,site_type_list,atom_label,spacegroup,pcorrfunc);
+  delete pcec;
+
+  // initialize cluster expansion object parameters;
+  pce->max_multiplet=max_multiplet; // sets the maximum number of point per cluster;
+  pce->complexity_exp=complexity_exp;
+  pce->set_highest_energy_allowed(high_energy);
+  pce->set_maximum_volume_allowed(user_max_vol);
+  LinkedList<LinearInequality> ineq;
+  if (strlen(conc_file)>0) {
+    ifstream crangefile(conc_file);
+    if (crangefile) {
+      read_inequalities(&ineq,atom_label,crangefile);
+    }
+  }
+  pce->set_concentration_range(ineq,ignore_gs);
+  if (!check_plug_in(EnergyPredictor(),predictor_labels)) {
+    ERRORQUIT("Aborting");
+  }
+  pce->set_predictor_labels(predictor_labels);
+  pce->access_structure_bank().set_2D_mode(do2D);
+
+  if (gsnbatom) {
+    if (!quiet && MyMPIobj.is_root()) cerr << "Generating structures for ground state search." << endl;
+    int maxvol=(gsnbatom+lat.atom_pos.get_size()-1)/lat.atom_pos.get_size();
+    for (int i=1; i<=maxvol; i++) {
+      if (!quiet && MyMPIobj.is_root()) cerr << "Volume= " << i*lat.atom_pos.get_size() << "/" << gsnbatom << endl;
+      pce->access_structure_bank().find_new_structures(i);
+    }
+    if (!quiet && MyMPIobj.is_root()) cerr << "done!" << endl;
+  }
+
+  // clear up fit status file;
+  CEFitInfo fitinfo;
+  fitinfo.status=CEFitInfo::fit_impossible;
+  ostrstream propnameext;
+  if (strcmp(propname,"energy")==0) {
+    propnameext << "eci.out" << '\0';
+  }
+  else {
+    propnameext << propname << ".eci" << '\0';
+  }
+  if (MyMPIobj.is_root()) write_fit_info(fitinfo,lat,site_type_list,atom_label,axes,propnameext.str());
+
+  // main loop: wait for "events";
+  while (1) {
+    MyMPIobj.barrier();
+    // look for updated structure status/energy;
+    while (update_all_structures(&(pce->access_structure_bank()),lat,site_type_list,atom_label,propname,intensive) || MyMPIobj.file_exists("refresh")) {
+      while (MyMPIobj.file_exists("refresh") && MyMPIobj.is_root()) unlink("refresh");
+      // if there are changes, fit a new CE;
+      CEFitInfo fitinfo;
+      if (!quiet && MyMPIobj.is_root()) cerr << "Finding best cluster expansion..." << endl;
+      pce->find_best_cluster_choice(&fitinfo); //fit;
+      if (MyMPIobj.is_root()) write_fit_info(fitinfo,lat,site_type_list,atom_label,axes,propnameext.str()); //print results;
+      if (!quiet && MyMPIobj.is_root()) cerr << "done!" << endl;
+    }
+    // check if user wants to abort;
+    if (MyMPIobj.file_exists("stop")) break;
+    // check if user wants a new structure;
+    if (MyMPIobj.file_exists("ready")) {
+      StructureInfo *pstr;
+      if (!quiet && MyMPIobj.is_root()) cerr << "Finding best structure..." << endl;
+      // first try to find the best structure;
+      pstr=pce->find_best_structure();
+      // if we don't have enough info yet, find the next structure needed to fit a minimal CE;
+      if (!pstr) pstr=pce->find_initial_structures();
+      // if we don't have enough info yet, just find the cheapest structure to compute;
+      if (!pstr) pstr=pce->find_first_unknown_structure();
+      if (MyMPIobj.is_root()) {
+	write_structure_file(*pstr,lat,site_type_list,atom_label,axes); // write structure;
+	while (file_exists("ready") && MyMPIobj.is_root()) unlink("ready"); // tell user we're done;
+      }
+      pstr->status=StructureInfo::busy; // mark structure as busy;
+      if (!quiet && MyMPIobj.is_root()) cerr << "done!" << endl;
+    }
+    for (int t=0; t<polltime; t++) {
+      if (MyMPIobj.file_exists("refresh")) break;
+      sleep(1); // wait a little;
+    }
+  }
+  if (MyMPIobj.is_root()) {
+    unlink("stop");
+    unlink(MAPS_IS_RUNNING);
+  }
+  delete pce;
+  delete pcorrfunc;
+  MyMPIobj.barrier();
+}
diff --git a/src/mmapshelp.hlp b/src/mmapshelp.hlp
new file mode 100755
index 0000000..cbee05e
--- /dev/null
+++ b/src/mmapshelp.hlp
@@ -0,0 +1,285 @@
+-> What does this program do?
+
+This is the multicomponent version of the maps code.
+
+It gradually constructs a increasingly more accurate cluster expansion.
+A user-provided script running concurrently is responsible for notifying
+maps when computer time is available. maps creates files describing
+structures whose energy should be calculated. The user-provided script
+sets up the runs needed to calculate the energy of these structures.
+As maps becomes aware of more and more structural energies, it gradually
+improves the precision of the cluster expansion, which is continously
+written to an output file.
+The code terminates when a stop file is created by typing, for instance,
+touch stop
+
+NOTE: Fully functional scripts are included with the package:
+pollmach and runstruct_vasp.
+For for more information type
+  pollmach
+  runstruct_vasp -h
+
+-> Format of the input file defining the lattice (specified by the -l option)
+
+First, the coordinate system a,b,c is specified, either as
+[a] [b] [c] [alpha] [beta] [gamma]
+or as:
+[ax] [ay] [az]
+[bx] [by] [bz]
+[cx] [cy] [cz]
+Then the lattice vectors u,v,w are listed, expressed in the coordinate system just defined:
+[ua] [ub] [uc]
+[va] [vb] [vc]
+[wa] [wb] [wc]
+Finally, atom positions and types are given, expressed in the same coordinate system
+as the lattice vectors:
+[atom1a] [atom1b] [atom1c] [atom1types]
+[atom2a] [atom2b] [atom2c] [atom2types]
+etc.
+
+-The atom type is a comma-separated list of the atomic
+ symbols of the atoms that can sit the lattice site.
+-When only one symbol is listed, this site is ignored for the purpose
+ of calculating correlations, but not for determining symmetry.
+
+Examples:
+
+The fcc lattice of the Cu-Au system:
+3.8 3.8 3.8 90 90 90
+0   0.5 0.5
+0.5 0   0.5
+0.5 0.5 0
+0 0 0 Cu,Au
+
+A lattice for the Li_x Co_y Al_(1-y) O_2 system:
+ 0.707 0.707 6.928 90 90 120
+ 0.3333  0.6667 0.3333
+-0.6667 -0.3333 0.3333
+ 0.3333 -0.3333 0.3333
+ 0       0      0       Li,Vac
+ 0.3333  0.6667 0.0833  O
+ 0.6667  0.3333 0.1667  Co,Al
+ 0       0      0.25    O
+
+Optional input file: ref_energy.in
+
+  Contains the reference energy (per active site, i.e. those that can host more than one specie)
+   to be subtracted to get formation energies.
+  The atomic reference energies must be in the same order as in the atoms.out file.
+  If this file is omitted, the energies of the structures with the most
+  extreme compositions are used to determine the reference energies,
+  which are then output to the ref_energy.out file.
+
+Optional input file: nbclusters.in
+  Allows the user to manually select which clusters to include in the fit.
+  This file should contains:
+    number of pairs to include
+    number of triplets to include
+    etc.
+  This file can be changed while maps is running. However, you must type
+   touch refresh
+  to tell maps to reread it.
+
+Optional input file: crange.in  (or as specified by the -cr option)
+  If present, this file
+  selects the range of concentration over which the cluster expansion
+  is to be fitted. This controls both where the correct ground states
+  are inforced in the fitting process and the range of concentration
+  of the generated structures. Occasionally, a structure outside that
+  range is generated, to verify the ground state hull.
+  Here is an example of such file:
+   1.0*Al -1.0*Li +0.1*Co >= 0.5
+  Multiple constraints can be listed (on separate lines).
+  Make sure to include a numerical prefactor for each species even
+  if it is 1.0. Do not put a space between '-' and a number.
+  Note that the crange.in file is read (if present) even if the -cr option is
+  not specified.
+
+Optional input file: weights.in
+  Forces specific weights to assign to each structure when fitting its energy.
+  These weights may be updated by the code internally to better reproduce the ground state line.
+  Format: one weight per line, in the same order as in fit.out
+  This should only be used to fine-tune the fit at the end when
+  no new structures will be added (since weights.in would have
+  to change every time a new structure us added).
+
+-> Output files
+
+maps.log
+Contains possible warnings:
+  'Not enough known energies to fit CE'
+  'True ground states not = fitted ground states'
+  'New ground states predicted, see predstr.out'
+
+These warning should disappear as more structural energies become available
+and the following messages should be displayed:
+  'Among structures of known energy, true and predicted ground states agree.'
+  'No other ground states of xx atoms/unit cell or less exist.'
+
+This file also gives the crossvalidation score of the current fit
+(before the weighting is turned on in order to get the correct ground states).
+
+atoms.out
+Lists all atomic species given in the input files.
+
+fit.out
+Contains the results of the fit, one structure per line and each line
+has the following information:
+  concentration energy fitted_energy (energy-fitted_energy) weight index
+'concentration' a vector of the atom fraction of all species (in the same
+                order as in atoms.out).
+'energy' is per site (a site is a place where more than one atom type can sit)
+'weight' is the weight of this structure in the fit.
+'index' is the name of the directory associated with this structure.
+
+predstr.out
+Contains the predicted energy (per site) of all structures maps has in memory but
+whose true energy is unknown.
+Format: one structure per line, and each line has the following information:
+  concentration predicted_energy index status
+index is the structure number (or -1 if not written to disk yet).
+status is either
+   b for busy (being calculated),
+   e for error,
+   u for unknown (not yet calculated) or
+   g if that structure is predicted to be a ground state (g can be combined with the above).
+To list all predicted ground states, type
+grep 'g' predstr.out
+
+gs.out
+Lists the ground state energies, one structure per line and each line
+has the following information:
+  concentration energy fitted_energy (energy-fitted_energy) index
+
+gs_connect.out
+Indicates which ground states touch each face of the ground state convex hull.
+
+gs_str.out
+Lists the ground state structures, in the same format as the n/str.out files
+(see below). Each structure is terminated by the word 'end' on a line by itself,
+followed by a blank line.
+
+chempot.out
+This file contains 
+(i) the values of the chemical potentials that stabilize all
+    fixed-composition multiphase equilibria of the system at 0K.
+    (e.g. in a n-nary system, all the n-phase equilibria)
+(ii) values of the chemical potentials that stabilize each of the ground states at 0K.
+This data is useful to set up Monte Carlo simulations with the memc2 code.
+
+eci.out
+Lists the eci. (They have already been divided by multiplicity.)
+The corresponding clusters are in clusters.out
+
+clusters.out
+For each cluster, the first line is the multiplicity, the second line is the
+cluster diameter, and the third line is the number of points in the cluster.
+The remaining lines are the coordinates of the points in the cluster
+(in the coordinate system specified in the input file defining the lattice).
+A blank line separates each cluster.
+
+n/str.out
+Same format as the lattice file, except that
+-The coordinate system is always written as 3x3 matrix
+-Only one atom is listed for each site.
+
+ref_energy.out
+Reference energies used to calculate formation energies.
+(Usually: energy of the pure end members OR values given in
+ref_energy.in if provided.)
+
+The standard output reports the current progress of the calculations.
+During the fit of the cluster expansion, each line of numbers displayed has the following meaning:
+1) The current number of point, pair, triplet, etc. clusters
+2) An indicator of whether the predicted ground states agree with the true ones (1) or not (0)
+3) The CV score (per atom, as of version 2.88; per cell earlier).
+
+-> Communication protocol between maps and the script driving the
+   energy method code (e.g. ab initio code)
+   (Only those who want to customize the code need to read this section.
+   The scripts described in this section are provided with the atat
+   distribution in the glue/ subdirectory.)
+
+Unless otherwise specified all files mentioned reside in the directory where
+maps was started. All paths are relative to the startup directory.
+
++The script should first wait for computer time to be available before creating
+ a file called 'ready'.
+-Upon detecting that the 'ready' file has been created,
+ maps responds by creating a subdirectory 'n' (where 'n' is a number) and a file
+ 'n/str.out' containing a description of a structure whose energy needs to be
+ calculated.
+-maps creates a file called 'n/wait' to distinguish this directory
+ from other ones created earlier.
+-maps deletes the 'ready' file.
++Upon detecting that the 'ready' file has disappeared,
+ the script should now look for the 'n/wait' file, start the calculations
+ in the directory 'n' and delete file 'n/wait'.
++If anything goes wrong in the calculations, the script should create a file
+ 'n/error'.
++When the calculations terminate successfully, the energy per unit cell of the structure
+ should be copied to the file 'n/energy'.
+ (NOTE: use energy per unit cell of the structure NOT per unit cell of the lattice).
+-maps continuously scans all the subdirectories 'n' for 'n/energy' or 'n/error'
+ files and updates the cluster expansion accordingly.
+-maps updates the cluster expansion whenever a file called 'refresh' is created
+ (maps then deletes it).
+-maps terminates when a 'stop' file is created.
+
+Note that the script can ask maps to create new structure directories even before
+the energy of the current structure has been found.
+Note that human intervention is allowed: an 'n/error' file can be
+manually created if an error is later found in a run.
+Users can also manually step up all runs if they wish so, as long
+as they follow the protocol.
+
+Example of script
+(portions in /* */ have to be filled in with the appropriate code):
+
+#!/bin/csh
+
+while (! -e stop)
+  /* check machine load here */
+  if ( /* load low enough */ ) then
+    touch ready
+    while (-e ready)
+      sleep 30
+    end
+    cd `ls */wait | sed 's+/.*++g' | head -1`
+    rm -f wait
+    /* convert str.out to the native format of ab initio code */
+    /* in background: run code and create either energy file or error file */
+    cd ..
+  endif
+  sleep 180
+end
+
+-> Using maps with vasp
+
+The script runstruct_vasp, when run from within directory 'n',
+1) converts 'vasp.wrap' and 'n/str.out' into all the necessary files to run vasp,
+2) runs vasp
+3) extract all the information from the output files and writes in a format
+   readable by maps.
+
+An example of vasp.wrap is:
+[INCAR]
+PREC = high
+ISMEAR = -1
+SIGMA = 0.1
+NSW=41
+IBRION = 2
+ISIF = 3
+KPPRA = 1000
+DOSTATIC
+
+See ezvasp documentation for more information.
+
+-> Importing structures into maps
+
+MAPS continuously scans all the first-level subdirectories containing
+a file called str.out and tries to map them onto superstructures of the
+lattice provided. This lets you 'import' structures from another source
+into MAPS. A word of caution: the imported structures must be
+unrelaxed and no effort is made to rotate or scale them in order to
+match the lattice (aside from space group symmetry operations).
diff --git a/src/mmapsrep b/src/mmapsrep
new file mode 100755
index 0000000..81246f3
--- /dev/null
+++ b/src/mmapsrep
@@ -0,0 +1,119 @@
+#!/bin/csh
+if ( "x$1" == "x-h" ) then
+  echo Display the output of mmaps in graphical form.
+  echo "Syntax: mmapsrep [-e] c1 c2 c3"
+  echo where c1,c2,c3 are the column numbers of the compositions to plot
+  echo the optional switch -e tells the code to plot structures flagged with error too.
+  exit
+endif
+
+if ( "x$1" == "x-e" ) then
+  grep e predstr.out | grep -v b >! error.out
+  set a = "$2"
+  set b = "$3"
+  set c = "$4" 
+else
+  echo -n "" >! error.out
+  set a = "$1"
+  set b = "$2"
+  set c = "$3" 
+endif
+
+set NC = `head -n 1 fit.out |awk '{print NF}'`
+set ce = `head -n 1 fit.out |awk '{print NF-4}'`
+set pe = `head -n 1 fit.out |awk '{print NF-3}'`
+set re = `head -n 1 fit.out |awk '{print NF-2}'`
+
+if (-e gs_lines.out) then
+  rm -f gs_lines.out
+endif
+
+#cat gs_connect.out | awk '{system("grep "$1" gs.out >> gs_lines.out; grep "$2" gs.out >> gs_lines.out; grep "$3" gs.out >> gs_lines.out; grep "$1" gs.out >> gs_lines.out; echo  \"\\n\" >> gs_lines.out")}'
+awk 'BEGIN {while (getline < "gs.out") {n=split($0,a); pt[a[n]]=$0;}} {n=split($0,a); for (i=1; i<=n; i++) {print pt[a[i]];} print pt[a[1]]; print "";}' gs_connect.out > gs_lines.out
+
+#cat maps.log
+getclus -e | grep -v '^0' | grep -v '^1' >! clusinfo.out
+#grep "^2" clusinfo.out >! eci2.out
+#grep "^3" clusinfo.out >! eci3.out
+#grep "^4" clusinfo.out >! eci4.out
+grep g predstr.out >! newgs.out
+cat - >! mapsrep.gnu << END
+set title "Fitted Energies"
+unset border
+unset xtics
+unset ytics
+
+set view equal xy 
+#center=(.5,sqrt(3)/6,0.0)
+#unset key
+END
+if ( `cat newgs.out | wc -l` == 0 ) then
+  cat - >> mapsrep.gnu <<END
+ splot  './gs_lines.out' u (0.5*(2*\$$b+\$$c)/(\$$a+\$$b+\$$c)):(sqrt(3)/2*(\$$c)/(\$$a+\$$b+\$$c)):(\$$pe) t "known gs" w lp pt 4, \\
+	'./fit.out' u (0.5*(2*\$$b+\$$c)/(\$$a+\$$b+\$$c)):(sqrt(3)/2*(\$$c)/(\$$a+\$$b+\$$c)):(\$$pe) t "known str" w p pt 1, \\
+	'./predstr.out' u (0.5*(2*\$$b+\$$c)/(\$$a+\$$b+\$$c)):(sqrt(3)/2*(\$$c)/(\$$a+\$$b+\$$c)):(\$$ce) t "predicted" w p pt 0
+END
+else
+  cat - >> mapsrep.gnu <<END
+ splot  './gs_lines.out' u (0.5*(2*\$$b+\$$c)/(\$$a+\$$b+\$$c)):(sqrt(3)/2*(\$$c)/(\$$a+\$$b+\$$c)):(\$$pe) t "known gs" w lp pt 4, \\
+	'./fit.out' u (0.5*(2*\$$b+\$$c)/(\$$a+\$$b+\$$c)):(sqrt(3)/2*(\$$c)/(\$$a+\$$b+\$$c)):(\$$pe) t "known str" w p pt 1, \\
+	'./newgs.out' u (0.5*(2*\$$b+\$$c)/(\$$a+\$$b+\$$c)):(sqrt(3)/2*(\$$c)/(\$$a+\$$b+\$$c)):(\$$ce) t "predicted gs" w p pt 3, \\
+	'./predstr.out' u (0.5*(2*\$$b+\$$c)/(\$$a+\$$b+\$$c)):(sqrt(3)/2*(\$$c)/(\$$a+\$$b+\$$c)):(\$$ce) t "predicted" w p pt 0
+END
+endif
+cat - >> mapsrep.gnu <<END
+pause -1
+set title "Calculated Energies"
+END
+if ( `cat error.out | wc -l` == 0 ) then
+cat - >> mapsrep.gnu <<END
+ splot  './gs_lines.out' u (0.5*(2*\$$b+\$$c)/(\$$a+\$$b+\$$c)):(sqrt(3)/2*(\$$c)/(\$$a+\$$b+\$$c)):(\$$ce) t "known gs" w lp pt 4, \\
+	'./fit.out' u (0.5*(2*\$$b+\$$c)/(\$$a+\$$b+\$$c)):(sqrt(3)/2*(\$$c)/(\$$a+\$$b+\$$c)):(\$$ce) t "known str" w p pt 1
+END
+else
+cat - >> mapsrep.gnu <<END
+ splot  './gs_lines.out' u (0.5*(2*\$$b+\$$c)/(\$$a+\$$b+\$$c)):(sqrt(3)/2*(\$$c)/(\$$a+\$$b+\$$c)):(\$$ce) t "known gs" w lp pt 4, \\
+	'./fit.out' u (0.5*(2*\$$b+\$$c)/(\$$a+\$$b+\$$c)):(sqrt(3)/2*(\$$c)/(\$$a+\$$b+\$$c)):(\$$ce) t "known str" w p pt 1, \\
+	'./error.out' u (0.5*(2*\$$b+\$$c)/(\$$a+\$$b+\$$c)):(sqrt(3)/2*(\$$c)/(\$$a+\$$b+\$$c)):(\$$ce) t "error" w p pt 3
+END
+endif
+
+cat - >> mapsrep.gnu <<END
+pause -1
+set title "Calculated and Fitted Energies"
+ splot  './fit.out' u (0.5*(2*\$$b+\$$c)/(\$$a+\$$b+\$$c)):(sqrt(3)/2*(\$$c)/(\$$a+\$$b+\$$c)):(\$$ce) t "calculated" w p pt 1, \\
+	'./fit.out' u (0.5*(2*\$$b+\$$c)/(\$$a+\$$b+\$$c)):(sqrt(3)/2*(\$$c)/(\$$a+\$$b+\$$c)):(\$$pe) t "fitted" w p pt 3 
+pause -1
+set border
+set xlabel "diameter"
+set xtics
+set ytics
+set ylabel "energy"
+set title "ECI vs cluster diameter"
+set nokey
+set xzeroaxis
+set xtics ("pair" 0,"5" 5,"10" 10,"15" 15, "trip" 20,"5" 25,"10" 30,"15" 35, "quad" 40,"5" 45,"10" 50,"15" 55)
+plot [-5:60] 'clusinfo.out' u ((\$1-2)*20.+\$2):(\$4)
+pause -1
+
+set title "Residuals of the fit (same order as in fit.out)"
+set xtics autofreq
+set ylabel "energy"
+set xlabel "line number in fit.out"
+plot 'fit.out' u (\$$re)
+pause -1
+set title "Fitted vs Calculated Energies"
+set ylabel "predicted energy"
+set xlabel "actual energy"
+set nokey
+plot \
+'fit.out' u (\$$ce):(\$$pe) w p pt 1,x w l lt 0
+pause -1
+END
+
+gnuplot mapsrep.gnu
+if ( $status == 1 ) then
+  echo Error running gnuplot or ...
+  echo You do not have gnuplot installed.
+  echo You can download gnuplot from "http://www.gnuplot.info/"
+endif
diff --git a/src/mmclib.c++ b/src/mmclib.c++
new file mode 100644
index 0000000..7aab03c
--- /dev/null
+++ b/src/mmclib.c++
@@ -0,0 +1,1167 @@
+#include "mmclib.h"
+#include "getvalue.h"
+#include "parse.h"
+#include "lstsqr.h"
+
+typedef int *pint;
+typedef int **ppint;
+typedef Real *pReal;
+typedef Real **ppReal;
+typedef Real ***pppReal;
+typedef Complex *pComplex;
+
+MultiMonteCarlo::MultiMonteCarlo(const Structure &_lattice, const Array<Array<int> > &_site_type_list, const iVector3d &_supercell, 
+		const SpaceGroup &space_group, const LinkedList<MultiCluster> &cluster_list, 
+		const Array<Array<Array<Real> > > &_corrfunc) :
+               lattice(_lattice), site_type_list(_site_type_list), supercell(_supercell), corrfunc(_corrfunc), cur_rho(), cur_conc(), mu(), allowed_flip_site(),allowed_flip_before(),allowed_flip_after(), flip_span(-1,-1,-1) {
+    Real max_clus_len=0.;
+    {
+      LinkedListIterator<MultiCluster> c(cluster_list);
+      for ( ; c; c++) {
+        Real l=get_cluster_length(c->clus);
+        if (l>max_clus_len) max_clus_len=l;
+      }
+    }
+    margin=find_sphere_bounding_box(lattice.cell,max_clus_len);
+    iVector3d supercell_orig=supercell;
+    for (int mult=1; 1 ; mult++) {
+      supercell=mult*supercell_orig;
+      int i;
+      for (i=0; i<3; i++) {
+        if (supercell(i) < margin(i)) break;
+      }
+      if (i==3) break;
+    }
+    total_box=supercell+2*margin;
+    int spin_total_size=total_box(0)*total_box(1)*total_box(2)*lattice.atom_pos.get_size();
+    spin=new SPIN_TYPE[spin_total_size];
+    for (int i=0; i<spin_total_size; i++) {
+      spin[i]=0;
+    }
+    cur_energy=0;
+    int spin_size=supercell(0)*supercell(1)*supercell(2)*lattice.atom_pos.get_size();
+    spin_orig=new SPIN_TYPE[spin_size];
+    for (int i=0; i<spin_size; i++) {
+      spin_orig[i]=0;
+    }
+    cur_disorder_param=0.;
+
+    rspin_size=(Real)spin_size;
+
+    site_in_cell=lattice.atom_pos.get_size();
+    {
+      Array<int> frozen_site(site_in_cell);
+      zero_array(&frozen_site);
+      active_site_in_cell=site_in_cell;
+      if (file_exists("frozensite.in")) {
+	ifstream file("frozensite.in");
+	while (skip_delim(file)) {
+	  int s=-1;
+	  file >> s;
+	  if (!frozen_site(s)) {active_site_in_cell--;}
+	  frozen_site(s)=1;
+	}
+      }
+      which_site=new int[active_site_in_cell];
+      int s=0;
+      for (int i=0; i<active_site_in_cell; i++,s++) {
+	while (frozen_site(s)==1) {s++;}
+	which_site[i]=s;
+      }
+    }
+    nb_spin_val=new int[site_in_cell];
+    for (int i=0; i<site_in_cell; i++) {
+	nb_spin_val[i]=site_type_list(lattice.atom_type(i)).get_size();
+    }
+    nb_clusters=new int[site_in_cell];
+    cluster_size=new pint[site_in_cell];
+    site_offset=new ppint[site_in_cell];
+    spin_val_clus=new pppReal[site_in_cell];
+    eci=new pReal[site_in_cell];
+    which_cluster=new pint[site_in_cell];
+    total_clusters=cluster_list.get_size();
+    cur_rho.resize(total_clusters);
+    zero_array(&cur_rho);
+    pcur_rho=cur_rho.get_buf();
+    new_rho=new Real[total_clusters];
+    rcluster_mult_per_atom=new Real[total_clusters];
+    {
+      LinkedListIterator<MultiCluster> c(cluster_list);
+      for (int i=0; c; c++,i++) {
+	rcluster_mult_per_atom[i]=calc_multiplicity(*c,lattice.cell,space_group.point_op,space_group.trans)/(Real)lattice.atom_pos.get_size();
+      }
+    }
+
+    E_ref=0.;
+    which_is_empty=-1;
+    nb_point=0;
+    {
+      LinkedListIterator<MultiCluster> c(cluster_list);
+      int cluster_index=0;
+      for (; c; c++, cluster_index++) {
+	  if (c->clus.get_size()==0) {which_is_empty=cluster_index;}
+	  if (c->clus.get_size()==1) {nb_point++;}
+	}
+      which_is_point=new int[nb_point];
+      point_mult=new Real[nb_point];
+	c.init(cluster_list);
+      cluster_index=0;
+      int point_index=0;
+      for (; c; c++, cluster_index++) {
+            if (c->clus.get_size()==1) {
+              which_is_point[point_index]=cluster_index;
+              point_mult[point_index]=rcluster_mult_per_atom[cluster_index];
+              point_index++;
+            }
+	}
+    }
+    cur_conc.resize(nb_point);
+    mu.resize(nb_point);
+    zero_array(&mu);
+    pmu=mu.get_buf();
+
+    rMatrix3d inv_cell=!lattice.cell;
+    for (int s=0; s<lattice.atom_pos.get_size(); s++) {
+      LinkedList<MultiCluster> long_cluster_list;
+      LinkedList<int> long_cluster_i_list;
+      LinkedListIterator<MultiCluster> c(cluster_list);
+      int cluster_index=0;
+      
+      for ( ; c; c++,cluster_index++) {
+	if (c->clus.get_size()!=0) {
+            Array<MultiCluster> clusters;
+            find_equivalent_clusters(&clusters, *c,space_group.cell,space_group.point_op,space_group.trans);
+            for (int ec=0; ec<clusters.get_size(); ec++) {
+	      for (int center_atom=0; center_atom<clusters(ec).clus.get_size(); center_atom++) {
+		rVector3d lat_shift=lattice.atom_pos(s)-clusters(ec).clus(center_atom);
+		if (is_int(inv_cell*lat_shift)) {
+                  MultiCluster *to_add=new MultiCluster(clusters(ec).clus.get_size());
+                  to_add->clus(0)=clusters(ec).clus(center_atom)+lat_shift;
+		  to_add->site_type(0)=clusters(ec).site_type(center_atom);
+		  to_add->func(0)=clusters(ec).func(center_atom);
+                  int j=1;
+                  for (int i=0; i<clusters(ec).clus.get_size(); i++) {
+                    if (i!=center_atom) {
+                      to_add->clus(j)=clusters(ec).clus(i)+lat_shift;
+                      to_add->site_type(j)=clusters(ec).site_type(i);
+                      to_add->func(j)=clusters(ec).func(i);
+                      j++;
+                    }
+                  }
+                  long_cluster_list << to_add;
+                  long_cluster_i_list << new int(cluster_index);
+                }
+              }
+            }
+        }
+      }
+      nb_clusters[s]=long_cluster_list.get_size();
+      cluster_size[s]=new int[nb_clusters[s]];
+      eci[s]=new Real[nb_clusters[s]];
+      which_cluster[s]=new int[nb_clusters[s]];
+      site_offset[s]=new pint[nb_clusters[s]];
+      spin_val_clus[s]=new ppReal[nb_clusters[s]];
+      c.init(long_cluster_list);
+      LinkedListIterator<int> c_i(long_cluster_i_list);
+      for (int ic=0; ic<nb_clusters[s]; ic++, c++, c_i++) {
+        cluster_size[s][ic]=c->clus.get_size();
+	eci[s][ic]=0.;
+        which_cluster[s][ic]=*c_i;
+        site_offset[s][ic]=new int[c->clus.get_size()];
+        spin_val_clus[s][ic]=new pReal[c->clus.get_size()];
+        for (int j=0; j<c->clus.get_size(); j++) {
+          int offset_in_cell=which_atom(lattice.atom_pos,c->clus(j),inv_cell);
+          iVector3d offset_cell=to_int(inv_cell*(c->clus(j)-lattice.atom_pos(offset_in_cell)));
+          site_offset[s][ic][j]=((offset_cell(0)*total_box(1) + offset_cell(1))*total_box(2) + offset_cell(2))*site_in_cell + offset_in_cell - s;
+	  spin_val_clus[s][ic][j]=new Real[nb_spin_val[offset_in_cell]];
+	  for (int l=0; l<nb_spin_val[offset_in_cell]; l++) {
+            spin_val_clus[s][ic][j][l]=_corrfunc(c->site_type(j))(c->func(j))(l);
+          }
+        }
+      }
+    }
+  }
+
+MultiMonteCarlo::~MultiMonteCarlo(void) {
+    for (int s=0; s<site_in_cell; s++) {
+      for (int ic=0; ic<nb_clusters[s]; ic++) {
+        for (int j=0; j<cluster_size[s][ic]; j++) {
+	    delete[] spin_val_clus[s][ic][j];
+        }
+        delete[] spin_val_clus[s][ic];
+        delete[] site_offset[s][ic];
+      }
+      delete[] spin_val_clus[s];
+      delete[] site_offset[s];
+      delete[] cluster_size[s];
+      delete[] eci[s];
+      delete[] which_cluster[s];
+    }
+    delete[] which_site;
+    delete[] spin_val_clus;
+    delete[] site_offset;
+    delete[] cluster_size;
+    delete[] eci;
+    delete[] which_cluster;
+    delete[] nb_clusters;
+
+    delete[] nb_spin_val;
+    delete[] new_rho;
+    delete[] rcluster_mult_per_atom;
+    delete[] which_is_point;
+    delete[] point_mult;
+
+    delete[] spin;
+    delete[] spin_orig;
+}
+
+void MultiMonteCarlo::calc_delta_point_corr(Array<Real> *pcorr, int site, int type) {
+  Array<Real> allcorr(total_clusters);
+  zero_array(&allcorr);
+  for (int c=0; c<nb_clusters[site]; c++) {
+    if (cluster_size[site][c]==1) {
+      allcorr(which_cluster[site][c])=spin_val_clus[site][c][0][type];
+    }
+  }
+  for (int p=0; p<nb_point; p++) {
+    (*pcorr)(p)+=allcorr(which_is_point[p]); // point_mult[p];
+  }
+}
+
+void MultiMonteCarlo::calc_delta_point_corr(Array<Real> *pcorr, const Array<int> &sites,const Array<int> &types) {
+  pcorr->resize(nb_point);
+  zero_array(pcorr);
+  for (int i=0; i<sites.get_size(); i++) {
+    calc_delta_point_corr(pcorr,sites(i),types(i));
+  }
+}
+
+void MultiMonteCarlo::find_all_allowed_flips(const Array2d<Real> &corr_constraints, const iVector3d &_flip_span, int min_nb_flip) {
+  flip_span=_flip_span;
+  int withinonecell=0;
+  if (flip_span(0)==0 && flip_span(1)==0 && flip_span(2)==0) {withinonecell=1;}
+  LinkedList<Array<int> > site_list;
+  LinkedList<Array<int> > before_flip_list;
+  LinkedList<Array<Array<int> > > after_flip_list;
+  Array<int> site_done(site_in_cell);
+  zero_array(&site_done);
+  int nb_site_done=0;
+  int nb_in_basis=0;
+  Array<Array<Real> > corr_basis;
+  int nbflip=1;
+  while (1) {
+    Array<int> maxsite(nbflip);
+    for (int i=0; i<nbflip; i++) {maxsite(i)=active_site_in_cell;}
+    MultiDimIterator<Array<int> > rawsites(maxsite);
+    for ( ; rawsites; rawsites++) {
+      Array<int> sites(maxsite.get_size());
+      for (int i=0; i<sites.get_size(); i++) {
+	sites(i)=which_site[((Array<int> &)rawsites)(i)];
+      }
+      Array<int> maxtype(maxsite.get_size());
+      for (int i=0; i<maxsite.get_size(); i++) {maxtype(i)=nb_spin_val[((Array<int> &)sites)(i)];}
+      MultiDimIterator<Array<int> > before_types(maxtype);
+      int nb_tries=1;
+      for (int i=0; i<maxtype.get_size(); i++) {nb_tries*=maxtype(i);}
+      Array<int> before_flip(nb_tries);
+      for (int i=0; i<before_flip.get_size(); i++) {before_flip(i)=-1;}
+      int nb_flip=0;
+      LinkedList<Array<int> > after_flip;
+      for (; before_types; before_types++) {
+        Array<Real> before_corr;
+        calc_delta_point_corr(&before_corr, (const Array<int> &)sites,(const Array<int> &)before_types);
+        MultiDimIterator<Array<int> > after_types(maxtype);
+        for (; after_types; after_types++) {
+          int same;
+          for (same=0; same<nbflip; same++) {
+            if (((Array<int> &)before_types)(same)==((Array<int> &)after_types)(same)) break;
+	  }
+	  if (same==nbflip) {
+	    Array<Real> after_corr;
+	    calc_delta_point_corr(&after_corr, (const Array<int> &)sites,(const Array<int> &)after_types);
+	    Array<Real> delta_corr;
+	    diff(&delta_corr,after_corr,before_corr);
+	    Array<Real> c;
+	    if (corr_constraints.get_size()(1)!=delta_corr.get_size()) {
+	      ERRORQUIT("Incorrect number of point correlations to use the hybrid grandcanonical/canonical mode.\nPlease make sure clusters.out includes all point correlations");
+	    }
+	    product(&c,corr_constraints,delta_corr);
+	    if (inner_product(c,c)<sqr(zero_tolerance)) {
+	      int index=0;
+	      for (int i=0; i<maxtype.get_size(); i++) {index=index*maxtype(i)+((Array<int> &)before_types)(i);}
+	      before_flip(index)=nb_flip;
+	      after_flip << new Array<int>(after_types);
+	      nb_flip++;
+	      if (min_nb_flip==0) {
+		for (int l=0; l<((Array<int> &)sites).get_size();  l++) {
+		  cerr << ((Array<int> &)sites)(l) << ": " << ((Array<int> &)before_types)(l) << "->" << ((Array<int> &)after_types)(l) << endl;
+		}
+		cerr << endl;
+	      }
+	      build_basis(&corr_basis,&nb_in_basis,delta_corr);
+	    }
+	  }
+	}
+      }
+      if (nb_flip>0) {
+	for (int i=0; i<((Array<int> &)sites).get_size(); i++) {
+	  if (site_done(((Array<int> &)sites)(i))==0) {
+	    site_done(((Array<int> &)sites)(i))=1;
+	    nb_site_done++;
+	  }
+	}
+	int addit=1;
+	if (withinonecell) {
+	  for (int i=0; i<sites.get_size(); i++) {
+	      for (int j=0; j<i; j++) {
+		if (sites(j)==sites(i)) {
+		  addit=0;
+		  break;
+		}
+	      }
+	      if (!addit) {break;}
+	  }
+	}
+	if (addit) {
+	  site_list << new Array<int>(sites);
+	  before_flip_list << new Array<int>(before_flip);
+	  Array<Array<int> > *pafter_flip_array=new Array<Array<int> >();
+	  LinkedList_to_Array(pafter_flip_array,after_flip);
+	  after_flip_list << pafter_flip_array;
+	}
+	else {
+	  cerr << "Ignored" << endl;
+	}
+      }
+    }
+    if (nb_in_basis >= nb_point-corr_constraints.get_size()(0) && (nb_site_done==active_site_in_cell) && nbflip>=min_nb_flip) break;
+    nbflip++;
+  }
+  LinkedList_to_Array(&allowed_flip_site,site_list);
+  LinkedList_to_Array(&allowed_flip_before,before_flip_list);
+  LinkedList_to_Array(&allowed_flip_after,after_flip_list);
+}
+
+int MultiMonteCarlo::force_spin_flip(int *cell, int incell, int newspin) {
+  int i;
+  int mcell[3],mcellscan[3],offset;
+  int oldspin;
+  Real denergy,dconc;
+  int cluster_count,site_count;
+  int **pcluster;
+  Real ***pppspin_val_clus,**ppspin_val_clus;
+  int *pwhich_cluster;
+  int *poffset,*psize;
+  Real *peci, *prho, *prho2, *prcluster_mult_per_atom;
+  Real rho;
+  for (i=0; i<3; i++) {
+    mcell[i]=cell[i]+margin(i);
+  }
+
+  offset=((mcell[0]*total_box(1) + mcell[1])*total_box(2) + mcell[2])*site_in_cell + incell;
+  oldspin=spin[offset];
+  denergy=0.;
+  for (i=total_clusters, prho=new_rho; i>0; i--, prho++) {
+    *prho=0.;
+  }
+  for (cluster_count=nb_clusters[incell], pcluster=site_offset[incell], pppspin_val_clus=spin_val_clus[incell], psize=cluster_size[incell], pwhich_cluster=which_cluster[incell], peci=eci[incell]; cluster_count>0; cluster_count--, pcluster++, pppspin_val_clus++, psize++, pwhich_cluster++, peci++) {
+    poffset=*pcluster;
+    ppspin_val_clus=*pppspin_val_clus;
+    rho=(*ppspin_val_clus)[newspin]-(*ppspin_val_clus)[oldspin];
+    poffset++;
+    ppspin_val_clus++;
+    for (site_count=(*psize)-1; site_count>0; site_count--, poffset++, ppspin_val_clus++) {
+      rho*=(*ppspin_val_clus)[spin[offset+(*poffset)]];
+    }
+    new_rho[*pwhich_cluster]+=rho;
+    denergy+=(*peci)*rho;
+  }
+  for (i=0; i<nb_point; i++) {
+    denergy-=pmu[i]*new_rho[which_is_point[i]];
+  }
+
+  cur_energy+=denergy/rspin_size;
+  for (i=0, prho=new_rho, prho2=pcur_rho, prcluster_mult_per_atom=rcluster_mult_per_atom; i<total_clusters; i++, prho++, prho2++, prcluster_mult_per_atom++) {
+    *prho2+=(*prho)/(*prcluster_mult_per_atom)/rspin_size;
+  }
+
+  for (i=0; i<3; i++) {
+    if (mcell[i]>=supercell(i)) {mcell[i]-=supercell(i);}
+  }
+  for (mcellscan[0]=mcell[0]; mcellscan[0]<total_box(0); mcellscan[0]+=supercell(0)) {
+    for (mcellscan[1]=mcell[1]; mcellscan[1]<total_box(1); mcellscan[1]+=supercell(1)) {
+      for (mcellscan[2]=mcell[2]; mcellscan[2]<total_box(2); mcellscan[2]+=supercell(2)) {
+	spin[((mcellscan[0]*total_box(1) + mcellscan[1])*total_box(2) + mcellscan[2])*site_in_cell + incell]=newspin;
+      }
+    }
+  }
+  offset=((cell[0]*supercell(1) + cell[1])*supercell(2) + cell[2])*site_in_cell + incell;
+  cur_disorder_param+=((newspin!=spin_orig[offset])-(oldspin!=spin_orig[offset]))/rspin_size;
+  extension_update_spin_flip(cell,incell,oldspin,newspin);
+  return oldspin;
+}
+
+void MultiMonteCarlo::save_state(MultiMonteCarloState *pstate) {
+  pstate->cur_energy=cur_energy;
+  pstate->cur_disorder_param=cur_disorder_param;
+  pstate->cur_rho.resize(total_clusters);
+  for (int i=0; i<total_clusters; i++) {pstate->cur_rho(i)=pcur_rho[i];}
+  pstate->saved_spins.delete_all();
+}
+
+void MultiMonteCarlo::save_spin(MultiMonteCarloState *pstate, int *cell, int incell) {
+  FlipInfo *pinfo=new FlipInfo();
+  for (int i=0; i<3; i++) {
+    pinfo->cell[i]=cell[i]+margin(i);
+  }
+  pinfo->incell=incell;
+  int offset=((pinfo->cell[0]*total_box(1) + pinfo->cell[1])*total_box(2) + pinfo->cell[2])*site_in_cell + incell;
+  pinfo->spin=spin[offset];
+  pstate->saved_spins << pinfo;
+}
+
+void MultiMonteCarlo::restore_state(const MultiMonteCarloState &state) {
+  cur_energy=state.cur_energy;
+  cur_disorder_param=state.cur_disorder_param;
+  for (int i=0; i<total_clusters; i++) {pcur_rho[i]=state.cur_rho(i);}
+  LinkedListIterator<FlipInfo> it(state.saved_spins);
+  for ( ; it; it++) {
+    int mcell[3];
+    for (int i=0; i<3; i++) {
+      mcell[i]=it->cell[i];
+      if (mcell[i]>=supercell(i)) {mcell[i]-=supercell(i);}
+    }
+    int mcellscan[3];
+    for (mcellscan[0]=mcell[0]; mcellscan[0]<total_box(0); mcellscan[0]+=supercell(0)) {
+      for (mcellscan[1]=mcell[1]; mcellscan[1]<total_box(1); mcellscan[1]+=supercell(1)) {
+	for (mcellscan[2]=mcell[2]; mcellscan[2]<total_box(2); mcellscan[2]+=supercell(2)) {
+	  spin[((mcellscan[0]*total_box(1) + mcellscan[1])*total_box(2) + mcellscan[2])*site_in_cell + it->incell]=it->spin;
+	}
+      }
+    }
+  }
+}
+
+int MultiMonteCarlo::access(int *cell, int incell) {
+  int mcell[3];
+  for (int i=0; i<3; i++) {
+    mcell[i]=cell[i]+margin(i);
+  }
+  int offset=((mcell[0]*total_box(1) + mcell[1])*total_box(2) + mcell[2])*site_in_cell + incell;
+  return spin[offset];
+}
+
+void MultiMonteCarlo::multi_spin_flip(void) {
+  int which_flip,before_index,after_index;
+  Array<iVector3d> cells;
+  Array<int> oldspin;
+  do {
+    which_flip=random(allowed_flip_site.get_size());
+    cells.resize(allowed_flip_site(which_flip).get_size());
+    iVector3d center;
+    if (flip_span(0)>=0) {
+      for (int j=0; j<3; j++) {
+	center(j)=random(supercell(j));
+      }
+    }
+    for (int i=0; i<cells.get_size(); i++) {
+      int ii;
+      do {
+	for (int j=0; j<3; j++) {
+	  if (flip_span(0)>=0) {
+	    cells(i)(j)=(supercell(j)+center(j)+random(2*flip_span(j)+1)-flip_span(j)) % supercell(j);
+	  }
+	  else {
+	    cells(i)(j)=random(supercell(j));
+	  }
+	}
+	for (ii=0; ii<i; ii++) {
+	  if (allowed_flip_site(which_flip)(ii)==allowed_flip_site(which_flip)(i) && cells(ii)==cells(i)) break;
+	}
+      } while (ii!=i);
+    }
+    before_index=0;
+    oldspin.resize(cells.get_size());
+    for (int i=0; i<cells.get_size(); i++) {
+      before_index=before_index*nb_spin_val[allowed_flip_site(which_flip)(i)]+access(cells(i).get_buf(),allowed_flip_site(which_flip)(i));
+      oldspin(i)=access(cells(i).get_buf(),allowed_flip_site(which_flip)(i));
+    }
+    after_index=allowed_flip_before(which_flip)(before_index);
+  } while (after_index==-1);
+  MultiMonteCarloState saved_state;
+  save_state(&saved_state);
+  Real before_energy=cur_energy;
+  Real before_extension_energy=extension_get_energy();
+  extension_save_state();
+  //  cerr << "---<" << endl;
+  //  cerr << get_cur_energy() << " " << (-0.5*get_cur_concentration()(0)+1.0*get_cur_concentration()(1)) << endl;
+  //  cerr << which_flip << endl << before_index << endl << after_index << endl;
+  for (int i=0; i<cells.get_size(); i++) {
+    save_spin(&saved_state,cells(i).get_buf(),allowed_flip_site(which_flip)(i));
+    force_spin_flip(cells(i).get_buf(),allowed_flip_site(which_flip)(i),allowed_flip_after(which_flip)(after_index)(i));
+    //extension_update_spin_flip(cells(i).get_buf(),allowed_flip_site(which_flip)(i),oldspin(i),allowed_flip_after(which_flip)(after_index)(i));
+
+    // cerr << i << ") " << allowed_flip_site(which_flip)(i) << allowed_flip_after(which_flip)(after_index)(i) << endl;
+  }
+  Real denergy=(cur_energy-before_energy+extension_get_energy()-before_extension_energy)*rspin_size;
+  // cerr << get_cur_energy() << " " << (-0.5*get_cur_concentration()(0)+1.0*get_cur_concentration()(1)) << endl;
+  int accept=0;
+  if (denergy<0) {
+    accept=1;
+  }
+  else {
+    if (uniform01()<exp(-denergy/T)) accept=1;
+  }
+  if (!accept) {
+    restore_state(saved_state);
+    extension_undo_spin_flip();
+  }
+  else {
+    extension_forget_state();
+  }
+  // cerr << (accept ? 'A' : 'R') << endl;
+  // cerr << get_cur_energy() << " " << (-0.5*get_cur_concentration()(0)+1.0*get_cur_concentration()(1)) << endl;
+  // cerr << ">---" << endl;
+}
+
+void MultiMonteCarlo::set_eci(const Array<Real> &new_eci) {
+  if (which_is_empty>=0) {
+    E_ref=new_eci(which_is_empty)/lattice.atom_pos.get_size();
+  } else {
+    E_ref=0.;
+  }
+  for (int s=0; s<site_in_cell; s++) {
+    for (int c=0; c<nb_clusters[s]; c++) {
+      eci[s][c]=new_eci(which_cluster[s][c]);
+    }
+  }
+  calc_from_scratch();
+}
+
+void MultiMonteCarlo::init_random(const Array<Array<Real> > &conc) {
+    Array<Array<Real> > sconc;
+    sconc=conc;
+    for (int i=0; i<sconc.get_size(); i++) {
+      Real s=0.;
+      for (int j=0; j<sconc(i).get_size(); j++) {
+         s+=conc(i)(j);
+         sconc(i)(j)=s;
+      }
+      for (int j=0; j<sconc(i).get_size(); j++) {
+         sconc(i)(j)/=s;
+      }     
+    }
+    iMatrix3d msupercell;
+    msupercell.diag(supercell);
+    BoundingBox<int,3> bb(iVector3d(0,0,0),total_box-iVector3d(1,1,1));
+    MultiDimIterator<iVector3d> cell(supercell);
+    for ( ; cell; cell++) {
+      for (int offset_in_cell=0; offset_in_cell<site_in_cell; offset_in_cell++) {
+        Real r=uniform01();
+        int the_spin=0;
+        for (; the_spin<sconc(offset_in_cell).get_size()-1; the_spin++) {
+          if (r<sconc(offset_in_cell)(the_spin)) break;
+        }
+        MultiDimIterator<iVector3d> image(iVector3d(-1,-1,-1),iVector3d(1,1,1));
+        for ( ; image; image++) {
+          iVector3d image_cell=(iVector3d &)cell+msupercell*(iVector3d &)image+margin;
+          if (bb.is_in(image_cell)) {
+            int offset=((image_cell(0)*total_box(1) + image_cell(1))*total_box(2) + image_cell(2))*site_in_cell + offset_in_cell;
+            spin[offset]=the_spin;
+          }
+        }
+      }
+    }
+    int spin_size=supercell(0)*supercell(1)*supercell(2)*site_in_cell;
+    for (int i=0; i<spin_size; i++) {
+      spin_orig[i]=0;
+    }
+    calc_from_scratch();
+    extension_calc_from_scratch();
+  }
+
+void MultiMonteCarlo::init_structure(const Structure &str) {
+  cerr << "begin init" << endl;
+  int easycell=1;
+  for (int i=0; i<3; i++) {
+    int j;
+    for (j=0; j<3; j++) {
+      if (norm(lattice.cell.get_column(i)*(Real)supercell(i)-str.cell.get_column(j))<zero_tolerance) {break;}
+    }
+    if (j==3) {easycell=0;}
+  }
+  if (easycell) {
+    cerr << "Easy cell detected!" << endl;
+    iMatrix3d msupercell;
+    msupercell.diag(supercell);
+    BoundingBox<int,3> bb(iVector3d(0,0,0),total_box-iVector3d(1,1,1));
+    for (int at=0; at<str.atom_pos.get_size(); at++) {
+      rMatrix3d inv_cell=!(lattice.cell);
+      int s=which_atom(lattice.atom_pos,str.atom_pos(at),inv_cell);
+      iVector3d cell=to_int(inv_cell*(str.atom_pos(at)-lattice.atom_pos(s)));
+      SPIN_TYPE newspin=(SPIN_TYPE)( str.atom_type(at)==-1 ? random(nb_spin_val[s]) : str.atom_type(at));
+      MultiDimIterator<iVector3d> image(iVector3d(-1,-1,-1),iVector3d(1,1,1));
+      for ( ; image; image++) {
+	iVector3d image_cell=cell+msupercell*(iVector3d &)image+margin;
+	if (bb.is_in(image_cell)) {
+	  int offset=((image_cell(0)*total_box(1) + image_cell(1))*total_box(2) + image_cell(2))*site_in_cell + s;
+	  spin[offset]=newspin;
+	}
+      }
+      int offset=((cell(0)*supercell(1) + cell(1))*supercell(2) + cell(2))*site_in_cell + s;
+      spin_orig[offset]=newspin;
+    }
+  }
+  else {
+    rMatrix3d inv_cell=!str.cell;
+    iMatrix3d msupercell;
+    msupercell.diag(supercell);
+    BoundingBox<int,3> bb(iVector3d(0,0,0),total_box-iVector3d(1,1,1));
+    MultiDimIterator<iVector3d> cell(supercell);
+    int quickload=0;
+    if (file_exists("quickload")) {quickload=1;}
+    cerr << "quickload=" << quickload << endl;;
+    int at=-1;
+    for (; cell; cell++) {
+      rVector3d rcell=lattice.cell*to_real((iVector3d &)cell);
+      for (int s=0; s<site_in_cell; s++) {
+	if (quickload) {
+	  at++;
+	}
+	else {
+	  at=which_atom(str.atom_pos,rcell+lattice.atom_pos(s),inv_cell);
+	}
+	SPIN_TYPE newspin=(SPIN_TYPE)( str.atom_type(at)==-1 ? random(nb_spin_val[s]) : str.atom_type(at));
+	MultiDimIterator<iVector3d> image(iVector3d(-1,-1,-1),iVector3d(1,1,1));
+	for ( ; image; image++) {
+	  iVector3d image_cell=(iVector3d &)cell+msupercell*(iVector3d &)image+margin;
+	  if (bb.is_in(image_cell)) {
+	    int offset=((image_cell(0)*total_box(1) + image_cell(1))*total_box(2) + image_cell(2))*site_in_cell + s;
+	    spin[offset]=newspin;
+	  }
+	}
+	iVector3d thecell=(iVector3d &)cell;
+	int offset=((thecell(0)*supercell(1) + thecell(1))*supercell(2) + thecell(2))*site_in_cell + s;
+	spin_orig[offset]=newspin;
+      }
+    }
+  }
+  cerr << "end init" << endl;
+  calc_from_scratch();
+  extension_calc_from_scratch();
+  cerr << "end calc" << endl;
+}
+
+void MultiMonteCarlo::calc_from_scratch(void) {
+    cur_disorder_param=0.;
+    cur_energy=0;
+    for (int i=0; i<total_clusters; i++) {cur_rho(i)=0.;}
+    MultiDimIterator<iVector3d> cur_cell(supercell);
+    for ( ; cur_cell; cur_cell++) {
+      iVector3d m_cur_cell=(iVector3d &)cur_cell+margin;
+      for (int s=0; s<site_in_cell; s++) {
+        int moffset=((m_cur_cell(0)*total_box(1) + m_cur_cell(1))*total_box(2) + m_cur_cell(2))*site_in_cell + s;
+        iVector3d cell=cur_cell;
+        int offset=((cell(0)*supercell(1) + cell(1))*supercell(2) + cell(2))*site_in_cell + s;
+        cur_disorder_param+=(spin[moffset]!=spin_orig[offset]);
+        for (int c=0; c<nb_clusters[s]; c++) {
+          Real rho=1;
+          for (int i=0; i<cluster_size[s][c]; i++) {
+            rho*=spin_val_clus[s][c][i][spin[moffset+site_offset[s][c][i]]];
+          }
+	  rho/=(Real)(cluster_size[s][c]);
+          cur_energy+=rho*eci[s][c];
+	  pcur_rho[which_cluster[s][c]]+=rho/rcluster_mult_per_atom[which_cluster[s][c]];
+        }
+      }
+    }
+    cur_disorder_param/=rspin_size;
+    cur_energy/=rspin_size;
+    product(&cur_rho,cur_rho,1./rspin_size);
+    if (which_is_empty>=0) {cur_rho(which_is_empty)=1.;}
+    for (int i=0; i<nb_point; i++) {
+      cur_energy-=mu(i)*cur_rho(which_is_point[i])*point_mult[i];
+    }
+  }
+
+const Array<Real> & MultiMonteCarlo::get_cur_concentration(void) {
+  for (int i=0; i<nb_point; i++) {
+    cur_conc(i)=cur_rho(which_is_point[i])*point_mult[i];
+  }
+  return cur_conc;
+}
+
+void MultiMonteCarlo::set_T_mu(Real _T, const Array<Real> &_mu) {
+    T=_T;
+    for (int i=0; i<nb_point; i++) {
+      cur_energy-=(_mu(i)-mu(i))*cur_rho(which_is_point[i])*point_mult[i];
+    }
+    mu=_mu;
+    pmu=mu.get_buf();
+}
+
+void MultiMonteCarlo::spin_flip(void) {
+    int i;
+    int cell[3],mcell[3],mcellscan[3],incell,inactivecell,offset;
+    int oldspin,newspin;
+    Real denergy,dconc;
+    int cluster_count,site_count;
+    int **pcluster;
+    Real ***pppspin_val_clus,**ppspin_val_clus;
+    int *pwhich_cluster;
+    int *poffset,*psize;
+    Real *peci, *prho, *prho2, *prcluster_mult_per_atom;
+    Real rho;
+    int accept;
+    for (i=0; i<3; i++) {
+      cell[i]=random(supercell(i));
+      mcell[i]=cell[i]+margin(i);
+    }
+    // incell=random(site_in_cell);
+    inactivecell=random(active_site_in_cell);
+    incell=which_site[inactivecell];
+    offset=((mcell[0]*total_box(1) + mcell[1])*total_box(2) + mcell[2])*site_in_cell + incell;
+    oldspin=spin[offset];
+    newspin=(oldspin+1+random(nb_spin_val[incell]-1)) % nb_spin_val[incell];
+    denergy=0.;
+    for (i=total_clusters, prho=new_rho; i>0; i--, prho++) {
+      *prho=0.;
+    }
+    for (cluster_count=nb_clusters[incell], pcluster=site_offset[incell], pppspin_val_clus=spin_val_clus[incell], psize=cluster_size[incell], pwhich_cluster=which_cluster[incell], peci=eci[incell]; cluster_count>0; cluster_count--, pcluster++, pppspin_val_clus++, psize++, pwhich_cluster++, peci++) {
+      poffset=*pcluster;
+      ppspin_val_clus=*pppspin_val_clus;
+      rho=(*ppspin_val_clus)[newspin]-(*ppspin_val_clus)[oldspin];
+      poffset++;
+      ppspin_val_clus++;
+      for (site_count=(*psize)-1; site_count>0; site_count--, poffset++, ppspin_val_clus++) {
+        rho*=(*ppspin_val_clus)[spin[offset+(*poffset)]];
+      }
+      new_rho[*pwhich_cluster]+=rho;
+      denergy+=(*peci)*rho;
+    }
+    for (i=0; i<nb_point; i++) {
+      denergy-=pmu[i]*new_rho[which_is_point[i]];
+    }
+    extension_save_state();
+    Real save_extension_energy=extension_get_energy();
+    extension_update_spin_flip(cell,incell,oldspin,newspin);
+    Real dextension_energy=(extension_get_energy()-save_extension_energy)*rspin_size;
+    accept=0;
+    if (denergy+dextension_energy<0) {
+      accept=1;
+    }
+    else {
+      if (uniform01()<exp(-(denergy+dextension_energy)/T)) accept=1;
+    }
+    if (accept) {
+      cur_energy+=denergy/rspin_size;
+      for (i=0, prho=new_rho, prho2=pcur_rho, prcluster_mult_per_atom=rcluster_mult_per_atom; i<total_clusters; i++, prho++, prho2++, prcluster_mult_per_atom++) {
+         *prho2+=(*prho)/(*prcluster_mult_per_atom)/rspin_size;
+      }
+
+      for (i=0; i<3; i++) {
+        if (mcell[i]>=supercell(i)) {mcell[i]-=supercell(i);}
+      }
+      for (mcellscan[0]=mcell[0]; mcellscan[0]<total_box(0); mcellscan[0]+=supercell(0)) {
+        for (mcellscan[1]=mcell[1]; mcellscan[1]<total_box(1); mcellscan[1]+=supercell(1)) {
+          for (mcellscan[2]=mcell[2]; mcellscan[2]<total_box(2); mcellscan[2]+=supercell(2)) {
+            spin[((mcellscan[0]*total_box(1) + mcellscan[1])*total_box(2) + mcellscan[2])*site_in_cell + incell]=newspin;
+          }
+        }
+      }
+      offset=((cell[0]*supercell(1) + cell[1])*supercell(2) + cell[2])*site_in_cell + incell;
+      cur_disorder_param+=((newspin!=spin_orig[offset])-(oldspin!=spin_orig[offset]))/rspin_size;
+    }
+    if (accept) {
+      extension_forget_state();
+    }
+    else {
+      extension_undo_spin_flip();
+    }
+}
+
+void MultiMonteCarlo::run(int mc_passes, int mode) {
+  int maxn=mc_passes*supercell(0)*supercell(1)*supercell(2)*site_in_cell;
+  if (mode==1) {
+    for (int n=0; n<maxn; n++) {
+      spin_flip();
+    }
+  }
+  else {
+    for (int n=0; n<maxn; n++) {
+      multi_spin_flip();
+    }
+  }
+}
+
+void MultiMonteCarlo::view(const Array<Arrayint> &labellookup, const Array<AutoString> &atom_label, ofstream &file, const rMatrix3d &axes) {
+  for (int i=0; i<3; i++) {
+    file << axes.get_column(i) << endl;
+  }
+  for (int i=0; i<3; i++) {
+    file << (!axes)*((Real)(supercell(i))*lattice.cell.get_column(i)) << endl;
+  }
+  rMatrix3d iaxes=!axes;
+  MultiDimIterator<iVector3d> cur_cell(supercell);
+  for ( ; cur_cell; cur_cell++) {
+    iVector3d m_cur_cell=(iVector3d &)cur_cell+margin;
+    for (int s=0; s<site_in_cell; s++) {
+      int moffset=((m_cur_cell(0)*total_box(1) + m_cur_cell(1))*total_box(2) + m_cur_cell(2))*site_in_cell + s;
+      file << iaxes*(lattice.cell*to_real(cur_cell)+lattice.atom_pos(s)) << " " << atom_label(labellookup(lattice.atom_type(s))(spin[moffset])) << endl;
+    }
+  }
+}
+
+void MultiMonteCarlo::get_thermo_data(Array<Real> *pdata) {
+  pdata->resize(2+nb_point+total_clusters);
+  (*pdata)(0)=get_cur_energy();
+  (*pdata)(1)=get_cur_disorder_param();
+  int i=2;
+  Array<Real> conc;
+  conc=get_cur_concentration();
+  for (int j=0; j<conc.get_size(); j++) {
+    (*pdata)(i)=conc(j);
+    i++;
+  }
+  Array<Real> rho;
+  rho=get_cur_corr();
+  for (int j=0; j<rho.get_size(); j++) {
+    (*pdata)(i)=rho(j);
+    i++;
+  }
+}
+
+void run_mc(GenericAccumulator *accum, MultiMonteCarlo *pmc, int mode) {
+  Array<Real> data;
+  pmc->get_thermo_data(&data);
+  while (accum->new_data(data)) {
+    pmc->run(1,mode);
+    pmc->get_thermo_data(&data);
+  }
+}
+
+#include "anyfft.h"
+
+KSpaceMultiMonteCarlo::KSpaceMultiMonteCarlo(const Structure &_lattice, const Array<Array<int> > &_site_type_list,
+		const iVector3d &_supercell,
+		const SpaceGroup &space_group, const LinkedList<MultiCluster> &cluster_list,
+		const Array<Array<Array<Real> > > &_corrfunc, KSpaceECI *_p_kspace_eci):
+  MultiMonteCarlo(_lattice,_site_type_list,_supercell,space_group,cluster_list,_corrfunc), flipped_spins(), ft_spin(), ft_eci(), dir_eci(), convol(), ref_x() {
+  p_kspace_eci=_p_kspace_eci;
+  nsite=_lattice.atom_pos.get_size();
+  size=supercell(0)*supercell(1)*supercell(2);
+  rsize=(Real)size;
+
+  ft_spin.resize(nsite);
+  for (int s=0; s<nsite; s++) {
+    ft_spin(s).resize(nb_spin_val[s]);
+    for (int ss=0; ss<ft_spin(s).get_size(); ss++) {
+      ft_spin(s)(ss).resize(size);
+    }
+  }
+  convol=ft_spin;
+
+  ft_eci.resize(nsite);
+  for (int s=0; s<nsite; s++) {
+    ft_eci(s).resize(s+1);
+    for (int t=0; t<=s; t++) {
+      ft_eci(s)(t).resize(nb_spin_val[s]);
+      for (int ss=0; ss<ft_eci(s)(t).get_size(); ss++) {
+        ft_eci(s)(t)(ss).resize(nb_spin_val[t]);
+        for (int tt=0; tt<ft_eci(s)(t)(ss).get_size(); tt++) {
+          ft_eci(s)(t)(ss)(tt).resize(size);
+        }
+      }
+    }
+  }
+  dir_eci=ft_eci;
+
+  fft_time=0;
+  flip_time=0;
+  ref_x=get_cur_concentration();
+  threshold_dx=1e-2;
+  cur_recip_E=0.;
+  psave_spins=NULL;
+}
+
+void plot_3d_surf(const rMatrix3d &k_mesh, const rMatrix3d &rec_lat, const iVector3d &supercell, Array<Complex> a) {
+  {
+    ofstream file("tmp.gnu");
+    file << "set hidden" << endl 
+	 << "splot 'tmp.out' u 1:2:3 w l" << endl
+	 << "pause -1" << endl;
+  }
+    {
+      ofstream file("tmp.out");
+  for (int z=0; z<supercell(2); z++) {
+      for (int y=0; y<supercell(1); y++) {
+	for (int x=0; x<supercell(0); x++) {
+	  int offset=((z*supercell(1) + y)*supercell(0) + x);
+	      rVector3d k;
+	      if (k_mesh==rec_lat) {
+		 k=k_mesh*to_real(iVector3d(x,y,z));
+	      } else {
+		 k=flip_into_brillouin_1(k_mesh*to_real(iVector3d(x,y,z)),rec_lat);
+	      }
+	  file << k(0) << " " << k(1) << " " << k(2) << " " << real(a(offset)) << " " << imag(a(offset)) << endl;
+	}
+	file << endl;
+      }
+    }
+    //    system("gnuplot tmp.gnu");
+  }
+}
+
+void KSpaceMultiMonteCarlo::set_k_space_eci(void) {
+  ref_x=get_cur_concentration();
+  for (int s=0; s<nsite; s++) {
+    for (int t=0; t<=s; t++) {
+      for (int ss=0; ss<ft_eci(s)(t).get_size(); ss++) {
+        for (int tt=0; tt<ft_eci(s)(t)(ss).get_size(); tt++) {
+	  zero_array(&(ft_eci(s)(t)(ss)(tt)));
+	}
+      }
+    }
+  }
+  p_kspace_eci->get_k_space_eci(&ft_eci, ref_x);
+  dir_eci=ft_eci;
+  for (int s=0; s<nsite; s++) {
+    for (int t=0; t<=s; t++) {
+      for (int ss=0; ss<dir_eci(s)(t).get_size(); ss++) {
+        for (int tt=0; tt<dir_eci(s)(t)(ss).get_size(); tt++) {
+          fftnd(dir_eci(s)(t)(ss)(tt).get_buf(),3,supercell.get_buf(),-1);
+/*
+rMatrix3d id;
+id.identity();
+plot_3d_surf(id,id,supercell,dir_eci(s)(t)(ss)(tt));
+cerr << s << " " << t << " " << ss << " " << tt << " " << "eci" << endl;
+*/
+        }
+      }
+    }
+  }
+}
+
+void KSpaceMultiMonteCarlo::extension_calc_from_scratch(void) {
+//cerr << "b_total=" << E_ref+cur_energy+cur_recip_E+mu*cur_conc << endl;
+  Array<Real> diffx;
+  diff(&diffx,get_cur_concentration(),ref_x);
+  if (max_norm(diffx)>threshold_dx) {
+    set_k_space_eci();
+  }
+  fft_time=clock();
+  flipped_spins.delete_all();
+  psave_spins=NULL;
+  flip_time=0;
+  SPIN_TYPE *spin_corner=spin+((margin(0)*total_box(1) + margin(1))*total_box(2) + margin(2))*nsite;
+  MultiDimIterator<iVector3d> cell(supercell);
+  for ( ; cell; cell++) {
+    iVector3d &rcell=(iVector3d &)cell;
+    int offset=((rcell(0)*total_box(1) + rcell(1))*total_box(2) + rcell(2))*nsite;
+    //int i=(rcell(0)*supercell(1) + rcell(1))*supercell(2) + rcell(2); //permbug
+    int i=(rcell(2)*supercell(1) + rcell(1))*supercell(0) + rcell(0);
+    for (int s=0; s<nsite; s++) {
+      ft_spin(s)(0)(i)=Complex(1.,0.);
+      for (int ss=1; ss<ft_spin(s).get_size(); ss++) {
+        ft_spin(s)(ss)(i)=Complex(corrfunc(nb_spin_val[s]-2)(ss-1)(spin_corner[offset+s]),0.);
+      }
+    }
+  }
+//Array<Array<Array<Complex> > > savesp(ft_spin);
+  for (int s=0; s<nsite; s++) {
+    for (int ss=0; ss<ft_spin(s).get_size(); ss++) {
+      fftnd(ft_spin(s)(ss).get_buf(),3,supercell.get_buf(),1);
+//rMatrix3d id;
+//id.identity();
+//plot_3d_surf(id,id,supercell,ft_spin(s)(ss));
+// cerr << "p" << endl;
+    }
+  }
+  cur_recip_E=0.;
+  for (int i=0; i<size; i++) {
+    for (int s=0; s<nsite; s++) {
+      for (int ss=0; ss<nb_spin_val[s]; ss++) {
+        convol(s)(ss)(i)=0.;
+        for (int t=0; t<nsite; t++) {
+	  for (int tt=0; tt<nb_spin_val[t]; tt++) {
+	      if (t<=s) {
+		  convol(s)(ss)(i)+=ft_eci(s)(t)(ss)(tt)(i)*ft_spin(t)(tt)(i);
+	      }
+	      else {
+		  convol(s)(ss)(i)+=conj(ft_eci(t)(s)(tt)(ss)(i))*ft_spin(t)(tt)(i);
+	      }
+          }
+        }
+      }
+    }
+  }
+  for (int i=0; i<size; i++) {
+    for (int s=0; s<nsite; s++) {
+      for (int ss=0; ss<ft_spin(s).get_size(); ss++) {
+	cur_recip_E+=real(conj(ft_spin(s)(ss)(i))*convol(s)(ss)(i));
+//if (fabs(cur_recip_E)>0.) {
+//cerr << cur_recip_E << endl;
+//}
+      }
+    }
+  }
+//cerr << "end" << endl;
+  for (int s=0; s<nsite; s++) {
+    for (int ss=0; ss<convol(s).get_size(); ss++) {
+      fftnd(convol(s)(ss).get_buf(),3,supercell.get_buf(),-1);
+    }
+  }
+/*
+  Real debE=0.;
+  for (int s=0; s<nsite; s++) {
+    for (int ss=0; ss<convol(s).get_size(); ss++) {
+	for (int i=0; i<size; i++) {
+	    debE+=real(convol(s)(ss)(i)*savesp(s)(ss)(i));
+	}
+    }
+  }
+  cerr << "debcE=" << debE/rspin_size << endl;
+
+  {
+      Real debE=0.;
+      MultiDimIterator<iVector3d> cella(supercell);
+      for ( ; cella; cella++) {
+	  MultiDimIterator<iVector3d> cellb(supercell);
+	  for ( ; cellb; cellb++) {
+	      iVector3d &rcella=(iVector3d &)cella;
+	      iVector3d &rcellb=(iVector3d &)cellb;
+	      iVector3d dr=-(cellb-cella);
+	      for (int j=0; j<3; j++) {
+		  dr(j)=(dr(j)+supercell(j)) % supercell(j);
+	      }
+	      int offseta=((rcella(2)*supercell(1) + rcella(1))*supercell(0) + rcella(0));
+	      int offsetb=((rcellb(2)*supercell(1) + rcellb(1))*supercell(0) + rcellb(0));
+	      int offsetd=((dr(2)*supercell(1) + dr(1))*supercell(0) + dr(0));
+	      int offsetp=((((supercell(2)-dr(2))%supercell(2))*supercell(1) + ((supercell(1)-dr(1))%supercell(1)))*supercell(0) + ((supercell(0)-dr(0))%supercell(0)));
+	      for (int s=0; s<nsite; s++) {
+		  for (int t=0; t<nsite; t++) {
+		      for (int ss=0; ss<nb_spin_val[s]; ss++) {
+			  for (int tt=0; tt<nb_spin_val[t]; tt++) {
+			      if (t<=s) {
+				  debE+=real(dir_eci(s)(t)(ss)(tt)(offsetd)*savesp(s)(ss)(offseta)*savesp(t)(tt)(offsetb));
+			      } else {
+				  debE+=real(dir_eci(t)(s)(tt)(ss)(offsetp)*savesp(s)(ss)(offseta)*savesp(t)(tt)(offsetb));
+			      }
+			  }
+		      }
+		  }
+	      }
+	  }
+      }
+      cerr << "debE=" << debE/rspin_size << endl;
+  }
+*/
+
+  cur_recip_E/=(rsize*rspin_size);
+cerr << "rE=" << cur_recip_E << endl;
+  fft_time=clock()-fft_time;
+}
+
+void KSpaceMultiMonteCarlo::extension_save_state(void) {
+  LinkedListIterator<FlippedSpin> tmp(flipped_spins);
+  psave_spins=(FlippedSpin *)tmp;
+  save_recip_E=cur_recip_E;
+//cerr << "save" << flipped_spins.get_size() << endl;
+}
+
+void KSpaceMultiMonteCarlo::extension_forget_state(void) {
+  psave_spins=NULL;
+  int nbflip=flipped_spins.get_size();
+  Array<Real> diffx;
+  diff(&diffx,get_cur_concentration(),ref_x);
+//cerr << "forget" << endl;
+  if (max_norm(diffx)>threshold_dx) {
+    extension_calc_from_scratch();
+  } else {
+    if (flip_time>0) {
+//cerr << "time: " << nbflip << " " << flip_time << " " << 2*fft_time/flip_time << endl;
+      if (nbflip > 2*fft_time/flip_time) {
+//cerr << "before= " << extension_get_energy() << endl;
+	  extension_calc_from_scratch();
+//cerr << "after=  " << extension_get_energy() << endl;
+      }
+    }
+  }
+}
+
+void KSpaceMultiMonteCarlo::extension_update_spin_flip(int *cell, int incell, int oldspin, int newspin) {
+
+  flip_time=clock();
+  int dr[3];
+  int mdr[3];
+  int *psupercell=supercell.get_buf();
+
+  Array<Real> rspinchange(nb_spin_val[incell]);
+  rspinchange(0)=0.;
+  for (int ss=1; ss<rspinchange.get_size(); ss++) {
+    rspinchange(ss)=corrfunc(rspinchange.get_size()-2)(ss-1)(newspin)-corrfunc(rspinchange.get_size()-2)(ss-1)(oldspin);
+  }
+
+
+  Real dE=0.;
+  for (int ss=1; ss<nb_spin_val[incell]; ss++) {
+    for (int tt=1; tt<nb_spin_val[incell]; tt++) {
+      dE+=real(dir_eci(incell)(incell)(ss)(tt)(0)*rspinchange(ss)*rspinchange(tt));
+    }
+  }
+
+//dE=0.;
+
+  //int offset=((cell[0]*psupercell[1] + cell[1])*psupercell[2] + cell[2]); //permbug
+  int offset=((cell[2]*psupercell[1] + cell[1])*psupercell[0] + cell[0]);
+
+  for (int ss=1; ss<rspinchange.get_size(); ss++) {
+    dE+=2.*real(convol(incell)(ss)(offset)*rspinchange(ss));
+  }
+
+  LinkedListIterator<FlippedSpin> i(flipped_spins);
+  for (; i; i++) {
+    for (int j=0; j<3; j++) {
+      dr[j] =(cell[j]-(i->cell[j])+psupercell[j]) % psupercell[j];
+      mdr[j]=(i->cell[j]-cell[j]+psupercell[j]) % psupercell[j];
+    }
+    //int offsetdr=((dr[0]*psupercell[1] + dr[1])*psupercell[2] + dr[2]); //permbug
+    int offsetdr =((dr[2]*psupercell[1] + dr[1])*psupercell[0] + dr[0]);
+    int offsetmdr=((mdr[2]*psupercell[1] + mdr[1])*psupercell[0] + mdr[0]);
+    for (int ss=1; ss<nb_spin_val[incell]; ss++) {
+      for (int tt=1; tt<nb_spin_val[i->incell]; tt++) {
+        if (incell>=i->incell) {
+          dE+=2.*real(dir_eci(incell)(i->incell)(ss)(tt)(offsetdr)*rspinchange(ss)*i->dspin(tt));
+        } else {
+          dE+=2.*real(dir_eci(i->incell)(incell)(tt)(ss)(offsetmdr)*rspinchange(ss)*i->dspin(tt));
+	}
+      }
+    }
+  }
+  cur_recip_E+=dE/(rspin_size);
+
+/*
+ cerr << "Eafterflip=" << cur_recip_E << endl;
+ int ck=0;
+ if (ck==1) {
+     extension_calc_from_scratch();
+     cerr << cur_recip_E << endl;
+ }
+*/
+  flipped_spins.push_front(new FlippedSpin(cell,incell,rspinchange));
+  flip_time=clock()-flip_time;
+}
+
+void KSpaceMultiMonteCarlo::extension_undo_spin_flip(void) {
+  LinkedListIterator<FlippedSpin> flip(flipped_spins);
+  while ((FlippedSpin *)flip != psave_spins) {
+    delete flipped_spins.detach(flip);
+  }
+  cur_recip_E=save_recip_E;
+  psave_spins=NULL;
+//cerr << "undo" << flipped_spins.get_size() << endl;
+}
+
+KSpaceMultiMonteCarlo::~KSpaceMultiMonteCarlo() {
+  // free all dynamically allocated memory;
+}
diff --git a/src/mmclib.hh b/src/mmclib.hh
new file mode 100644
index 0000000..6d66048
--- /dev/null
+++ b/src/mmclib.hh
@@ -0,0 +1,185 @@
+#ifndef _MCLIB_H_
+#define _MCLIB_H_
+
+#include <fstream.h>
+#include <time.h>
+#include "clus_str.h"
+#include "linalg.h"
+#include "equil.h"
+#include "kmeci.h"
+
+#define SPIN_TYPE signed char
+
+class FlipInfo {
+ public:
+  iVector3d cell;
+  int incell;
+  int spin;
+  FlipInfo(void): cell() {}
+};
+
+class MultiMonteCarloState {
+ public:
+  Real cur_energy;
+  Real cur_disorder_param;
+  Array<Real> cur_rho;
+  LinkedList<FlipInfo> saved_spins;
+ public:
+  MultiMonteCarloState(void): cur_rho(), saved_spins() {cur_energy=0; cur_disorder_param=0;}
+};
+
+class MultiMonteCarlo {
+ protected:
+  Structure lattice;
+  Array<Array<int> > site_type_list;
+  iVector3d supercell;
+  iVector3d margin;
+  iVector3d total_box;
+  SPIN_TYPE *spin;
+  SPIN_TYPE *spin_orig;
+  Real rspin_size;
+  int site_in_cell;
+  int active_site_in_cell;
+  int *which_site;
+  int *nb_spin_val;
+  int total_clusters;
+  int *nb_clusters;
+  //  int *nb_x_clusters;
+  int **cluster_size;
+  Real *rcluster_mult_per_atom;
+  int ***site_offset;
+  Real ****spin_val_clus;
+  Real **eci;
+  int **which_cluster;
+  Real E_ref;
+  int which_is_empty;
+  int nb_point;
+  int *which_is_point;
+  Real *point_mult;
+  Real cur_energy;
+  Array<Real> cur_rho;
+  Real *pcur_rho;
+  Real *new_rho;
+  Real cur_disorder_param;
+  Array<Real> cur_conc;
+
+  Real T;
+  Array<Real> mu;
+  Real *pmu;
+
+  Array<Array<Array<Real> > > corrfunc;
+
+  Array<Array<int> > allowed_flip_site;
+  Array<Array<int> > allowed_flip_before;
+  Array<Array<Array<int> > > allowed_flip_after;
+  iVector3d flip_span;
+
+ protected:
+  void calc_delta_point_corr(Array<Real> *pcorr, int site, int type);
+  void calc_delta_point_corr(Array<Real> *pcorr, const Array<int> &sites,const Array<int> &types);
+ public:
+  void find_all_allowed_flips(const Array2d<Real> &corr_constraints, const iVector3d &_flip_span, int min_nb_flip=0);
+  int force_spin_flip(int *cell, int incell, int newspin);
+  void save_state(MultiMonteCarloState *pstate);
+  void save_spin(MultiMonteCarloState *pstate, int *cell, int incell);
+  void restore_state(const MultiMonteCarloState &state);
+  int access(int *cell, int incell);
+  void multi_spin_flip(void);
+ public:
+  void calc_from_scratch(void);
+  void spin_flip(void);
+  void run(int mc_passes, int mode);
+  MultiMonteCarlo(const Structure &_lattice, const Array<Array<int> > &_site_type_list, const iVector3d &_supercell, 
+		const SpaceGroup &space_group, const LinkedList<MultiCluster> &cluster_list, 
+		const Array<Array<Array<Real> > > &_corrfunc);
+  ~MultiMonteCarlo(void);
+  void set_eci(const Array<Real> &eci);
+  void init_random(const Array<Array<Real> > &conc);
+  void init_structure(const Structure &str);
+  //  void set_concentration(Real concentration);
+  void set_T_mu(Real _T, const Array<Real> &_mu);
+  void view(const Array<Arrayint> &labellookup, const Array<AutoString> &atom_label, ofstream &file, const rMatrix3d &axes);
+
+  const Array<Real> & get_cur_corr(void) const {
+    return cur_rho;
+  }
+  Real get_cur_energy(void) {
+    return E_ref+cur_energy+extension_get_energy();
+  }
+  const Array<Real> & get_cur_concentration(void);
+  Real get_cur_disorder_param(void) const {
+    return cur_disorder_param;
+  }
+  int get_total_clusters(void) const {
+    return total_clusters;
+  }
+  void get_cluster_mult(Array<Real> *mult) const {
+    mult->resize(total_clusters);
+    for (int i=0; i<total_clusters; i++) {(*mult)(i)=rcluster_mult_per_atom[i];}
+  }
+  Real get_T(void) const {return T;}
+  const Array<Real> &get_mu(void) const {return mu;}
+  const iVector3d & get_cell_size() const {
+    return supercell;
+  }
+  void get_thermo_data(Array<Real> *pdata);
+
+ protected:
+  virtual void extension_calc_from_scratch(void) {}
+  virtual void extension_save_state(void) {}
+  virtual void extension_forget_state(void) {}
+  virtual void extension_update_spin_flip(int *cell, int incell, int oldspin, int newspin) {}
+  virtual void extension_undo_spin_flip(void) {}
+  virtual Real extension_get_energy(void) {return 0;}
+};
+
+
+void run_mc(GenericAccumulator *accum, MultiMonteCarlo *pmc, int mode);
+
+class FlippedSpin {
+ public:
+  FlippedSpin(int *_cell, int _incell, const Array<Real> &_dspin) {
+	for (int i=0; i<3; i++) {cell[i]=_cell[i];}
+	incell=_incell; dspin=_dspin;
+  }
+  int cell[3];
+  int incell;
+  Array<Real> dspin;
+};
+
+class KSpaceMultiMonteCarlo: public MultiMonteCarlo {
+ protected:
+  int nsite;
+  int size;
+  Real rsize;
+  Array<Array<Array<Complex> > > ft_spin;
+  Array<Array<Array<Array<Array<Complex> > > > > ft_eci;
+  Array<Array<Array<Array<Array<Complex> > > > > dir_eci;
+  Array<Array<Array<Complex> > > convol;
+  KSpaceECI *p_kspace_eci;
+  Real cur_recip_E;
+  clock_t fft_time;
+  clock_t flip_time;
+  Array<Real> ref_x;
+  Real threshold_dx;
+
+  LinkedList<FlippedSpin> flipped_spins;
+  FlippedSpin *psave_spins;
+  Real save_recip_E;
+
+ public:  
+  KSpaceMultiMonteCarlo(const Structure &_lattice, const Array<Array<int> > &_site_type_list, const iVector3d &_supercell,
+		const SpaceGroup &space_group, const LinkedList<MultiCluster> &cluster_list,
+		const Array<Array<Array<Real> > > &_corrfunc, KSpaceECI *_p_kspace_eci);
+  ~KSpaceMultiMonteCarlo();
+ protected:
+  void set_k_space_eci(void);
+  void extension_calc_from_scratch(void);
+  void extension_save_state(void);
+  void extension_forget_state(void);
+  void extension_update_spin_flip(int *cell, int incell, int oldspin, int newspin);
+  void extension_undo_spin_flip(void);
+  Real extension_get_energy(void) {return cur_recip_E;}
+};
+
+#endif
diff --git a/src/morsepot.c++ b/src/morsepot.c++
new file mode 100644
index 0000000..849727a
--- /dev/null
+++ b/src/morsepot.c++
@@ -0,0 +1,37 @@
+#include "array.h"
+#include "plugin.h"
+
+class MorseForceConstant: public ArrayFunctionArray<Real> {
+  Array<Real> param;
+public:
+  MorseForceConstant(void): ArrayFunctionArray<Real>(), param() {}
+  void eval(Array<Real> *py, const Array<Real> &x);
+  int read(istream &file);
+};
+
+int MorseForceConstant::read(istream &file) {
+  file >> param;
+  if (param.get_size()!=8 && param.get_size()!=16) {
+    ERRORQUIT("Number of parameters in morse input file must be 8 or 16");
+  }
+  return 1;
+}
+
+void MorseForceConstant::eval(Array<Real> *py, const Array<Real> &x) {
+  Real *a=param.get_buf()-1;
+  Real r=x(0);
+  Real r2=r*r;
+  Real r3=r2*r;
+  Real c=x(2);
+  Real c2=c*c;
+  Real s=0.5*(a[1]+a[2]*c+a[3]*c2)*(2.+2.*(a[4]+a[5]*c+a[6]*c2)*a[7]*r+ipow(a[4]+a[5]*c+a[6]*c2,2)*ipow(a[7],2)*r2)/(a[4]+a[5]*c+a[6]*c2-1)/r3*exp(-(a[4]+a[5]*c+a[6]*c2)*a[7]*(r-a[8]))+0.5*(a[1]+a[2]*c+a[3]*c2)*(-2*a[4]-2*a[5]*c-2*a[6]*c2-2*(a[4]+a[5]*c+a[6]*c2)*a[7]*r-(a[4]+a[5]*c+a[6]*c2)*ipow(a[7],2)*r2)/(a[4]+a[5]*c+a[6]*c2-1)/r3*exp(-a[7]*(r-a[8]));
+  if (x.get_size()==16) {
+    a=param.get_buf()+8-1;
+  }
+  Real b=-0.5*(a[1]+a[2]*c+a[3]*c2)*(1+(a[4]+a[5]*c+a[6]*c2)*a[7]*r)/(a[4]+a[5]*c+a[6]*c2-1)/r3*exp(-(a[4]+a[5]*c+a[6]*c2)*a[7]*(r-a[8]))-0.5*(a[1]+a[2]*c+a[3]*c2)*(-a[4]-a[5]*c-a[6]*c2-(a[4]+a[5]*c+a[6]*c2)*a[7]*r)/(a[4]+a[5]*c+a[6]*c2-1)/r3*exp(-a[7]*(r-a[8]));
+  py->resize(2);
+  (*py)(0)=s;
+  (*py)(1)=b;
+}
+
+SpecificPlugIn<ArrayFunctionArray<Real>,MorseForceConstant> MorseForceConstantRegister("morse"); // register plug-in under name "morse";
diff --git a/src/morsepotc3.c++ b/src/morsepotc3.c++
new file mode 100644
index 0000000..4fac5ee
--- /dev/null
+++ b/src/morsepotc3.c++
@@ -0,0 +1,39 @@
+#include "array.h"
+#include "plugin.h"
+
+class MorseC3ForceConstant: public ArrayFunctionArray<Real> {
+  Array<Real> param;
+public:
+  MorseC3ForceConstant(void): ArrayFunctionArray<Real>(), param() {}
+  void eval(Array<Real> *py, const Array<Real> &x);
+  int read(istream &file);
+};
+
+int MorseC3ForceConstant::read(istream &file) {
+  file >> param;
+  if (param.get_size()!=10 && param.get_size()!=20) {
+    ERRORQUIT("Number of parameters in morsec3 input file must be 10 or 20");
+  }
+  return 1;
+}
+
+void MorseC3ForceConstant::eval(Array<Real> *py, const Array<Real> &x) {
+  Real *a=param.get_buf()-1;
+  Real r=x(0);
+  Real r2=r*r;
+  Real r3=r2*r;
+  Real c=x(2);
+  Real c2=c*c;
+  Real c3=c*c*c;
+  Real s=(a[1]+a[2]*c+a[3]*c2+a[4]*c3)*(2.0+2.0*(a[5]+a[6]*c+a[7]*c2+a[8]*c3)*a[9]*r+pow(a[5]+a[6]*c+a[7]*c2+a[8]*c3,2.0)*a[9]*a[9]*r2)/(a[5]+a[6]*c+a[7]*c2+a[8]*c3-1.0)/(r3)*exp(-(a[5]+a[6]*c+a[7]*c2+a[8]*c3)*a[9]*(r-a[10]))/2.0+(a[1]+a[2]*c+a[3]*c2+a[4]*c3)*(-2.0*a[5]-2.0*a[6]*c-2.0*a[7]*c2-2.0*a[8]*c3-2.0*(a[5]+a[6]*c+a[7]*c2+a[8]*c3)*a[9]*r-(a[5]+a[6]*c+a[7]*c2+a[8]*c3)*a[9]*a[9]*r2)/(a[5]+a[6]*c+a[7]*c2+a[8]*c3-1.0)/(r3)*exp(-a[9]*(r-a[10]))/2.0;
+  if (x.get_size()==20) {
+    a=param.get_buf()+10-1;
+  }
+  Real b=-(a[1]+a[2]*c+a[3]*c*c+a[4]*c*c*c)*(1.0+(a[5]+a[6]*c+a[7]*c*c+a[8]*c*c*c)*a[9]*r)/(a[5]+a[6]*c+a[7]*c*c+a[8]*c*c*c-1.0)/(r*r*r)*exp(-(a[5]+a[6]*c+a[7]*c*c+a[8]*c*c*c)*a[9]*(r-a[10]))/2.0-(a[1]+a[2]*c+a[3]*c*c+a[4]*c*c*c)*(-a[5]-a[6]*c-a[7]*c*c-a[8]*c*c*c-(a[5]+a[6]*c+a[7]*c*c+a[8]*c*c*c)*a[9]*r)/(a[5]+a[6]*c+a[7]*c*c+a[8]*c*c*c-1.0)/(r*r*r)*exp(-a[9]*(r-a[10]))/2.0;
+  py->resize(2);
+  (*py)(0)=s;
+  (*py)(1)=b;
+}
+
+SpecificPlugIn<ArrayFunctionArray<Real>,MorseC3ForceConstant> MorseC3ForceConstantRegister("morsec3"); // register plug-in under name "morsec3";
+
diff --git a/src/movefriends.pl b/src/movefriends.pl
new file mode 100644
index 0000000..2f4eff3
--- /dev/null
+++ b/src/movefriends.pl
@@ -0,0 +1,187 @@
+#! /usr/bin/perl
+
+
+foreach  $f( <*.hh> )
+{
+  move($f); 
+}
+
+my @friends = ();
+my @class = ();
+my $template = "";
+my $innertemplate = "";
+my $name = "";
+sub move()
+{
+  my $file = $_[0];
+
+  system "cp save.$file.save $file";
+  system "cp $file save.$file.save";
+  open IN, "$file";
+  open OUT, ">shit";
+  print $file, "\n";;
+
+  my $isinclass=0;
+  my $opened = 0;
+
+  while( ($_ = <IN>)  )
+  {
+    if( /^(\s+|)class(\s+|)(\S+)/ and /\{(\s+)$/ )
+    {
+      /^(\s+|)class(\s+|)(\S+)/;
+      $isinclass = 1;
+      $name = $3;
+      $name =~ s/://;
+      push @class, ( $_ );
+    }
+    if( /template(\s+|)<((\S|\s)+)>/ and $isinclass == 0 )
+    {
+      $template = $2;
+      $innertemplate = $template;
+      while ( $innertemplate =~ s/class// ) {}
+      while ( $innertemplate =~ s/types::t_int// ) {}
+      while ( $innertemplate =~ s/int// ){}
+      $innertemplate =~ s/^\s+//;
+      $innertemplate =~ s/\s+$//;
+    }
+    $opened++ if( $isinclass and /{/ );
+    if( /friend/ and not /friend(\s+)class/ )
+      { grab_friend(); }
+    elsif ( $isinclass == 1 ) 
+      { push @class, ($_); }
+    else { print OUT $_; }
+    if( $isinclass and /}/ )
+    {
+      $opened--;
+      if(  $opened == 0 )
+      {
+        print_friends();
+        $isinclass = 0;
+        $template = "";
+        $innertemplate = "";
+        $name = "";
+      }
+    }
+
+  }
+  close IN;
+  close OUT;
+  system "cp shit $file";
+  system "rm shit";
+}
+
+sub grab_friend()
+{
+  return if ( /\)(\s+|);/ );
+  my $line = $_;
+  my $opened = 0;
+  
+# my $dummy = $innertemplate;
+# my $newtem = $template;
+# while( $dummy =~ s/,// ){};
+# while( $dummy =~ /\S/ )
+# {
+#   $dummy =~ s/^\s+//;
+#   $dummy =~ m/(\S+)/;
+#   my $word = $1;
+#   while( $line =~ s/(\b|<|,)$word(\s|>|,)/$1_$word$2/ ) {};
+#   while( $newtem =~ s/\b$word/_$word/ ) {};
+#   $dummy =~ s/$word//;
+# }
+# my $dummy = $line;
+# $dummy =~ /^(\s+)\S/;
+# print OUT "$1template<$newtem>\n";
+# $line =~ s/{/;/;
+# print OUT "$line";
+  push @friends, ( sprintf "$1 template<%s>\n", $template  ) if( $template =~ /\S+/ );
+  do
+  {
+    my $line = $_;
+
+    while ( $line =~ s/$name(\s+|)<(.*)>/TEMPLATED$1<$2>/ ) {}
+    if( $line =~ /$name/ )
+    {
+      $line =~ s/$name/$name<$innertemplate>/;
+    }
+    while ($line =~ s/TEMPLATED(\s+|)<(.+)>/$name$1<$2>/) {}
+
+    push @friends, ( $line );
+
+    ++$opened if( /{/ );
+    --$opened if( /}/ );
+    if( $opened == 0 )
+    {
+      push @friends, ( "\n" );
+      return;
+    }
+  }
+  while ( $_ = <IN> );
+}
+
+sub print_friends()
+{
+  if( $#friends == -1 )
+  {
+    for( my $i = 1; $i < scalar( @class ); $i++ )
+    {
+      print OUT $class[$i];
+    }
+    $#friends = -1;
+    $#class = -1;
+    return;
+  }
+  # print forward class declaration
+  print OUT "  class $name; \n\n";
+  # print forward declarations of friend function
+  for( my $i = 0; $i < scalar( @friends ); $i++ )
+  {
+    $line = $friends[$i];
+    next if( $line !~ /friend/ );
+
+    my $dummy = $line;
+    $dummy =~ /^(\s+)/;
+    print OUT "$1template<$template>\n"  if( $template =~ /\S/ );
+    $line =~ s/friend//;
+    $line =~ s/{//;
+    $line =~ s/\)(\s+|)$/\);/;
+    print OUT $line, "\n";
+  }
+
+  # print start of class
+  my $line = $class[0];
+  my $dummy = $class[0];
+  $dummy =~ /^(\s+)/;
+  print OUT "\n\n$1template<$template>\n" if( $template =~ /\S/ );
+  print OUT $class[0];
+ 
+  # print friends
+  for( my $i = 0; $i < scalar( @friends ); $i++ )
+  {
+    $line = $friends[$i];
+    next if( $line !~ /friend/ );
+
+    my $dummy = $line;
+    $dummy =~ /^(\s+)/;
+    $line =~ s/{//;
+    $line =~ s/\(/ <> \(/;
+    $line =~ s/\)(\s+|)$/\);/;
+    print OUT $line, "\n";
+  }
+
+  # print rest of class definition
+  for( my $i = 2; $i < scalar( @class ); $i++ )
+  {
+    print OUT $class[$i];
+  }
+  print OUT "\n\n";
+  # print friend function definition
+  for( my $i = 0; $i < scalar( @friends ); $i++ )
+  {
+    $line = $friends[$i];
+    $line =~ s/friend//;
+    print OUT $line;
+  }
+  $#friends = -1;
+  $#class = -1;
+}
+
diff --git a/src/mpiinterf.c++ b/src/mpiinterf.c++
new file mode 100644
index 0000000..d996c67
--- /dev/null
+++ b/src/mpiinterf.c++
@@ -0,0 +1,70 @@
+#include "mpiinterf.h"
+
+MyMPIobj_class MyMPIobj;
+
+#ifdef DEBUG
+ofstream mpidebugfile;
+#endif
+
+/*
+template<class T>
+class MPISynchronizerStream {
+  Array<LinkedList<T *> > to_update_list;
+public:
+  MPISynchronizerStream(void): to_update_list(MyMPIobj.numproc) {}
+  int is_my_job(int index) {
+    return (index % MyMPIobj.numproc == MyMPIobj.id);
+  }
+  void finish(int wait=1) {
+    for (int i=0; i<MyMPIobj.numproc; i++) {
+      if (i!=MyMPIobj.id) {
+	while (1) {
+	  LinkedListIterator<T *> head(to_update_list(i));
+	  if (!head) break;
+	  int flag;
+	  MPI_Status status;
+	  if (wait) {
+	    MPI_Probe(i,i,MPI_COMM_WORLD,&status);
+	  }
+	  else {
+	    MPI_Iprobe(i,i,MPI_COMM_WORLD,&flag,&status);
+	    if (!flag) break;
+	  }
+	  int len;
+	  MPI_Get_count(&status, MPI_CHAR, &len);
+	  char *pbuf=new char[len];
+	  MPI_Recv(pbuf,len,MPI_CHAR,i,i,MPI_COMM_WORLD,&status);
+	  T **pobj=to_update_list(i).detach(head);
+	  istrstream buf(pbuf);
+	  buf >> (**pobj);
+	  T *tmp=*pobj;
+	  delete pobj;
+	  delete pbuf;
+	}
+      }
+    }
+  }
+  void sync(T *pobject, int index) {
+    int windex=index % MyMPIobj.numproc;
+    if (windex==MyMPIobj.id) {
+      ostrstream buf;
+      buf << *pobject << '\0';
+      char *pbuf=buf.str();
+      int len=strlen(pbuf)+1;
+      for (int i=0; i<MyMPIobj.numproc; i++) {
+	if (i!=MyMPIobj.id) {
+	  MPI_Send(pbuf,len,MPI_CHAR,i,MyMPIobj.id,MPI_COMM_WORLD);
+	}
+      }
+    }
+    else {
+      to_update_list(windex) << new (T *)(pobject);
+    }
+    finish(0);
+  }
+  ~MPISynchronizerStream() {
+    finish(1);
+  }
+};
+*/
+
diff --git a/src/mpiinterf.hh b/src/mpiinterf.hh
new file mode 100644
index 0000000..8fb112e
--- /dev/null
+++ b/src/mpiinterf.hh
@@ -0,0 +1,253 @@
+#ifndef __MPIINTERF_H__
+#define __MPIINTERF_H__
+
+#include <strstream.h>
+#include <fstream.h>
+#include "arraylist.h"
+#include "binstream.h"
+
+#define MYSTR str
+
+#ifdef ATAT_MPI
+#include <mpi.h>
+
+#ifdef DEBUG
+extern ofstream mpidebugfile;
+#endif
+
+class MyMPIobj_class {
+public:
+  int numproc;
+  int id;
+public:
+  MyMPIobj_class(void) {}
+  void init(int argc, char **argv) {
+    MPI_Init(&argc, &argv);
+    MPI_Comm_size(MPI_COMM_WORLD, &numproc);
+    MPI_Comm_rank(MPI_COMM_WORLD, &id);
+#ifdef DEBUG
+    ostrstream debugfilename;
+    debugfilename << "debug" << id << ".out" << '\0';
+    mpidebugfile.open(debugfilename.str());
+#endif
+  }
+  int is_root(void) { return id==0; }
+  void barrier(void) { MPI_Barrier(MPI_COMM_WORLD); }
+  int probe(int *psource=NULL) {
+    int flag;
+    MPI_Status status;
+    MPI_Iprobe(MPI_ANY_SOURCE,MPI_ANY_TAG,MPI_COMM_WORLD,&flag,&status);
+    if (psource) {
+      *psource=status.MPI_SOURCE;
+    }
+    return flag;
+  }
+  int file_exists(const char *filename) {
+    int ex;
+    if (is_root()) {
+      ifstream file(filename);
+      ex=(file ? 1 : 0);
+    }
+    MPI_Bcast(&ex,1,MPI_INT,0,MPI_COMM_WORLD);
+    return ex;
+  }
+  ~MyMPIobj_class(void) {
+    MPI_Finalize();
+  }
+};
+
+extern MyMPIobj_class MyMPIobj;
+
+template<class T>
+inline int MyMPI_SendStream(T *pbuf, int dest, int tag, MPI_Comm comm=MPI_COMM_WORLD) {
+    ostrstream line;
+    bin_ostream(line,*pbuf);
+    //const string mine=line.MYSTR();
+    //cout << "Sent stream:" << mine.size() << ":" << mine.c_str()+4 << ":" << endl;
+    //return MPI_Send((void *)mine.c_str(),mine.size(),MPI_CHAR,dest,tag,comm);
+    return MPI_Send((void *)line.str(),line.tellp(),MPI_CHAR,dest,tag,comm);
+}
+
+template<class T>
+inline int MyMPI_RecvStream(T *pbuf, int src,  int tag, MPI_Comm comm=MPI_COMM_WORLD, MPI_Status *status=NULL) {
+  int len;
+  MPI_Status tmpstat;
+  if (!status) {status=&tmpstat;}
+  MPI_Probe(src,tag,comm,status);
+  MPI_Get_count(status, MPI_CHAR, &len);
+  //cout << "recv size:" << len << endl;
+  char *ptmpbuf=new char[len];
+  int retcode=MPI_Recv((void *)ptmpbuf,len,MPI_CHAR,src,tag,comm,status);
+  strstream line;
+  line.write(ptmpbuf,len);
+  bin_istream(line,*pbuf);
+  delete ptmpbuf;
+  return retcode;
+}
+
+template<class T>
+inline int MyMPI_BcastStream(T *pbuf, int root=0, MPI_Comm comm=MPI_COMM_WORLD) {
+  int retcode,len;
+  if (MyMPIobj.id==root) {
+    ostrstream line;
+    bin_ostream(line,*pbuf);
+    len=line.tellp();
+    MPI_Bcast(&len,1,MPI_INT,root,comm);
+    retcode=MPI_Bcast((void *)line.str(),line.tellp(),MPI_CHAR,root,comm);
+  }
+  else {
+    MPI_Bcast(&len,1,MPI_INT,root,comm);
+    char *ptmpbuf=new char[len];
+    retcode=MPI_Bcast((void *)ptmpbuf,len,MPI_CHAR,root,comm);
+    strstream line;
+    line.write(ptmpbuf,len);
+    bin_istream(line,*pbuf);
+    delete ptmpbuf;
+  }
+  return retcode;
+}
+
+template<class T>
+class MPISynchronizer {
+  int index;
+  Array<T *> to_update_list;
+  void finish(void) {
+    int windex=index % MyMPIobj.numproc;
+    for (int i=0; i<=windex; i++) {
+	MyMPI_BcastStream(to_update_list(i),i);
+    }
+  }
+public:
+  MPISynchronizer(void): to_update_list(MyMPIobj.numproc) {index=0;}
+  int is_my_job(void) {
+    return (index % MyMPIobj.numproc == MyMPIobj.id);
+  }
+  void sync(T *pobject) {
+    to_update_list(index % MyMPIobj.numproc)=pobject;
+    if ((index % MyMPIobj.numproc) == MyMPIobj.numproc-1) {
+	finish();
+    }
+    index++;
+  }
+  ~MPISynchronizer() {
+    if ( (index % MyMPIobj.numproc) != 0 ) {
+      index--;
+      finish();
+    }
+    MyMPIobj.barrier();
+  }
+};
+
+/*
+template<class T>
+class MPISynchronizer {
+  int index;
+  Array<LinkedList<T *> > to_update_list;
+  void finish(int wait=1) {
+    for (int i=0; i<MyMPIobj.numproc; i++) {
+      if (i!=MyMPIobj.id) {
+	while (1) {
+	  LinkedListIterator<T *> head(to_update_list(i));
+	  if (!head) break;
+	  int flag;
+	  MPI_Status status;
+	  if (wait) {
+	    MPI_Probe(i,i,MPI_COMM_WORLD,&status);
+	  }
+	  else {
+	    MPI_Iprobe(i,i,MPI_COMM_WORLD,&flag,&status);
+	    if (!flag) break;
+	  }
+	  T **pobj=to_update_list(i).detach(head);
+	  MyMPI_RecvStream(*pobj,i,i,MPI_COMM_WORLD,&status);
+	  delete pobj;
+	}
+      }
+    }
+  }
+public:
+  MPISynchronizer(void): to_update_list(MyMPIobj.numproc) {index=0;}
+  int is_my_job(void) {
+    return (index % MyMPIobj.numproc == MyMPIobj.id);
+  }
+  void sync(T *pobject) {
+    finish(0);
+    int windex=index % MyMPIobj.numproc;
+    if (windex==MyMPIobj.id) {
+      for (int i=0; i<MyMPIobj.numproc; i++) {
+	if (i!=MyMPIobj.id) {
+	  MyMPI_SendStream(pobject,i,MyMPIobj.id,MPI_COMM_WORLD);
+	}
+      }
+    }
+    else {
+      to_update_list(windex) << new (T *)(pobject);
+      //      cout << "ID=" << MyMPIobj.id << " " << nb_pending << endl;
+    }
+    finish(0);
+    index++;
+  }
+  ~MPISynchronizer() {
+    finish(1);
+    MyMPIobj.barrier();
+  }
+};
+*/
+
+template<class T>
+void MyMPI_Reduce(T *pobj, void combine(T *, const T &, const T &), MPI_Comm comm=MPI_COMM_WORLD ) {
+  MPI_Status status;
+  if (!MyMPIobj.is_root()) {
+    MyMPI_SendStream(pobj,0,MyMPIobj.id,comm);
+  }
+  else {
+    T a;
+    for (int i=1; i<MyMPIobj.numproc; i++) {
+      MyMPI_RecvStream(&a,i,i,comm,&status);
+      combine(pobj,*pobj,a);
+    }
+  }
+  MyMPI_BcastStream(pobj,0,comm);
+}
+
+#undef ERRORQUIT
+#define ERRORQUIT(s) {if (MyMPIobj.is_root()) {cerr << s << endl;} exit(1);}
+
+#else
+
+class MyMPIobj_class {
+public:
+  int numproc;
+  int id;
+public:
+    MyMPIobj_class(void) {}
+    void init(int argc, char **argv) {numproc=1; id=0;}
+    int is_root(void) { return 1; }
+    void barrier(void) {}
+    int file_exists(const char *filename) {
+      ifstream file(filename);
+      return (file ? 1 : 0);
+    }
+};
+
+extern MyMPIobj_class MyMPIobj;
+
+template<class T>
+inline int MyMPI_BcastStream(T *pbuf, int root=0) {
+  return 1;
+}
+
+template<class T>
+class MPISynchronizer {
+public:
+    MPISynchronizer(void) {}
+    int is_my_job(void) {return (1);}
+    void sync(T *pobject) {}
+};
+
+template<class T>
+void MyMPI_Reduce(T *pobj, void combine(T *, const T &, const T &)) {}
+
+#endif
+
+#endif
diff --git a/src/mpitest.c++ b/src/mpitest.c++
new file mode 100644
index 0000000..1183b17
--- /dev/null
+++ b/src/mpitest.c++
@@ -0,0 +1,81 @@
+#include "mpiinterf.h"
+//#include "xtalutil.h"
+//#include "parse.h"
+
+void mysum(int *a, const int &b, const int &c) {
+  *a=b+c;
+}
+
+int main(int argc, char **argv) {
+  MyMPIobj.init(argc,argv);
+
+  int v=MyMPIobj.id+3;
+  MyMPI_BcastStream(&v,0);
+
+  //  MyMPI_Reduce(&v,mysum);
+  cout << MyMPIobj.id << " " << v << endl;
+}
+
+/*
+int main(int argc, char **argv) {
+  MyMPIobj.init(argc,argv);
+  int n=15;
+  Array<Structure> a(n);
+  {
+      MPISynchronizer<Structure> sync;
+      for (int i=0; i<n; i++) {
+	  if (sync.is_my_job()) {
+	      a(i).cell.identity();
+	      a(i).cell=a(i).cell*(Real)i;
+	      a(i).atom_pos.resize(i);
+	      a(i).atom_type.resize(i);
+	      for (int j=0; j<i; j++) {
+		  a(i).atom_pos(j)=rVector3d(1.,2.,3.);
+		  a(i).atom_type(j)=j;
+	      }
+	  }
+	  sync.sync(&(a(i)));
+      }
+  }
+  rMatrix3d axes;
+  axes.identity();
+  Array<AutoString> labels(n);
+  for (int i=0; i<n; i++) {
+      labels(i).set(1);
+      labels(i)[0]='a'+i;
+  }  
+  if (MyMPIobj.id==0) {
+      for (int i=0; i<n; i++) {
+	  write_structure(a(i), labels , axes, cout);
+      }
+  }
+}
+*/
+
+/*
+  Array<Array<Real> > x(n);
+  for (int i=0; i<n; i++) {
+      x(i).resize(i);
+      zero_array(&x(i));
+  }
+  {
+    MPISynchronizer<Array<Real> > sync;
+    for (int i=0; i<n; i++) {
+      if (sync.is_my_job(i)) {
+	for (int j=0; j<i; j++) {
+	  x(i)(j)=(Real)i+2.5*j+3.0;
+	}
+      }
+      sync.sync(&(x(i)),i);
+      if (MyMPIobj.is_root()) {
+	cout << "===(" << endl << x << ")===" << endl;
+      }
+    }
+  }
+  if (MyMPIobj.is_root()) {
+    for (int i=0; i<n; i++) {
+      cout << "id=" << MyMPIobj.id << " " << i << " " << x(i) << endl;
+    }
+  }
+*/
+
diff --git a/src/mrefine.c++ b/src/mrefine.c++
new file mode 100644
index 0000000..05e710e
--- /dev/null
+++ b/src/mrefine.c++
@@ -0,0 +1,1116 @@
+#include <fstream.h>
+#include <strstream.h>
+#include "mrefine.h"
+#include "getvalue.h"
+#include "mpiinterf.h"
+
+#ifdef DEGE_GS
+#define calc_convex_hull calc_convex_hull_degenerate
+#endif
+
+GenericPlugIn<EnergyPredictor> *GenericPlugIn<EnergyPredictor>::list=NULL;
+GenericPlugIn<ClusterExpansionCreator> *GenericPlugIn<ClusterExpansionCreator>::list=NULL;
+SpecificPlugIn<ClusterExpansionCreator, ClusterExpansionCreator> StdClusterExpansionPlugIn("std"); // register plug-in under name "std";
+
+
+Real calc_structure_cost(const Structure &str, const rMatrix3d &cell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans, Real complexity_exp) {
+  return pow((Real)(str.atom_pos.get_size()),complexity_exp);
+}
+
+ClusterExpansion::ClusterExpansion(const Structure &_parent_lattice,
+                                   const Array<Arrayint> &_site_type_list,
+                                   const Array<AutoString> &_atom_label,
+                                   const SpaceGroup &_spacegroup, CorrFuncTable *_pcorrfunc):
+   pclusters(), equiv_cluster(), spacegroup(_spacegroup), structures(_parent_lattice,_site_type_list,spacegroup), weight(), 
+   parent_lattice(_parent_lattice), site_type_list(_site_type_list), atom_label(_atom_label), label_list(), i_label_list(), corr_to_fullconc(), corr_to_conc(), conc_to_fullconc(), conc_to_fullconc_c(), down_e(), conc_range() {
+     pcorrfunc=_pcorrfunc;
+     max_multiplet=4;
+     complexity_exp=3.;
+     high_energy=MAXFLOAT;
+     predictor_labels="";
+     ignore_gs=0;
+     user_max_vol=32000;//largest cell possible;
+
+     // initialize lattice_only;
+     int nbsite=0;
+     for (nbsite=0; nbsite<parent_lattice.atom_pos.get_size(); nbsite++) {
+       if (site_type_list(parent_lattice.atom_type(nbsite)).get_size()==1) break;
+     }
+     lattice_only.cell=parent_lattice.cell;
+     lattice_only.atom_pos.resize(nbsite);
+     lattice_only.atom_type.resize(nbsite);
+     for (int i=0; i<lattice_only.atom_pos.get_size(); i++) {
+       lattice_only.atom_pos(i) =parent_lattice.atom_pos(i);
+       lattice_only.atom_type(i)=site_type_list(parent_lattice.atom_type(i)).get_size();
+     }
+
+     int max_multi=0;
+     for (int i=0; i<site_type_list.get_size(); i++) {
+       max_multi=MAX(max_multi,site_type_list(i).get_size());
+     }
+     pcorrfunc->init(max_multi);
+
+     pclusters.resize(2);
+     // initialize point clusters;
+     pclusters(0)=new MultiClusterBank(lattice_only,1,spacegroup);
+     int npoint=pclusters(0)->get_cluster_list().get_size();
+     for (int i=0; i<npoint; i++) {
+       (*pclusters(0))++;
+     }
+
+     // initialize 1nn pair clusters;
+     radius_1nn=find_1nn_radius(lattice_only)+zero_tolerance;
+     pclusters(1)=new MultiClusterBank(lattice_only,2,spacegroup);
+     while (pclusters(1)->get_current_length()<radius_1nn) {(*pclusters(1))++;}
+     minimal_nc=1+pclusters(0)->get_current_index()+pclusters(1)->get_current_index();
+
+     // initialize equivalent clusters lists;
+     equiv_cluster.resize(2);
+     for (int i=0; i<pclusters.get_size(); i++) {
+       equiv_cluster(i)=new LinkedList<Array<MultiCluster> >;
+       LinkedListIterator<MultiCluster> c(pclusters(i)->get_cluster_list());
+       for ( ; c; c++) {
+         Array<MultiCluster> *parraycluster=new Array<MultiCluster>;
+         find_equivalent_clusters(parraycluster,*c,spacegroup.cell,spacegroup.point_op,spacegroup.trans);
+         (*equiv_cluster(i)) << parraycluster;
+       }
+     }
+     reset_cluster_choice();
+
+     calc_corr_to_conc(&corr_to_fullconc,parent_lattice,site_type_list,spacegroup,*pcorrfunc);
+     extract_nonredundant(&corr_to_conc,&conc_to_fullconc,&conc_to_fullconc_c, corr_to_fullconc);
+     //     cerr << corr_to_conc << endl;
+     //     cerr << conc_to_fullconc << endl;
+     //     cerr << conc_to_fullconc_c << endl;
+     down_e.resize(corr_to_conc.get_size()(0)+1);
+     zero_array(&down_e);
+     down_e(down_e.get_size()-1)=-1.;
+
+     update_correlations(StructureInfo::anystatus);
+     reset_structure();
+
+}
+
+ClusterExpansion::~ClusterExpansion(void) {
+  for (int i=0; i<pclusters.get_size(); i++) {
+    delete pclusters(i);
+    delete equiv_cluster(i);
+  }
+}
+
+void ClusterExpansion::update_correlations(StructureInfo *str) {
+  // set structure label, if needed;
+  if (strlen(str->label)==0) {
+    while (i_label_list && *i_label_list == cur_label) {
+      i_label_list++;
+      cur_label++;
+    }
+    label_list.add(new int(cur_label),i_label_list);
+    ostrstream tmp;
+    tmp << cur_label << '\0';
+    str->label.set(tmp.str());
+  }
+  // set structure cost, if needed;
+  if (str->cost==0) str->cost=calc_structure_cost(*str,spacegroup.cell,spacegroup.point_op,spacegroup.trans,complexity_exp);
+
+  // creates new lists for larger multiplet if needed;
+  int multiplet_to_add=pclusters.get_size() - str->correlations.get_size();
+  while (multiplet_to_add>0) {
+    str->correlations << new LinkedList<Real>();
+    multiplet_to_add--;
+  }
+
+  // loop through multiplets and add missing correlations;
+  LinkedListIterator<LinkedListReal> corr_list(str->correlations);
+
+  {
+      MPISynchronizer<Real> sync;
+      for (int clus_list=0; clus_list<pclusters.get_size(); clus_list++, corr_list++) {
+	  // for each multiplet, prepare to loop through clusters;
+	  LinkedListIterator<Real> corr(*corr_list);
+	  LinkedListIterator<MultiCluster> clus(pclusters(clus_list)->get_cluster_list());
+	  LinkedListIterator<Array<MultiCluster> > equiv_clus(*equiv_cluster(clus_list));
+	  int idx=0;
+	  // go to the end of the corr. list;
+	  while (corr) {corr++; clus++; equiv_clus++; idx++;}
+	  // and then add the missing corr.;
+	  for ( ; idx<pclusters(clus_list)->get_current_index(); clus++, equiv_clus++, idx++) {
+	      Real *prho=new Real;
+	      if (sync.is_my_job()) {
+		  *prho=calc_correlation(*str,*equiv_clus,spacegroup.cell,*pcorrfunc);
+	      }
+	      (*corr_list) << prho;
+	      sync.sync(prho);
+	  }
+      }
+  }
+
+  // create predictor objects, if needed;
+  if (str->predictor.get_size()==0) {
+    make_plug_in_list(&(str->predictor),predictor_labels);
+  }
+}
+
+void ClusterExpansion::update_correlations(StructureInfo::Status select) {
+  reset_structure();
+  // for each structure that maches the select mask, update correlations.;
+  LinkedListIterator<StructureInfo> str(structures.get_structure_list());
+  for ( ; str; str++) {
+    if (str->status & select) update_correlations(str);
+  }
+}
+
+void ClusterExpansion::init_predictors(void) {
+  LinkedList<EnergyPredictor> l;
+  make_plug_in_list(&l,predictor_labels);
+  LinkedListIterator<EnergyPredictor> i(l);
+  for (; i; i++) {
+    i->static_init(*this);
+  }
+}
+
+void ClusterExpansion::calc_concentration(Array<Real> *pconcentration, const Array<Real> &corr_vector) {
+  int nc=corr_to_conc.get_size()(0);
+  int nr=corr_to_conc.get_size()(1);
+  pconcentration->resize(nc);
+  zero_array(pconcentration);
+  for (int i=0; i<nc; i++) {
+    for (int j=0; j<nr; j++) {
+      (*pconcentration)(i)+=corr_to_conc(i,j)*corr_vector(1+j);
+    }
+  }
+}
+
+void ClusterExpansion::calc_concentration(Array<Array<Real> > *pconcentration, const Array2d<Real> &corr_matrix) {
+  int nc=corr_to_conc.get_size()(0);
+  int nr=corr_to_conc.get_size()(1);
+  int ns=corr_matrix.get_size()(0);
+  pconcentration->resize(ns);
+  for (int s=0; s<ns; s++) {
+    (*pconcentration)(s).resize(nc);
+    for (int i=0; i<nc; i++) {
+      (*pconcentration)(s)(i)=0.;
+      for (int j=0; j<nr; j++) {
+	(*pconcentration)(s)(i)+=corr_to_conc(i,j)*corr_matrix(s,1+j);
+      }
+    }
+  }
+}
+
+void ClusterExpansion::calc_regression_matrices(Array2d<Real> *pcorr_matrix, Array<Real> *penergy,
+        StructureInfo::Status select) {
+  // update all selected structures;
+  update_correlations(select);
+  // first count the number of structures selected and resize relevant arrays;
+  int nb_str=0;
+  LinkedListIterator<StructureInfo> str(structures.get_structure_list());
+  for (; str; str++) {
+    if (str->status & select) nb_str++;
+  }
+  pcorr_matrix->resize(iVector2d(nb_str,nb_clusters));
+  if (penergy) {penergy->resize(nb_str);}
+
+  // loop through structures;
+  int i_str=0;
+  str.init(structures.get_structure_list());
+  for (; str; str++) {
+    if (str->status & select) { //if structure matches mask;
+      if (penergy) {(*penergy)(i_str)=str->energy;} // copy energy;
+      // copy correlations;
+      (*pcorr_matrix)(i_str,0)=1.;
+      int i_corr=1;
+      LinkedListIterator<LinkedListReal> corr_list(str->correlations);
+      for (int clus_list=0; corr_list; corr_list++, clus_list++) {
+        LinkedListIterator<Real> corr(*corr_list);
+        for (int i=0; i<pclusters(clus_list)->get_current_index(); i++) {
+          (*pcorr_matrix)(i_str,i_corr)=*corr;
+          corr++;
+          i_corr++;
+        }
+      }
+      i_str++;
+    }
+  }
+}
+
+void ClusterExpansion::calc_predictor_energy(Array<Real> *penergy, StructureInfo::Status select) {
+  // update all selected structures;
+  update_correlations(select);
+  // first count the number of structures selected and resize relevant arrays;
+  int nb_str=0;
+  LinkedListIterator<StructureInfo> str(structures.get_structure_list());
+  for (; str; str++) {
+    if (str->status & select) nb_str++;
+  }
+  penergy->resize(nb_str);
+
+  // loop through structures;
+  int i_str=0;
+  str.init(structures.get_structure_list());
+  for (; str; str++) {
+    if (str->status & select) { //if structure matches mask;
+      (*penergy)(i_str)=0.;
+      LinkedListIterator<EnergyPredictor> ip(str->predictor); // loop through user-defined predictor;
+      for (; ip; ip++) {
+	(*penergy)(i_str)+=ip->get_energy(*str);
+      }
+      // cout << str->label << " " << (*penergy)(i_str) << endl; // trace info, if needed;
+      i_str++;
+    }
+  }
+}
+
+Real ClusterExpansion::calc_predictor_energy(StructureInfo *str) {
+  update_correlations(str);
+  Real e=0.;
+  LinkedListIterator<EnergyPredictor> ip(str->predictor); // loop through user-defined predictor;
+  for (; ip; ip++) {
+   e+=ip->get_energy(*str);
+  }
+  return e;
+}
+
+void ClusterExpansion::reset_cluster_choice(void) {
+  // reset all cluster generators;
+  for (int i=1; i<pclusters.get_size(); i++) {
+    pclusters(i)->reset();
+  }
+  // include minimum number of pairs (1nn);
+  while ( pclusters(1)->get_current_length()<radius_1nn ) {(*(pclusters(1)))++;}
+
+  // initialize nb of structures in fit;
+  nb_calculated_str=0;
+  LinkedListIterator<StructureInfo> str(structures.get_structure_list());
+  for (; str; str++) {
+    if (str->status==StructureInfo::calculated) nb_calculated_str++;
+  }
+  // init nb of clusters in fit;
+  nb_clusters=1+pclusters(0)->get_current_index()+pclusters(1)->get_current_index();
+  // make sure we have enough corr;
+  update_correlations(StructureInfo::calculated);
+}
+
+void ClusterExpansion::update_equivalent_clusters(void) {
+  // update the lists of clusters equivalent by a space group symmetry operation (to speed up the calculation of the correlations);
+  //  first add new multiplets if needed;
+  if (pclusters.get_size()>equiv_cluster.get_size()) {
+    Array<LinkedList<Array<MultiCluster> > * > tmp;
+    tmp.copy(equiv_cluster);
+    equiv_cluster.resize(pclusters.get_size());
+    int m;
+    for (m=0; m<tmp.get_size(); m++) {
+      equiv_cluster(m)=tmp(m);
+    }
+    for (; m<pclusters.get_size(); m++) {
+      equiv_cluster(m)=new LinkedList<Array<MultiCluster> >;
+    }
+  }
+  // now add the missing equivalent clusters;
+  for (int m=0; m<equiv_cluster.get_size(); m++) {
+    LinkedListIterator<MultiCluster> c(pclusters(m)->get_cluster_list());
+    LinkedListIterator<Array<MultiCluster> > e(*equiv_cluster(m));
+    while (e) {e++; c++;} // go to the end of the list;
+    for (; c; c++) { // loop through clusters;
+      Array<MultiCluster> *pequiv=new Array<MultiCluster>;
+      find_equivalent_clusters(pequiv,*c,spacegroup.cell,spacegroup.point_op,spacegroup.trans);
+      (*equiv_cluster(m)) << pequiv;
+    }
+  }
+}
+
+int ClusterExpansion::find_next_cluster_choice(int colinear) {
+  if (!colinear) {
+    // add new multiplets if needed;
+    if (pclusters(pclusters.get_size()-1)->get_current_index()>0 && pclusters.get_size()<max_multiplet) {
+      Array<MultiClusterBank *> tmp(pclusters);
+      pclusters.resize(tmp.get_size()+1);
+      for (int i=0; i<tmp.get_size(); i++) {
+	pclusters(i)=tmp(i);
+      }
+      pclusters(tmp.get_size())=new MultiClusterBank(*(pclusters(1)),tmp.get_size()+1);
+    }
+    
+    // main algorithm to find next cluster choice;
+    //  A) go to the multiplet with the most points;
+    //  B) add new larger clusters which have the number of point;
+    //     (clusters of the same diameter are simultaneously added);
+    //  C) if the largest cluster is a pair, no more cluster choices exist;
+    //     exit;
+    //  D) if;
+    //      -the diameter of the added clusters is smaller or equal to;
+    //       the one of other clusters with less points;
+    //      -and the total number of clusters is less than the nb of structures;
+    //  E) then exit loop: we have found the next cluster choice;
+    //  F) otherwise, get rid of all clusters with that number of points;
+    //  G) repeat the process with a clusters having one less point;
+    int c=0;
+    // A;
+    while (c<pclusters.get_size()-1 && pclusters(c)->get_current_index()>0) {c++;}
+    // B;
+    while (1) {
+      Real cur_len=pclusters(c)->get_current_length();
+      while (pclusters(c)->get_current_length()<cur_len+zero_tolerance) {
+	(*pclusters(c))++;
+	nb_clusters++;
+      }
+      // C;
+      if (c==1) break;
+      // D;
+      if (nb_clusters < nb_calculated_str &&
+	  pclusters(c)->get_previous_length() < pclusters(c-1)->get_previous_length()+zero_tolerance) break; // E;
+      // F;
+      nb_clusters-=pclusters(c)->get_current_index();
+      pclusters(c)->reset();
+      // G;
+      c--;
+    }
+  }
+  else {
+    int c=0;
+    while (c<pclusters.get_size() && pclusters(c)->get_current_index()>0) {c++;}
+    c--;
+    //    cerr << c << endl;
+    if (c<=1) {return 0;}
+    nb_clusters-=pclusters(c)->get_current_index();
+    pclusters(c)->reset();
+    while (1) {
+      c--;
+      //      cerr << c << endl;
+      if (c<1) {return 0;}
+      Real cur_len=pclusters(c)->get_current_length();
+      while (pclusters(c)->get_current_length()<cur_len+zero_tolerance) {
+	(*pclusters(c))++;
+	nb_clusters++;
+      }
+      if (nb_clusters < nb_calculated_str &&
+	  (pclusters(c)->get_previous_length() < pclusters(c-1)->get_previous_length()+zero_tolerance || c==1) ) break;
+      nb_clusters-=pclusters(c)->get_current_index();
+      pclusters(c)->reset();
+    }
+  }
+
+  // update the lists of clusters equivalent under space group symmetry operation;
+  update_equivalent_clusters();
+  // make sure that the corresponding corr. have been calculated;
+  update_correlations(StructureInfo::calculated);
+  // are there any other cluster choices to try?;
+  return (nb_clusters < nb_calculated_str);
+}
+
+void ClusterExpansion::set_cluster_choice(const Array<int> &choice) {
+  // add new multiplets if needed;
+  if (pclusters.get_size()<choice.get_size()) {
+    Array<MultiClusterBank *> tmp(pclusters);
+    pclusters.resize(choice.get_size());
+    int m;
+    for (m=0; m<tmp.get_size(); m++) {
+      pclusters(m)=tmp(m);
+    }
+    for (; m<choice.get_size(); m++) {
+      pclusters(m)=new MultiClusterBank(*(pclusters(1)),m+1);
+    }
+  }
+
+  nb_clusters=1+pclusters(0)->get_current_index(); // count empty and point;
+  // advance the index of cluster generator i to choice(i);
+  int i;
+  for (i=1; i<choice.get_size(); i++) {
+    pclusters(i)->reset();
+    while (pclusters(i)->get_current_index()<choice(i)) (*pclusters(i))++;
+    nb_clusters+=pclusters(i)->get_current_index(); // keep count of clusters;
+  }
+  // reset any other multiplet not given in array choice;
+  for (; i<pclusters.get_size(); i++) {
+    pclusters(i)->reset();
+  }
+  update_equivalent_clusters();
+}
+
+void ClusterExpansion::get_cluster_choice(Array<int> *pchoice) {
+  pchoice->resize(pclusters.get_size());
+  for (int i=0; i<pchoice->get_size(); i++) {
+    (*pchoice)(i)=pclusters(i)->get_current_index();
+  }
+}
+
+void ClusterExpansion::find_best_cluster_choice(CEFitInfo *pfitinfo) {
+  reset_cluster_choice(); // select minimal cluster expansion;
+
+  // setup correlation matrix, and energy and concentration vectors;
+  Array2d<Real> corr_matrix;
+  Array<Real> energy;
+  Array<Real> predictor_energy;
+  Array<Real> ce_energy;
+  Array<Array<Real> > concentration;
+  calc_regression_matrices(&corr_matrix,&energy);
+  if (corr_matrix.get_size()(0)<corr_matrix.get_size()(1)) { // enough structures?;
+    if (pfitinfo) {pfitinfo->status=CEFitInfo::fit_impossible;}
+    return;
+  }
+  if (pfitinfo) {pfitinfo->status=CEFitInfo::fit_ok;}
+  calc_concentration(&concentration,corr_matrix);
+  init_predictors();
+  // find ground states;
+  LinkedList<PolytopeFace> hull;
+  Array<Array<Real> > conc_e;
+  paste_col_vector(&conc_e,concentration,energy);
+  if (!ignore_gs) {calc_convex_hull(&hull, conc_e, down_e);}
+  clip_hull(&hull,conc_e,conc_range);
+  // init weights (to 1) unless user-specified weights.in file exists;
+  Array<Real> weight1;
+  if (MyMPIobj.is_root()) {
+    ifstream file("weights.in");
+    if (file) {
+      cerr << "weights.in file detected, reading user-specified weights." << endl;
+      LinkedList<Real> wlist;
+      while (file) {
+	Real w=MAXFLOAT;
+	file >> w;
+	if (w==MAXFLOAT) break;
+	wlist << new Real(w);
+      }
+      LinkedList_to_Array(&weight1,wlist);
+    }
+    else {
+      weight1.resize(concentration.get_size());
+      one_array(&weight1);
+    }
+  }
+  MyMPI_BcastStream(&weight1);
+  weight=weight1;
+  Array<int> best_choice; // to remember best choice;
+  Array<Real> best_eci_mult; // to remember best eci (times multiplicity);
+  Array<int> best_choice_noweight; // if weighting fails, save the best noweight solution;
+  Array<Real> best_eci_mult_noweight; // 
+  // if a user specified choice has been given;
+  if (MyMPIobj.is_root()) {
+    ifstream cluster_choice_file("nbclusters.in");
+    if (cluster_choice_file) {
+      LinkedList<int> cluster_choice;
+      cluster_choice << new int(pclusters(0)->get_current_index());
+      if (MyMPIobj.is_root()) cerr << "nbclusters.in file detected, using user-specified cluster choice" << endl;
+      while (skip_delim(cluster_choice_file)) {
+         int nc;
+         cluster_choice_file >> nc;
+         cluster_choice << new int(nc);
+      }
+      LinkedList_to_Array(&best_choice,cluster_choice);
+    }
+  }
+  MyMPI_BcastStream(&best_choice);
+
+  if (best_choice.get_size()>0) { // if user-specified cluster choice;
+    calc_predictor_energy(&predictor_energy);
+  }
+  else { // if automatically determined cluster choice;
+    while (1) { // repeat until ground states ok;
+      reset_cluster_choice(); // select minimal cluster expansion;
+      int best_gs_ok=0;
+      Real best_cv=MAXFLOAT;
+      int colinear;
+      do { // loop through cluster choices;
+	//if you want to print out trace information;
+	for (int i=0; i<pclusters.get_size(); i++) {
+	  if (MyMPIobj.is_root()) cerr << pclusters(i)->get_current_index() << " ";
+	}
+	
+	// calc cross-validation score;
+	calc_regression_matrices(&corr_matrix,&energy);
+	calc_predictor_energy(&predictor_energy);
+	diff(&ce_energy,energy,predictor_energy);
+	Real cv=calc_cv(corr_matrix,ce_energy,weight,1);
+	// do regression and add back the predictor energy;
+	Array<Real> cur_eci_mult;
+	Array<Real> fitted_energy;
+	calc_ols(&cur_eci_mult,corr_matrix,ce_energy,weight,1);
+	product(&fitted_energy,corr_matrix,cur_eci_mult);
+	sum(&fitted_energy,fitted_energy,predictor_energy);
+	// check for qualitatively wrong ground states;
+	Array<int> problems;
+	paste_col_vector(&conc_e,conc_e,fitted_energy);
+	update_normals(&hull,conc_e);
+	int gs_ok=!flag_outside_hull(&problems, &hull, conc_e,0);
+	// save best choice so far;
+	if (MyMPIobj.is_root()) cerr << gs_ok << " " << cv/(Real)(lattice_only.atom_pos.get_size()) << endl;
+	if ((gs_ok>best_gs_ok && cv!=MAXFLOAT) || (gs_ok==best_gs_ok && cv<best_cv) || best_choice.get_size()==0) {
+	  best_gs_ok=gs_ok;
+	  best_eci_mult=cur_eci_mult;
+	  best_cv=cv;
+	  get_cluster_choice(&best_choice);
+	}
+	if (cv==MAXFLOAT) {
+	  Array<int> cur_choice;
+	  get_cluster_choice(&cur_choice);
+	  int i=2;
+	  for ( ; i<cur_choice.get_size(); i++) {
+	    if (cur_choice(i)!=0) break;
+	  }
+	  if (i==cur_choice.get_size()) break;
+	}
+	colinear=(cv==MAXFLOAT);
+      } while (find_next_cluster_choice(colinear));
+      if (best_choice_noweight.get_size()==0) {
+	best_choice_noweight=best_choice;
+	best_eci_mult_noweight=best_eci_mult;
+      }
+      if (best_choice.get_size()==0) {
+	if (pfitinfo) {pfitinfo->status=CEFitInfo::fit_impossible;}
+	return;
+      }
+      // do regression and predict energies with best choice found;
+      set_cluster_choice(best_choice);
+      calc_regression_matrices(&corr_matrix,NULL);
+      Array<Real> fitted_energy;
+      product(&fitted_energy,corr_matrix,best_eci_mult);
+      sum(&fitted_energy,fitted_energy,predictor_energy);
+      // check for qualitatively wrong ground states;
+      Array<int> problems;
+      paste_col_vector(&conc_e,conc_e,fitted_energy);
+      update_normals(&hull,conc_e);
+      if (!flag_outside_hull(&problems, &hull, conc_e,1)) break; // no problems: exit loop;
+      //cerr << "GS problems" << endl;
+      // increase the weights of all structures that cause problem;
+      Real max_weight=0.;
+      for (int i=0; i<problems.get_size(); i++) {
+	if (problems(i)) weight(i)=weight(i)+1.;
+	if (weight(i)>max_weight) max_weight=weight(i);
+      }
+      if (max_weight>=16.) { // give up after too many retries;
+	weight=weight1; // reset weights to one;
+	best_choice=best_choice_noweight;
+	best_eci_mult=best_eci_mult_noweight;
+	if (pfitinfo) {pfitinfo->status = CEFitInfo::gs_problem;}
+	break;
+      }
+    }
+  }
+  set_cluster_choice(best_choice); // save best choice into ClusterExpansion object;
+  eci_mult=best_eci_mult; // along with best eci;
+  
+  // save all the information in a CEFitInfo object; 
+  if (pfitinfo) {
+    Real volume=(Real)(lattice_only.atom_pos.get_size());
+    calc_regression_matrices(&corr_matrix,&energy);
+
+    // create array of pointers to structures included in the fit;
+    pfitinfo->pstr.resize(energy.get_size());
+    LinkedListIterator<StructureInfo> s(structures.get_structure_list());
+    for (int i=0; i<pfitinfo->pstr.get_size(); s++) {
+      if (s->status==StructureInfo::calculated) {
+        pfitinfo->pstr(i)=s;
+        i++;
+      }
+    }
+    // find (or read in) the energy of the end members;
+    pfitinfo->pure_energy.resize(0);
+    if (MyMPIobj.is_root()) {
+      ifstream pure_file("ref_energy.in");
+      if (pure_file) {
+        pfitinfo->pure_energy.resize(atom_label.get_size());
+        for (int i=0; i<atom_label.get_size(); i++) {
+          pure_file >> pfitinfo->pure_energy(i);
+          pfitinfo->pure_energy(i)*=volume;
+        }
+      }
+    }
+    MyMPI_BcastStream(&(pfitinfo->pure_energy));
+    // consider formation energies;
+    Array<Array<Real> > full_conc(concentration.get_size());
+    for (int i=0; i<concentration.get_size(); i++) {
+      product(&(full_conc(i)),conc_to_fullconc,concentration(i));
+      sum(&(full_conc(i)),full_conc(i),conc_to_fullconc_c);
+    }
+    calc_formation(&energy,&(pfitinfo->pure_energy),full_conc,energy);
+    diff(&ce_energy,energy,predictor_energy);
+    // copy concentration, energy, weight, list of true ground states;
+    pfitinfo->concentration=full_conc;
+    pfitinfo->energy=energy;
+    pfitinfo->weight=weight;
+    LinkedList<int> true_gs;
+    LinkedListIterator<PolytopeFace> i_face(hull);
+    for (; i_face; i_face++) {
+      for (int i=0; i<i_face->pts.get_size(); i++) {
+        add_unique(&true_gs,i_face->pts(i),TrivEqual<int>());
+      }
+    }
+    LinkedList_to_Array(&(pfitinfo->gs_list),true_gs);
+    // volume of the largest generated structure;
+    pfitinfo->max_volume=structures.get_max_volume();
+
+    // eci (will be divided by multiplicity below);
+    calc_ols(&(pfitinfo->eci), corr_matrix,ce_energy,weight,1);
+    // predicted energies;
+    product(&(pfitinfo->fitted_energy), corr_matrix,pfitinfo->eci);
+    sum(&(pfitinfo->fitted_energy), pfitinfo->fitted_energy,predictor_energy);
+
+    // cv score;
+    pfitinfo->cv=calc_cv(corr_matrix,ce_energy,empty_rArray,1)/volume;
+
+    // done with fitting, we can express energies per active atom;
+    for (int i=0; i<pfitinfo->energy.get_size(); i++) {
+      pfitinfo->energy(i)/=volume;
+      pfitinfo->fitted_energy(i)/=volume;
+    }
+    for (int i=0; i<pfitinfo->pure_energy.get_size(); i++) {
+      pfitinfo->pure_energy(i)/=volume;
+    }
+    if (MyMPIobj.is_root()) {
+      // write out reference energies of pure end members
+      ofstream pure_file("ref_energy.out");
+      for (int i=0; i<pfitinfo->pure_energy.get_size(); i++) {
+        pure_file << pfitinfo->pure_energy(i) << endl;
+      }
+    }
+
+    // look for predicted ground states among all generated structures;
+    // of unknown energies;
+    {
+      // construct ground state line by joining the fitted energies of the
+      // true ground states;
+	paste_col_vector(&conc_e,conc_e,pfitinfo->fitted_energy);
+	update_normals(&hull,conc_e);
+      
+      // predict energies of all generated structures of unknown energy;
+      Array2d<Real> all_corr;
+      Array<Real> all_fitted_energy;
+      Array<Real> all_predictor_energy;
+      
+      calc_regression_matrices(&all_corr,NULL, (StructureInfo::Status) (StructureInfo::unknown | StructureInfo::busy | StructureInfo::error));
+      calc_predictor_energy(&all_predictor_energy, (StructureInfo::Status) (StructureInfo::unknown | StructureInfo::busy | StructureInfo::error));
+      product(&all_fitted_energy, all_corr,pfitinfo->eci);
+      sum(&all_fitted_energy, all_fitted_energy,all_predictor_energy);
+      product(&all_fitted_energy, all_fitted_energy,1./volume);
+      // find concentration of all generated structures;
+      Array<Array<Real> > all_concentration;
+      Array<Array<Real> > all_conc_e;
+      calc_concentration(&all_concentration,all_corr);
+      paste_col_vector(&all_conc_e,all_concentration,all_fitted_energy);
+      // check for structures breaking the hull;
+      Array<int> problem;
+      if (flag_outside_hull(&problem, &hull, all_conc_e,0)) {
+        pfitinfo->status = (CEFitInfo::Status)(pfitinfo->status | CEFitInfo::new_gs);
+      }
+      transfer_list(&(pfitinfo->hull),&hull);
+      pfitinfo->corr_to_fullconc=corr_to_fullconc;
+      pfitinfo->corr_to_conc=corr_to_conc;
+      pfitinfo->conc_to_fullconc=conc_to_fullconc;
+      pfitinfo->conc_to_fullconc_c=conc_to_fullconc_c;
+      // output all conc. and energy of all generated structures of unknown energy;
+      if (MyMPIobj.is_root()) {
+        LinkedListIterator<StructureInfo> s(structures.get_structure_list());
+        ofstream allstr("predstr.out");
+	  allstr.setf(ios::fixed);
+	  allstr.precision(6);
+        for (int i=0; i<all_fitted_energy.get_size(); i++) {
+	    while (!(s->status & (StructureInfo::Status) (StructureInfo::unknown | StructureInfo::busy | StructureInfo::error))) {s++;}
+	    const char *slabel=s->label;
+          Array<Real> cur_conc;
+          product(&cur_conc,conc_to_fullconc,all_concentration(i));
+          sum(&cur_conc,cur_conc,conc_to_fullconc_c);
+          for (int j=0; j<cur_conc.get_size(); j++) {
+            allstr << cur_conc(j) << " ";
+          }
+          allstr << all_fitted_energy(i) << " " 
+		 << (s->status & StructureInfo::unknown ? "?" : slabel) << " " 
+		 << (s->status & StructureInfo::busy    ? "b" : "") 
+		 << (s->status & StructureInfo::error   ? "e" : "") 
+		 << (s->status & StructureInfo::unknown ? "u" : "") 
+		 << (problem(i) ? "g" : "") 
+		 << endl;
+          s++;
+        }
+      }
+    }
+    // save clusters and their multiplicity;
+    pfitinfo->cluster.resize(nb_clusters);
+    pfitinfo->multiplicity.resize(nb_clusters);
+    pfitinfo->multiplicity(0)=1.;
+    pfitinfo->cluster(0)=MultiCluster(0);
+    int c=1;
+    for (int m=0; m<best_choice.get_size(); m++) {
+      pclusters(m)->reset();
+      for (int i=0; i<best_choice(m); i++, (*pclusters(m))++, c++) {
+        pfitinfo->cluster(c)=(*pclusters(m));
+        pfitinfo->multiplicity(c)=(Real)calc_multiplicity(pfitinfo->cluster(c),parent_lattice.cell,spacegroup.point_op,spacegroup.trans);
+        pfitinfo->eci(c)/=pfitinfo->multiplicity(c);
+      }
+    }
+  }
+}
+
+void ClusterExpansion::make_correlation_array(Array<Real> *array_corr, const LinkedList<LinkedListReal> &list_corr) {
+  array_corr->resize(nb_clusters);
+  (*array_corr)(0)=1.;
+  int dest=1;
+  // loop through each multiplet
+  LinkedListIterator<LinkedListReal> lc(list_corr);
+  for (int i=0; i<pclusters.get_size(); i++, lc++) {
+    // loop through each cluster;
+    LinkedListIterator<Real> src(*lc);
+    for (int c=0; c<pclusters(i)->get_current_index(); c++, dest++, src++) {
+      (*array_corr)(dest)=*src;
+    }
+  }
+}
+
+void ClusterExpansion::reset_structure(void) {
+  LinkedListIterator<int> i(label_list);
+  while (i) delete label_list.detach(i);
+  LinkedListIterator<StructureInfo> j(structures.get_structure_list());
+  for ( ; j; j++) {
+    int index=-1;
+    istrstream tmp((const char *)(j->label));
+    tmp >> index;
+    if (index!=-1) {
+      LinkedListIterator<int> i(label_list);
+      for ( ; i; i++) {
+	if (*i>index) break;
+      }
+      label_list.add(new int(index),i);
+    }
+  }
+  i_label_list.init(label_list);
+  cur_label=0;
+  structures.reset();
+  update_correlations(&(structures.get_current_structure()));
+}
+
+void ClusterExpansion::find_next_structure(void) {
+  structures++;
+  update_correlations(&(structures.get_current_structure()));
+}
+
+void ClusterExpansion::set_concentration_range(const LinkedList<LinearInequality> &_conc_range, int _ignore_gs) {
+  LinkedListIterator<LinearInequality> i(_conc_range);
+  for (; i; i++) {
+    LinearInequality *pineq=new LinearInequality;
+    pineq->c=i->c-inner_product(conc_to_fullconc_c,i->v);
+    Array<Real> tmp;
+    inner_product(&tmp,conc_to_fullconc,i->v);
+    pineq->v.resize(tmp.get_size()+1);
+    for (int j=0; j<tmp.get_size(); j++) {
+      pineq->v(j)=tmp(j);
+    }
+    pineq->v(tmp.get_size())=0.;
+    conc_range << pineq;
+  }
+  ignore_gs=_ignore_gs;
+}
+
+void ClusterExpansion::set_predictor_labels(const char *labels) {
+  predictor_labels=labels;
+  update_correlations(StructureInfo::anystatus);
+}
+
+Real get_hull_energy(const LinkedList<PolytopeFace> &hull, const Array<Real> &conc) {
+  Real maxa=-MAXFLOAT;
+  LinkedListIterator<PolytopeFace> i(hull);
+  for (; i; i++) {
+    Real a=-i->c;
+    for (int j=0; j<conc.get_size(); j++) {
+      a+=i->up(j)*conc(j);
+    }
+    a/=-i->up(conc.get_size());
+    maxa=MAX(maxa,a);
+  }
+  return maxa;
+}
+
+StructureInfo * ClusterExpansion::find_best_structure(void) {
+  // do the fit;
+  Array2d<Real> raw_corr,corr;
+  Array<Real> energy;
+  Array<Real> ce_energy;
+  Array<Real> predictor_energy;
+  Array<Real> eci;
+  Array<Real> fitted_energy;
+  calc_regression_matrices(&raw_corr,&energy);
+  calc_predictor_energy(&predictor_energy);
+  diff(&ce_energy,energy,predictor_energy);
+  Array<int> cols;
+  list_nonredundant_columns(&cols,raw_corr);
+  extract_columns(&corr,raw_corr,cols);
+
+  if (corr.get_size()(1)<minimal_nc || corr.get_size()(0)<corr.get_size()(1)) return NULL;
+  if (weight.get_size()!=energy.get_size()) {
+    weight.resize(energy.get_size());
+    one_array(&weight);
+  }
+  
+  calc_ols(&eci, corr,ce_energy,weight);
+  product(&fitted_energy, corr,eci);
+  sum(&fitted_energy, fitted_energy, predictor_energy);
+
+  // find ground state line;
+  Array<Array<Real> > concentration;
+  calc_concentration(&concentration,raw_corr);
+  LinkedList<PolytopeFace> hull;
+  Array<Array<Real> > conc_e;
+  paste_col_vector(&conc_e,concentration,energy);
+  if (!ignore_gs) {calc_convex_hull(&hull, conc_e, down_e);}
+  clip_hull(&hull,conc_e,conc_range);
+  paste_col_vector(&conc_e,conc_e,fitted_energy);
+  update_normals(&hull,conc_e);
+
+  // predict all unknown energies;
+  Array2d<Real> raw_un_corr,un_corr;
+  Array<Real> un_fitted_energy;
+  Array<Real> un_predictor_energy;
+  calc_regression_matrices(&raw_un_corr,NULL, StructureInfo::unknown);
+  calc_predictor_energy(&un_predictor_energy, StructureInfo::unknown);
+  extract_columns(&un_corr,raw_un_corr,cols);
+
+  product(&un_fitted_energy, un_corr,eci);
+  sum(&un_fitted_energy, un_fitted_energy,un_predictor_energy);
+  // and concentrations;
+  Array<Array<Real> > un_concentration;
+  calc_concentration(&un_concentration,raw_un_corr);
+
+  // are there ground state problems?;
+  Array<Array<Real> > un_conc_e;
+  paste_col_vector(&un_conc_e,un_concentration,un_fitted_energy);
+  Array<int> problem; // will contain 1's for structures which break the hull;
+  if (flag_outside_hull(&problem, &hull, un_conc_e,0)) {
+    // if there are new predicted ground state, look among them for the structure that give the greatest var reduction;
+    Array2d<Real> rhorho;
+    // treat all structures as equally important;
+    set_identity(&rhorho,corr.get_size()(1));
+
+    LinkedList<PolytopeFace> new_gs;
+    Array<Array<Real> > new_gs_conc_e;
+    paste_col_vector(&new_gs_conc_e,un_concentration,un_fitted_energy);
+    calc_convex_hull(&new_gs, new_gs_conc_e, down_e);
+    clip_hull(&new_gs,new_gs_conc_e,conc_range);
+    LinkedListIterator<PolytopeFace> i_new_gs(new_gs);
+    for (; i_new_gs; i_new_gs++) {
+      for (int i=0; i<i_new_gs->pts.get_size(); i++) {
+        problem(i_new_gs->pts(i))|=2; // structures that break the hull and are potential new ground states will be labelled 3;
+      }
+    }
+
+    // compute the matrices that enter the expression
+    // of the covariance matrix of the ECI;
+    Array2d<Real> w_x,ww_x;
+    product_diag(&w_x, weight,corr);
+    product_diag(&ww_x, weight,w_x);
+    Array2d<Real> xw2x,xw4x;
+    inner_product(&xw2x, w_x,w_x);
+    inner_product(&xw4x, ww_x,ww_x);
+    Array2d<Real> xw2xi;
+    invert_matrix(&xw2xi, xw2x);
+    // compute variance before adding a new structure;
+    Real var_before; 
+    {
+      Array2d<Real> tmp,var_eci;
+      product(&tmp, xw4x,xw2xi);
+      product(&var_eci, xw2xi,tmp);
+      product(&tmp, var_eci, rhorho);
+      var_before=trace(tmp);
+    }
+
+    // save best structure;
+    StructureInfo *p_best_str=NULL;
+    Real max_benefit=0.; // benefit is variance reduction over computational cost;
+    reset_structure();
+    // loop over predicted ground states whose true energy is unknown;
+    for (int istr=0; istr<problem.get_size(); istr++) {
+      while (structures.get_current_structure().status != StructureInfo::unknown) {find_next_structure();}
+      if (problem(istr)==3) { // if new structure breaks the hull and is a potential new ground state;
+        // calculate variance after the current structure has been added to the fit;
+        Real var;
+        {
+          Array<Real> raw_cur_rho,cur_rho;
+          make_correlation_array(&raw_cur_rho, structures.get_current_structure().correlations);
+          extract_elements(&cur_rho,raw_cur_rho,cols);
+          Array2d<Real> cur_rhorho;
+          outer_product(&cur_rhorho, cur_rho,cur_rho);
+          Array2d<Real> cur_xw2x,cur_xw2xi,cur_xw4x;
+          sum(&cur_xw2x, xw2x,cur_rhorho);
+          sum(&cur_xw4x, xw4x,cur_rhorho);
+          invert_matrix(&cur_xw2xi, cur_xw2x);
+          Array2d<Real> tmp,var_eci;
+          product(&tmp, cur_xw4x,cur_xw2xi);
+          product(&var_eci, cur_xw2xi,tmp);
+          product(&tmp, var_eci, rhorho);
+          var=trace(tmp);
+        }
+        // calculate benefit of adding structure;
+        Real benefit=(var_before-var)/structures.get_current_structure().cost;
+        // save structure if it is the best so far;
+        if (benefit>max_benefit) {
+          max_benefit=benefit;
+          p_best_str=&structures.get_current_structure();
+        }
+      }
+      if (istr<problem.get_size()-1) find_next_structure();
+    } // loop to next structure;
+    return p_best_str;
+  }
+  else {
+    // no ground state problems: look among all unknown structures for the most variance-reducing one;
+    Array2d<Real> rhorho;
+     // treat all structures as equally important;
+    set_identity(&rhorho,corr.get_size()(1));
+
+    // compute the matrices that enter the expression
+    // of the covariance matrix of the ECI;
+    Array2d<Real> w_x,ww_x;
+    product_diag(&w_x, weight,corr);
+    product_diag(&ww_x, weight,w_x);
+    Array2d<Real> xw2x,xw4x;
+    inner_product(&xw2x, w_x,w_x);
+    inner_product(&xw4x, ww_x,ww_x);
+    Array2d<Real> xw2xi;
+    invert_matrix(&xw2xi, xw2x);
+    
+    // compute best possible correlation to add;
+    Array<Real> best_dir(corr.get_size()(1));
+    {
+      // best_dir is the eigenvector associated with the smallest eigenvalue of xw2x;
+      // find by iterating u=inverse(xw2x)*v; v=u/|u|;
+      zero_array(&best_dir); 
+      best_dir(best_dir.get_size()-1)=1.; // initial guess;
+      Array<Real> old_dir;
+      Array<Real> d_dir;
+      do { // iterate;
+        old_dir.copy(best_dir);
+        Array<Real> tmp;
+        product(&tmp, xw2xi,best_dir);
+        product(&best_dir, tmp, 1./sqrt(inner_product(tmp,tmp)));
+        diff(&d_dir ,best_dir,old_dir);
+      } while (inner_product(d_dir,d_dir)>1e-4); // until tolerance met;
+      // normalize so that largest correlation has modulus 1;
+      Real m=MAX(fabs(max(best_dir)),fabs(min(best_dir)));
+      product(&best_dir,best_dir,1./m);
+    }
+    
+    // compute variance before adding a new structure;
+    Real var_before; 
+    {
+      Array2d<Real> tmp,var_eci;
+      product(&tmp, xw4x,xw2xi);
+      product(&var_eci, xw2xi,tmp);
+      product(&tmp, var_eci, rhorho);
+      var_before=trace(tmp);
+    }
+    
+    // compute variance after the best possible correlation has been added;
+    Real var;
+    {
+      Array2d<Real> cur_rhorho;
+      outer_product(&cur_rhorho, best_dir, best_dir);
+      Array2d<Real> cur_xw2x,cur_xw2xi,cur_xw4x;
+      sum(&cur_xw2x, xw2x,cur_rhorho);
+      sum(&cur_xw4x, xw4x,cur_rhorho);
+      invert_matrix(&cur_xw2xi, cur_xw2x);
+      Array2d<Real> tmp,var_eci;
+      product(&tmp, cur_xw4x,cur_xw2xi);
+      product(&var_eci, cur_xw2xi,tmp);
+      product(&tmp, var_eci, rhorho);
+      var=trace(tmp);
+    }
+    
+    // now we have the maximum possible variance reduction due to adding a structure;
+    Real max_possible_dvar=var_before-var;
+    
+    // save best structure;
+    StructureInfo *p_best_str=NULL;
+    Real max_benefit=0.; // benefit is variance reduction over computational cost;
+    reset_structure();
+    // loop over unknown structures;
+    while (1) {
+      if (structures.get_current_structure().status==StructureInfo::unknown) {
+        // stop search when current computational cost is so high that even if;
+        // the maximum variance reduction is achieved the benefits are lower;
+        // than what we already have;
+        if (max_possible_dvar/structures.get_current_structure().cost < max_benefit || structures.get_current_structure().atom_pos.get_size()>user_max_vol) break;
+        // calculate variance after the current structure has been added to the fit;
+        Real var;
+        Array<Real> cur_concentration;
+	Real cur_energy;
+        {
+          Array<Real> raw_cur_rho,cur_rho;
+          make_correlation_array(&raw_cur_rho, structures.get_current_structure().correlations);
+          calc_concentration(&cur_concentration,raw_cur_rho);
+          extract_elements(&cur_rho,raw_cur_rho,cols);
+          cur_energy=inner_product(cur_rho,eci)+calc_predictor_energy(&(structures.get_current_structure()));
+          Array2d<Real> cur_rhorho;
+          outer_product(&cur_rhorho, cur_rho,cur_rho);
+          Array2d<Real> cur_xw2x,cur_xw2xi,cur_xw4x;
+          sum(&cur_xw2x, xw2x,cur_rhorho);
+          sum(&cur_xw4x, xw4x,cur_rhorho);
+          invert_matrix(&cur_xw2xi, cur_xw2x);
+          Array2d<Real> tmp,var_eci;
+          product(&tmp, cur_xw4x,cur_xw2xi);
+          product(&var_eci, cur_xw2xi,tmp);
+          product(&tmp, var_eci, rhorho);
+          var=trace(tmp);
+        }
+        // calculate benefit of adding structure;
+        Real benefit=(var_before-var)/structures.get_current_structure().cost;
+        // save structure if it is the best so far;
+        if (benefit>max_benefit) {
+	  if (is_point_in_hull(cur_concentration,conc_range)) {
+          if (cur_energy<=get_hull_energy(hull,cur_concentration)+high_energy) {
+	      max_benefit=benefit;
+	      p_best_str=&structures.get_current_structure();
+          }
+	  }
+        }
+      }
+      find_next_structure();
+    } // loop to next structure;
+    return p_best_str;
+  }
+}
+
+StructureInfo * ClusterExpansion::find_initial_structures(void) {
+  // find the space spanned by the correlations of existing structures;
+  // basis contains the result;
+  reset_cluster_choice();
+  update_correlations(StructureInfo::anystatus);
+  LinkedListIterator<StructureInfo> i(structures.get_structure_list());
+  Array<ArrayReal> basis;
+  int nb_in_basis=0;
+  for (;i; i++) {
+    if (i->status & (StructureInfo::calculated | StructureInfo::busy)) {
+      Array<Real> cur_corr;
+      make_correlation_array(&cur_corr,i->correlations);
+      build_basis(&basis,&nb_in_basis,cur_corr);
+    }
+  }
+  // if there are enough structures to fit the minimal cluster expansion, quit;
+  if (nb_in_basis==nb_clusters) return NULL;
+
+  // loop through unknown structures in search of a non-coplanar correlation;
+  reset_structure();
+  while (1) {
+    if (structures.get_current_structure().status==StructureInfo::unknown) {
+      Array<Real> cur_corr;
+      make_correlation_array(&cur_corr,structures.get_current_structure().correlations);
+      Array<Real> c;
+      calc_concentration(&c,cur_corr);
+      if (is_point_in_hull(c,conc_range)) {
+        if (build_basis(&basis,&nb_in_basis,cur_corr)) break;
+      }
+    }
+    find_next_structure();
+  }
+  return &(structures.get_current_structure());
+}
+
+StructureInfo * ClusterExpansion::find_first_unknown_structure(void) {
+  reset_structure();
+  while (1) {
+    while (structures.get_current_structure().status!=StructureInfo::unknown) {
+      find_next_structure();
+    }
+    Array<Real> cur_corr;
+    make_correlation_array(&cur_corr,structures.get_current_structure().correlations);
+    Array<Real> c;
+    calc_concentration(&c,cur_corr);
+    if (is_point_in_hull(c,conc_range)) break;
+    find_next_structure();
+  }
+  return &(structures.get_current_structure());
+}
diff --git a/src/mrefine.hh b/src/mrefine.hh
new file mode 100644
index 0000000..497b715
--- /dev/null
+++ b/src/mrefine.hh
@@ -0,0 +1,226 @@
+#ifndef _RAFFINE_H_
+#define _RAFFINE_H_
+
+#include "clus_str.h"
+#include "linalg.h"
+#include "chull.h"
+#include "lstsqr.h"
+#include "plugin.h"
+
+typedef LinkedList<Real> LinkedListReal;
+
+class StructureInfo;
+class ClusterExpansion;
+
+class EnergyPredictor {
+ public:
+  EnergyPredictor(void) {}
+  virtual void static_init(const ClusterExpansion &ce) {}
+  virtual Real get_energy(const StructureInfo &str) {return 0.;}
+};
+
+class StructureInfo: public Structure {
+ public:
+  enum Status {unknown=1,calculated=2,busy=4,error=8,anystatus=15};
+  Real energy;
+  Status status;
+  Real cost;
+  AutoString label;
+  LinkedList<EnergyPredictor> predictor;
+  LinkedList<LinkedListReal> correlations;
+  StructureInfo(void): Structure(),
+    label(), correlations(), predictor()
+    {
+      energy=0;
+      status=unknown;
+      cost=0.;
+    }
+  StructureInfo(const Structure &str): Structure(str),
+    label(), correlations(), predictor()
+    {
+      energy=0;
+      status=unknown;
+      cost=0.;
+    }
+};
+
+Real calc_structure_cost(const Structure &str, const rMatrix3d &cell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans, Real complexity_exp);
+
+// Describes the status of a cluster expansion fit;
+class CEFitInfo {
+ public:
+  enum Status {fit_ok=0, fit_impossible=1, gs_problem=2, new_gs=4};
+  // Respectively means:
+  //  no problem;
+  //  no enough data to fit;
+  //  predicted ground states do not agree with currently known ground states;
+  //  new ground states (whose exact energy is not known yet) have been predicted;
+  Status status;
+  Array<StructureInfo *> pstr; // Pointers to structures included in the fit;
+  Array<Real> pure_energy; // Energies of the end members (e.g. pure elements);
+  Array<Array<Real> > concentration; // Concentrations     \;
+  Array<Real> fitted_energy; // Predicted energies | of the str used in the fit;
+  Array<Real> energy;        // True energies      /;
+
+  Array<Real> weight; // weights needed to get the right GS line;
+  Real cv;            // crossvalidation score (when weights turned off);
+  Array<int> gs_list; // indices (into any of the 4 previous arrays) of the true ground states
+  LinkedList<PolytopeFace> hull;
+  Array2d<Real> corr_to_fullconc; // converts correlation to redundant concentration;
+  Array2d<Real> corr_to_conc; // converts correlation to non redundant concentration;
+  Array2d<Real> conc_to_fullconc; // converts nonredundant concentration to full redundant concentration;
+  Array<Real> conc_to_fullconc_c; // constant terms of previous matrix;
+  int max_volume; // largest volume considered when looking for new ground states;
+  Array<MultiCluster> cluster; // clusters used in the optimal fit;
+  Array<Real> multiplicity; // corresponding multiplicities;
+  Array<Real> eci; // corresponding ECI;
+};
+
+class ClusterExpansion {
+ protected:
+  SpaceGroup spacegroup; // see findsym.h;
+  StructureBank<StructureInfo> structures; // structure generation object     \ see clus_str.h;
+  Array<MultiClusterBank *> pclusters; // cluster generation object /;
+                  // *(pclusters(0)): points, *(pclusters(1)): pairs, etc.;
+  Array<LinkedList<Array<MultiCluster> > * > equiv_cluster; // image of each cluster by all elements of the factor group;
+  Array<Real> weight; // weights used in the optimal fit;
+  Array<Real> eci_mult; // fitted ECI (times multiplicity);
+  Structure parent_lattice; // the lattice;
+  Structure lattice_only;   // the lattice, with fixed atoms removed;
+  Array<Arrayint> site_type_list; // as read by parse_lattice_file;
+  Array<AutoString> atom_label; //  as read by parse_lattice_file;
+  int minimal_nc; // number of cluster in a minimal nearest neighbor cluster expansion;
+  int nb_calculated_str; // number of calculated structures;
+  int nb_clusters; // number of clusters used in the fit;
+  Real radius_1nn; // radius of the nearest neighbor shell;
+
+  CorrFuncTable *pcorrfunc;
+  Array2d<Real> corr_to_fullconc; // converts correlation to redundant concentration;
+  Array2d<Real> corr_to_conc; // converts correlation to non redundant concentration;
+  Array2d<Real> conc_to_fullconc; // converts nonredundant concentration to full redundant concentration;
+  Array<Real> conc_to_fullconc_c; // constant terms of previous matrix;
+  Array<Real> down_e;
+  LinkedList<LinearInequality> conc_range; // range of concentration sampled;
+  int ignore_gs;
+  int user_max_vol;
+
+  LinkedList<int> label_list;
+  LinkedListIterator<int> i_label_list;
+  int cur_label;
+  const char *predictor_labels;
+  Real high_energy;
+ public:
+  int max_multiplet; // maximum number of points in cluster (can be increased later on);
+  Real complexity_exp;
+  ClusterExpansion(const Structure &_parent_lattice,
+                   const Array<Arrayint> &_site_type_list,
+                   const Array<AutoString> &_atom_label,
+                   const SpaceGroup &_spacegroup,
+		   CorrFuncTable *_pcorrfunc);
+  ~ClusterExpansion(void);
+
+  // Low-level functions;
+  // update corr. of one structure;
+  void update_correlations(StructureInfo *str);
+  // update corr. of all structures of a given status (multiple statuses can be or-ed together);
+  void update_correlations(StructureInfo::Status select);
+  // update list of equivalent clusters;
+  void update_equivalent_clusters(void);
+  // initialize the static members of the user-specified energy predictors;
+  void init_predictors(void);
+  // calculate the matrix that maps point correlation into concentrations;
+  void calc_point_to_concentration(Array<Real> *multiplicity, int nb_cols);
+  // calculate concentration from correlation vector;
+  void calc_concentration(Array<Real> *pconcentration, const Array<Real> &corr_matrix);
+  // calculate concentration from correlation matrix;
+  void calc_concentration(Array<Array<Real> > *pconcentration, const Array2d<Real> &corr_matrix);
+  // create a matrix of corr. and a vector of energies for structures maching a given status;
+  void calc_regression_matrices( Array2d<Real> *pcorr_matrix, Array<Real> *penergy, StructureInfo::Status select=StructureInfo::calculated);
+  // create a vector of predictor energies (using the user-specified predictor objects) for structures maching a given status;
+  void calc_predictor_energy( Array<Real> *penergy, StructureInfo::Status select=StructureInfo::calculated);
+  Real calc_predictor_energy(StructureInfo *str);
+  // restart from minimal cluster expansion (only 1nn pairs); 
+  void reset_cluster_choice(void);
+  // iterate to the next choice of clusters;
+  int find_next_cluster_choice(int colinear=0);
+  // select a given choice of clusters: choice(1) gives the nunber of pairs, choice(2) gives the number of triplets, etc.;
+  void set_cluster_choice(const Array<int> &choice);
+  // opposite of the above;
+  void get_cluster_choice(Array<int> *pchoice);
+  // make an array of correlations from the list of corr. stored in a StructureInfo object;
+  void make_correlation_array(Array<Real> *array_corr, const LinkedList<LinkedListReal> &list_corr);
+  // restart from first structure;
+  void reset_structure(void);
+  // iterate to the next structure;
+  void find_next_structure(void);
+
+  // High-level functions;
+  // Set the concentration range where the ground states must be right;
+  void set_concentration_range(const LinkedList<LinearInequality> &_conc_range, int _ignore_gs);
+  // select predictors;
+  void set_predictor_labels(const char *labels);
+  // set max energy above GS hull allowed when generating new structures;
+  void set_highest_energy_allowed(Real _high_energy) {high_energy=_high_energy;};
+  void set_maximum_volume_allowed(int _user_max_vol) {user_max_vol=_user_max_vol;};
+
+  // the following 4 routines can be overridden in derived class to enable new fitting algorithms;
+
+  // Main routine calling the cluster enumeration and crossvalidation routines;
+  // Initialize *pfitinfo with results (see class CEFitInfo above);
+  virtual void find_best_cluster_choice(CEFitInfo *pfitinfo);
+  // Main routine calling the structure enumeration routines and the variance calculation codes.;
+  // Return pointer to structure found (or NULL upon failure);
+  virtual StructureInfo * find_best_structure(void);
+  // Finds the first few structures needed to initiate the refinement process.;
+  // Return pointer to structure found (or NULL upon failure);
+  virtual StructureInfo * find_initial_structures(void);
+  // Returns the least computationally intensive structure still marked as unknown.
+  // Return pointer to structure (never NULL);
+  virtual StructureInfo * find_first_unknown_structure(void);
+
+  // various functions to access private members;
+  const Structure & get_lattice(void) const {
+    return parent_lattice;
+  }
+  const Structure & get_lattice_only(void) const {
+    return lattice_only;
+  }
+  const Array<Arrayint> & get_site_type_list(void) const {
+    return site_type_list;
+  }
+  const Array<AutoString> & get_atom_label(void) const {
+    return atom_label;
+  }
+  const LinkedList<StructureInfo> & get_structure_list(void) {
+    return structures.get_structure_list();
+  }
+  LinkedList<StructureInfo> & access_structure_list(void) {
+    return structures.get_structure_list();
+  }
+  StructureBank<StructureInfo> & access_structure_bank(void) {
+    return structures;
+  }
+  const LinkedList<MultiCluster> & get_cluster_list(int ntuple) const {
+    return pclusters(ntuple)->get_cluster_list();
+  }
+};
+
+// Setup plugins to allow for alternate cluster expansion algorithms;
+
+class ClusterExpansionCreator { // for the default algorithm;
+ public:
+  virtual ClusterExpansion* create(const Structure &_parent_lattice, const Array<Arrayint> &_site_type_list, const Array<AutoString> &_atom_label, const SpaceGroup &_spacegroup, CorrFuncTable *_pcorrfunc) {
+    return new ClusterExpansion(_parent_lattice,_site_type_list,_atom_label,_spacegroup,_pcorrfunc);
+  }
+};
+
+template<class T>
+class CustomClusterExpansionCreator: public ClusterExpansionCreator { // for alternate algorithm;
+  virtual ClusterExpansion* create(const Structure &_parent_lattice, const Array<Arrayint> &_site_type_list, const Array<AutoString> &_atom_label, const SpaceGroup &_spacegroup, CorrFuncTable *_pcorrfunc) {
+    return new T(_parent_lattice,_site_type_list,_atom_label,_spacegroup,_pcorrfunc);
+  }
+};
+
+// end setting up plugins;
+
+#endif
diff --git a/src/mrefine_skel.c++ b/src/mrefine_skel.c++
new file mode 100644
index 0000000..d29bb46
--- /dev/null
+++ b/src/mrefine_skel.c++
@@ -0,0 +1,42 @@
+#include <fstream.h>
+#include <strstream.h>
+#include "mrefine.h"
+#include "getvalue.h"
+#include "mpiinterf.h"
+
+// first do a "find and replace" to change myown to a tag of your choice everywhere. This will be the tag specified on the command line with -fa=tag
+// rename this file, for instance, to mrefine_myown.c++ and add mrefine_myown.o in the PLUGINMMAPS section of the makefile
+
+// define a derived class of ClusterExpansion where member functions can be overridded;
+class myown_ClusterExpansion: public ClusterExpansion {
+ public:
+  myown_ClusterExpansion(const Structure &_parent_lattice,
+		      const Array<Arrayint> &_site_type_list,
+		      const Array<AutoString> &_atom_label,
+		      const SpaceGroup &_spacegroup, CorrFuncTable *_pcorrfunc);
+  // uncomment if want to override and add function definitio below;
+  // void find_best_cluster_choice(CEFitInfo *pfitinfo);  
+  // uncomment if want to override and add function definitio below;
+  // StructureInfo *find_best_structure(void);
+};
+
+// register plug-in name;
+SpecificPlugIn<ClusterExpansionCreator, CustomClusterExpansionCreator<myown_ClusterExpansion> > myown_ClusterExpansionPlugIn("myown");
+
+myown_ClusterExpansion::myown_ClusterExpansion(const Structure &_parent_lattice,
+  const Array<Arrayint> &_site_type_list,
+  const Array<AutoString> &_atom_label,
+  const SpaceGroup &_spacegroup, CorrFuncTable *_pcorrfunc):
+  ClusterExpansion(_parent_lattice,_site_type_list,_atom_label,_spacegroup,_pcorrfunc) {
+  // add initialization code here if needed. Do not delete this function even if not needed;
+}
+
+/* uncomment if needed. You may copy in the code from the corresponding function in mrefine.c++ as a startiung point;
+void myown_ClusterExpansion::find_best_cluster_choice(CEFitInfo *pfitinfo) {
+}
+*/
+
+/* uncomment if needed. You may copy in the code from the corresponding function in mrefine.c++ as a startiung point;
+StructureInfo * myown_ClusterExpansion::find_best_structure(void) {
+}
+*/
diff --git a/src/mteci.c++ b/src/mteci.c++
new file mode 100644
index 0000000..f13710c
--- /dev/null
+++ b/src/mteci.c++
@@ -0,0 +1,60 @@
+#include <fstream.h>
+#include "mteci.h"
+
+void make_eci_list(LinkedList<Real> *pecilist, const PolyInterpolatorBig<Array<Real> > &teci, Real T) {
+  pecilist->delete_all();
+  Array<Real> eciarray;
+  teci.interpol(&eciarray,T);
+  (*pecilist) << eciarray;
+}
+
+void read_t_dep_eci_file(PolyInterpolatorBig<Array<Real> > *pteci, PolyInterpolatorBig<Array<Real> > *pteeci, int ncluster, Real kboltzman)  {
+  ifstream tecifile("teci.out");
+  if (tecifile) {
+    Real Tmax;
+    int nT;
+    tecifile >> Tmax >> nT;
+    Tmax*=kboltzman;
+    Array<Array<Real> > ecis(nT);
+    for (int it=0; it<nT; it++) {
+      ecis(it).resize(ncluster);
+      for (int c=0; c<ncluster; c++) {
+	tecifile >> ecis(it)(c);
+      }
+    }
+    pteci->init(0.,Tmax,ecis);
+    Array<Array<Real> > eecis(nT-1);
+    eecis(0)=ecis(0);
+    Real dT=Tmax/(Real)(nT-1);
+    for (int it=1; it<nT-1; it++) {
+      Real T=dT*(Real)it;
+      diff(&eecis(it),ecis(it+1),ecis(it-1));
+      product(&eecis(it),eecis(it),-T/(2.*dT));
+    }
+    pteeci->init(0.,Tmax,eecis);
+  } else {
+    ifstream ecifile("eci.out");
+    if (!ecifile) ERRORQUIT("Unable to open eci.out");
+    Array<Array<Real> > ecis(1);
+    Array<Array<Real> > eecis(1);
+    ecis(0).resize(ncluster);
+    eecis(0).resize(ncluster);
+    for (int c=0; c<ecis(0).get_size(); c++) {
+      ecifile >> ecis(0)(c);
+      eecis(0)(c)=0.;
+    }
+    pteci->init(0.,1.,ecis);
+    pteeci->init(0.,1.,eecis);
+  }
+}
+
+void fix_energy(Real *pE, const Array<Real> &mult, const Array<Real> &corr, const PolyInterpolatorBig<Array<Real> > &teci, Real T) {
+  Array<Real> eci1,eci0,eeci,tmp;
+  Real dT=teci.max()*1e-3;
+  teci.interpol(&eci1,T+dT);
+  teci.interpol(&eci0,T-dT);
+  diff(&eeci,eci1,eci0);
+  product(&eeci,eeci,-T/(2.*dT));
+  product_diag(&tmp,mult,corr);
+  (*pE)+=inner_product(eeci,tmp);
+}
diff --git a/src/mteci.hh b/src/mteci.hh
new file mode 100644
index 0000000..3053ebf
--- /dev/null
+++ b/src/mteci.hh
@@ -0,0 +1,9 @@
+#include "stringo.h"
+#include "arraylist.h"
+#include "linalg.h"
+
+void make_eci_list(LinkedList<Real> *pecilist, const PolyInterpolatorBig<Array<Real> > &teci, Real T);
+
+void read_t_dep_eci_file(PolyInterpolatorBig<Array<Real> > *pteci, PolyInterpolatorBig<Array<Real> > *peeci, int ncluster, Real kboltzman);
+
+void fix_energy(Real *pE, const Array<Real> &mult, const Array<Real> &corr, const PolyInterpolatorBig<Array<Real> > &teci, Real T);
diff --git a/src/multi.c++ b/src/multi.c++
new file mode 100644
index 0000000..74cb107
--- /dev/null
+++ b/src/multi.c++
@@ -0,0 +1,13 @@
+typedef Array<Real> PolytopeVertex;
+
+typedef LinkedListIterator<PolytopeFace> LinkedListIteratorPolytopeFace;
+typedef LinkedListIterator<PolytopeVertex> LinkedListIteratorPolytopeVertex;
+
+class PolytopeFace {
+ public:
+  Array<Real> normal;
+  Real c;
+  Array<LinkedListIteratorPolytopeVertex> vertex;
+  Array<LinkedListIteratorPolytopeFace> near_face;
+};
+
diff --git a/src/multipoly.c++ b/src/multipoly.c++
new file mode 100644
index 0000000..f0582d7
--- /dev/null
+++ b/src/multipoly.c++
@@ -0,0 +1,84 @@
+#include "multipoly.h"
+
+MultiDimPoly::MultiDimPoly(const Array<Real> &_maxpow, const LinkedList<LinearInequality> &_bnd): maxpow(), bnd() {
+  init(_maxpow,_bnd);
+}
+
+void MultiDimPoly::init(const Array<Real> &_maxpow, const LinkedList<LinearInequality> &_bnd) {
+  maxpow=_maxpow;
+  add_copy(&bnd,_bnd);
+  Array<Real> zeros(maxpow.get_size());
+  zero_array(&zeros);
+  MultiDimIterator<Array<Real> > p(zeros,maxpow);
+  dim=0;
+  for (; p; p++) {
+    LinkedListIterator<LinearInequality> ibnd(bnd);
+    int keep=1;
+    for (; ibnd; ibnd++) {
+      if (inner_product((Array<Real> &)p,ibnd->v) > ibnd->c) {
+	keep=0;
+	break;
+      }
+    }
+    if (keep) {
+      //cout << (Array<Real> &)p << endl;
+      dim++;
+    }
+  }
+}
+
+Real MultiDimPoly::eval(const Array<Real> &a, const Array<Real> &x) const {
+  Array<Real> zeros(maxpow.get_size());
+  zero_array(&zeros);
+  MultiDimIterator<Array<Real> > p(zeros,maxpow);
+  Real acc=0.;
+  int i=0;
+  for (; p; p++) {
+    Array<Real> &ap=(Array<Real> &)p;
+    int keep=1;
+    LinkedListIterator<LinearInequality> ibnd(bnd);
+    for (; ibnd; ibnd++) {
+      if ( inner_product(ap,ibnd->v) > ibnd->c) {
+	keep=0;
+	break;
+      }
+    }
+    if (keep) {
+      Real xp=1.;
+      for (int j=0; j<ap.get_size(); j++) {
+	if (ap(j)>0) {xp*=pow(x(j),ap(j));}
+      }
+      acc+=a(i)*xp;
+      i++;
+    }
+  }
+  return acc;
+}
+
+void MultiDimPoly::eval_powers(Array<Real> *ppowers, const Array<Real> &x) const {
+  Array<Real> zeros(maxpow.get_size());
+  zero_array(&zeros);
+  MultiDimIterator<Array<Real> > p(zeros,maxpow);
+  ppowers->resize(get_dim_param());
+  int i=0;
+  for (; p; p++) {
+    Array<Real> &ap=(Array<Real> &)p;
+    int keep=1;
+    LinkedListIterator<LinearInequality> ibnd(bnd);
+    for (; ibnd; ibnd++) {
+      if ( inner_product(ap,ibnd->v) > ibnd->c) {
+        keep=0;
+        break;
+      }
+    }
+    if (keep) {
+      Real xp=1.;
+      for (int j=0; j<ap.get_size(); j++) {
+        if (ap(j)>0) {xp*=pow(x(j),ap(j));}
+      }
+      (*ppowers)(i)=xp;
+      i++;
+    }
+  }
+}
+
diff --git a/src/multipoly.hh b/src/multipoly.hh
new file mode 100644
index 0000000..7febf72
--- /dev/null
+++ b/src/multipoly.hh
@@ -0,0 +1,21 @@
+#include "chull.h"
+#include "arraylist.h"
+#include "linalg.h"
+
+class MultiDimPoly {
+  int dim;
+  Array<Real> maxpow;
+  LinkedList<LinearInequality> bnd;
+public:
+  MultiDimPoly(void): maxpow(), bnd() {dim=0;}
+  MultiDimPoly(const Array<Real> &_maxpow, const LinkedList<LinearInequality> &_bnd);
+  void init(const Array<Real> &_maxpow, const LinkedList<LinearInequality> &_bnd);
+  Real eval(const Array<Real> &a, const Array<Real> &x) const;
+  void eval_powers(Array<Real> *ppowers, const Array<Real> &x) const;
+  int get_dim_param(void) const {
+    return dim;
+  }
+  int get_dim_arg(void) const {
+    return maxpow.get_size();
+  }
+};
diff --git a/src/nnshell.c++ b/src/nnshell.c++
new file mode 100644
index 0000000..10f5777
--- /dev/null
+++ b/src/nnshell.c++
@@ -0,0 +1,86 @@
+#include <fstream.h>
+#include "xtalutil.h"
+#include "getvalue.h"
+#include "parse.h"
+#include "version.h"
+
+
+void list_atom(ostream &file, const Array<Arrayint> &labellookup, const Array<AutoString> &label, int thetype) {
+  for (int i=0; i<labellookup(thetype).get_size(); i++) {
+    if (i>0) {cout << ",";}
+    cout << label(labellookup(thetype)(i));
+  }
+}
+
+
+int main(int argc, char *argv[]) {
+  char *latfilename="lat.in";
+  int listbond=0;
+  Real user_rad=0.0;
+  int sigdig=5;
+  int dummy;
+  AskStruct options[]={
+    {"","Nearest Neighbor Shell " MAPS_VERSION ", by Axel van de Walle and Paul Dalach",TITLEVAL,NULL},
+    {"-l","Input file defining the lattice (default: lat.in)",STRINGVAL,&latfilename},
+    {"-lb","List bond types in given structures",BOOLVAL,&listbond},
+    {"-sig","Number of significant digits to print in output files",INTVAL,&sigdig},
+    {"-r","Define a max radius for neighbor search",REALVAL,&user_rad},
+    {"-d","Use all default values",BOOLVAL,&dummy}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  Structure lat;
+  Array<Arrayint> labellookup;
+  Array<AutoString> label;
+  rMatrix3d axes;
+  if (strcmp(latfilename,"-")==0) {
+    parse_lattice_file(&lat.cell, &lat.atom_pos, &lat.atom_type, &labellookup, &label, cin, &axes);
+  }
+  else {
+    ifstream latfile(latfilename);
+    if (!latfile) ERRORQUIT("Unable to open lattice file");
+    parse_lattice_file(&lat.cell, &lat.atom_pos, &lat.atom_type, &labellookup, &label, latfile, &axes);
+  }
+  wrap_inside_cell(&lat.atom_pos,lat.atom_pos,lat.cell);
+
+  cout.setf(ios::fixed);
+  cout.precision(sigdig);
+  if (listbond) {
+    for (int at=0; at<lat.atom_type.get_size(); at++) {
+      Real rnn=find_1nn_radius(lat,at);
+      AtomPairIterator p(lat.cell,lat.atom_pos(at),lat.atom_pos);
+      for ( ; p.length()<=rnn+zero_tolerance; p++) {
+	for (int i=0; i<2; i++) {
+	  if (i>0) {cout <<"-";}
+	  int thetype=lat.atom_type(which_atom(lat.atom_pos,p(i),!lat.cell));
+	  list_atom(cout,labellookup,label,thetype);
+	}
+	cout << endl;
+      }
+    }
+  }
+  else {
+    for (int at=0; at<lat.atom_type.get_size(); at++) {
+      int nbnn=0;
+      cout << (!axes)*lat.atom_pos(at) << endl;
+      Real rnn;
+      if(user_rad>0) {rnn=user_rad;}
+      else {rnn=find_1nn_radius(lat,at);}
+      cout << rnn << endl;
+      list_atom(cout,labellookup,label,lat.atom_type(at));
+      cout << endl;
+      AtomPairIterator p(lat.cell,lat.atom_pos(at),lat.atom_pos);
+      while (p.length()<=rnn+zero_tolerance) {
+	cout << "   " << (!axes)*(p(1)-p(0)) << " " << norm(p(1)-p(0)) << " ";
+	int thetype=lat.atom_type(which_atom(lat.atom_pos,p(1),!lat.cell));
+	list_atom(cout,labellookup,label,thetype);
+	cout << endl;
+	nbnn++;
+	p++;
+      }
+      cout << "  " << nbnn << endl << endl;
+    }
+  }
+}
diff --git a/src/nntouch.c++ b/src/nntouch.c++
new file mode 100644
index 0000000..3e541ff
--- /dev/null
+++ b/src/nntouch.c++
@@ -0,0 +1,139 @@
+#include <fstream.h>
+#include <ctype.h>
+#include "parse.h"
+#include "getvalue.h"
+#include "version.h"
+#include "stringo.h"
+
+void to_lower(char *buf) {
+  char *p;
+  for (p=buf; (*p)!=0; p++) {
+    *p=tolower(*p);
+  }
+}
+
+int main(int argc, char *argv[]) {
+  int maxvol=0; 
+  char *latticefilename="lat.in";
+  char *radiifilename="rad.in";
+  int sigdig=6;
+  int dummy=0;
+  Real scale=1.;
+  AskStruct options[]={
+    {"","nntouch " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {""," Scales a lattice so that nearest neighbor atom just touch.",TITLEVAL,NULL},
+    {"-l","Input file defining the lattice (default: lat.in) Use filename - to specify stdin",STRINGVAL,&latticefilename},
+    {"-r","Input file defining the atomic radii (default: rad.in)",STRINGVAL,&radiifilename},
+    {"-s","Multiplicative scaling factor",REALVAL,&scale},
+    {"-sig","Number of significant digits to print in output files",INTVAL,&sigdig},
+    {"-d","Use all default values",BOOLVAL,&dummy}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  // read in lattice (see parse.h);
+  Structure lat;
+  Array<Arrayint> site_type_list;
+  Array<AutoString> atom_label;
+  rMatrix3d axes;
+  if (strcmp(latticefilename,"-")==0) {
+    parse_lattice_file(&lat.cell, &lat.atom_pos, &lat.atom_type, &site_type_list, &atom_label, cin, &axes);
+  }
+  else   {
+    ifstream file(latticefilename);
+    if (!file) ERRORQUIT("Unable to open lattice file.");
+    parse_lattice_file(&lat.cell, &lat.atom_pos, &lat.atom_type, &site_type_list, &atom_label, file, &axes);
+  }
+
+  Array<AutoString> radii_label;
+  Array<Real> radii;
+  {
+    LinkedList<AutoString> radii_label_list;
+    LinkedList<Real> radii_list;
+    ifstream file(radiifilename);
+    if (!file) ERRORQUIT("Unable to open atomic radii file.");
+    while (!file.eof()) {
+      char buf[MAX_LINE_LEN];
+      buf[0]=0;
+      file >> buf;
+      if (strlen(buf)==0) break;
+      to_lower(buf);
+      radii_label_list << new AutoString(buf);
+      Real r;
+      file >> r;
+      radii_list << new Real(r);
+    }
+    LinkedList_to_Array(&radii_label,radii_label_list);
+    LinkedList_to_Array(&radii,radii_list);
+  }
+
+  Real max_r=0.;
+  Array<Real> site_r(lat.atom_pos.get_size());
+  for (int i=0; i<site_r.get_size(); i++) {
+    site_r(i)=0.;
+    for (int j=0; j<site_type_list(lat.atom_type(i)).get_size(); j++) {
+      Real r=0.;
+      int l;
+      for (l=0; l<radii.get_size(); l++) {
+	char tmp[MAX_LINE_LEN];
+	strcpy(tmp,atom_label(site_type_list(lat.atom_type(i))(j)));
+	to_lower(tmp);
+	for (int i=0; i<strlen(tmp); i++) {
+	  if (!isalpha(tmp[i])) {
+	    tmp[i]=0;
+	    break;
+	  }
+	}
+        if (strcmp(radii_label(l),tmp)==0) {
+          r=radii(l);
+          break;
+        }
+      }
+      if (l==radii.get_size()) {
+        cerr << "Don't know radius of atom " << atom_label(site_type_list(lat.atom_type(i))(j)) << endl;
+        ERRORQUIT("Exiting.");
+      }
+      site_r(i)=MAX(site_r(i),r);
+      max_r=MAX(max_r,r);
+    }
+  }
+
+  Real max_scale=0.;
+  rMatrix3d inv_cell=!(lat.cell);
+  for (int at=0; at<lat.atom_pos.get_size(); at++) {
+    AtomPairIterator pair(lat.cell,lat.atom_pos(at),lat.atom_pos);
+    while (max_scale*pair.length()<=2.*max_r) {
+      Real sum_r=0.;
+      for (int i=0; i<2; i++) {
+	sum_r+=site_r(which_atom(lat.atom_pos,pair(i),inv_cell));
+      }
+      Real s=sum_r/pair.length();
+      max_scale=MAX(max_scale,s);
+      pair++;
+    }
+  }
+  /*
+  AtomPairIterator pair(lat.cell,lat.atom_pos);
+  while (max_scale*pair.length()<=2.*max_r) {
+    Real sum_r=0.;
+    for (int i=0; i<2; i++) {
+      sum_r+=site_r(which_atom(lat.atom_pos,pair(i),inv_cell));
+    }
+    Real s=sum_r/pair.length();
+    max_scale=MAX(max_scale,s);
+    pair++;
+  }
+  */
+  max_scale*=scale;
+
+  axes=axes*max_scale;
+  lat.cell=lat.cell*max_scale;
+  for (int i=0; i<lat.atom_pos.get_size(); i++) {
+    lat.atom_pos(i)=lat.atom_pos(i)*max_scale;
+  }
+
+  cout.setf(ios::fixed);
+  cout.precision(sigdig);
+  write_lattice(lat,site_type_list,atom_label,axes,cout);
+}
diff --git a/src/normal.c++ b/src/normal.c++
new file mode 100644
index 0000000..c543ee7
--- /dev/null
+++ b/src/normal.c++
@@ -0,0 +1,116 @@
+#include "normal.h"
+
+/*
+ * Lower tail quantile for standard normal distribution function.
+ *
+ * This function returns an approximation of the inverse cumulative
+ * standard normal distribution function.  I.e., given P, it returns
+ * an approximation to the X satisfying P = Pr{Z <= X} where Z is a
+ * random variable from the standard normal distribution.
+ *
+ * The algorithm uses a minimax approximation by rational functions
+ * and the result has a relative error whose absolute value is less
+ * than 1.15e-9.
+ *
+ * Author:      Peter John Acklam
+ * Time-stamp:  2002-06-09 18:45:44 +0200
+ * E-mail:      jacklam@math.uio.no
+ * WWW URL:     http://www.math.uio.no/~jacklam
+ *
+ * C implementation adapted from Peter's Perl version
+ * downloaded from:
+ * http://home.online.no/~pjacklam/notes/invnorm/impl/sprouse/
+ */
+
+#include <math.h>
+#include <errno.h>
+
+/* Coefficients in rational approximations. */
+static const Real invnormalcdf_a[] =
+  {
+    -3.969683028665376e+01,
+    2.209460984245205e+02,
+    -2.759285104469687e+02,
+    1.383577518672690e+02,
+    -3.066479806614716e+01,
+     2.506628277459239e+00
+  };
+
+static const Real invnormalcdf_b[] =
+  {
+    -5.447609879822406e+01,
+    1.615858368580409e+02,
+    -1.556989798598866e+02,
+    6.680131188771972e+01,
+    -1.328068155288572e+01
+  };
+
+static const Real invnormalcdf_c[] =
+  {
+    -7.784894002430293e-03,
+    -3.223964580411365e-01,
+    -2.400758277161838e+00,
+    -2.549732539343734e+00,
+    4.374664141464968e+00,
+     2.938163982698783e+00
+  };
+
+static const Real invnormalcdf_d[] =
+  {
+    7.784695709041462e-03,
+    3.224671290700398e-01,
+    2.445134137142996e+00,
+    3.754408661907416e+00
+  };
+
+#define invnormalcdf_LOW 0.02425
+#define invnormalcdf_HIGH 0.97575
+
+Real invnormalcdf(Real p)
+{
+  Real q, r;
+
+  errno = 0;
+
+  if (p < 0 || p > 1)
+    {
+      errno = EDOM;
+      return 0.0;
+    }
+  else if (p == 0)
+    {
+      errno = ERANGE;
+      return -HUGE_VAL /* minus "infinity" */;
+    }
+  else if (p == 1)
+    {
+      errno = ERANGE;
+      return HUGE_VAL /* "infinity" */;
+    }
+  else if (p < invnormalcdf_LOW)
+    {
+      /* Rational approximation for lower region */
+      q = sqrt(-2*log(p));
+      return (((((invnormalcdf_c[0]*q+invnormalcdf_c[1])*q+invnormalcdf_c[2])*q+invnormalcdf_c[3])*q+invnormalcdf_c[4])*q+invnormalcdf_c[5]) /
+	((((invnormalcdf_d[0]*q+invnormalcdf_d[1])*q+invnormalcdf_d[2])*q+invnormalcdf_d[3])*q+1);
+    }
+  else if (p > invnormalcdf_HIGH)
+    {
+      /* Rational approximation for upper region */
+      q  = sqrt(-2*log(1-p));
+      return -(((((invnormalcdf_c[0]*q+invnormalcdf_c[1])*q+invnormalcdf_c[2])*q+invnormalcdf_c[3])*q+invnormalcdf_c[4])*q+invnormalcdf_c[5]) /
+	((((invnormalcdf_d[0]*q+invnormalcdf_d[1])*q+invnormalcdf_d[2])*q+invnormalcdf_d[3])*q+1);
+    }
+  else
+    {
+      /* Rational approximation for central region */
+      q = p - 0.5;
+      r = q*q;
+      return (((((invnormalcdf_a[0]*r+invnormalcdf_a[1])*r+invnormalcdf_a[2])*r+invnormalcdf_a[3])*r+invnormalcdf_a[4])*r+invnormalcdf_a[5])*q /
+	(((((invnormalcdf_b[0]*r+invnormalcdf_b[1])*r+invnormalcdf_b[2])*r+invnormalcdf_b[3])*r+invnormalcdf_b[4])*r+1);
+    }
+}
+
+Real normal01(void) {
+  return invnormalcdf(uniform01());
+}
diff --git a/src/normal.hh b/src/normal.hh
new file mode 100644
index 0000000..24a1a1c
--- /dev/null
+++ b/src/normal.hh
@@ -0,0 +1,4 @@
+#include "misc.h"
+
+Real invnormalcdf(Real p);
+Real normal01(void);
diff --git a/src/ocplotpd b/src/ocplotpd
new file mode 100755
index 0000000..29f166f
--- /dev/null
+++ b/src/ocplotpd
@@ -0,0 +1,423 @@
+#!/usr/bin/perl
+
+my $occommand="oc";
+
+my %cmdline; #this will contain all command line options, hashed by the option name (e.g. -T, etc.)
+for (my $i=0; $i<@ARGV; $i++) {
+    my @opt = split /=/, $ARGV[$i];
+    if ( @opt == 1 ) {$opt[1]=1}
+    $cmdline{$opt[0]}=$opt[1];
+}
+
+if ( exists $cmdline{"-h"} ) {
+    print "Usage: ocplotpd [-1f] [-nt] -n=nb_of_samples -T0=min_temperature -T1=max_temperature -tdb=tdbfile -e=element,element,...\n";
+    exit;
+}
+
+for my $tag (("-n","-T0","-T1","-tdb","-e")) {
+    if ( ! exists $cmdline{$tag} ) {
+	print "Missing " . $tag  . ". Use -h for help\n";
+	exit;
+    }
+}
+
+my $pttoofar=0.2;
+if ( exists $cmdline{"-cc"} ){
+    $pttoofar=$cmdline{"-cc"};
+}
+
+sub pddist {
+    my ($deltatemp,$pta,$ptb)=@_;
+    if ($deltatemp == 0) {$deltatemp=1;}
+    my @vpta=split /\s+/, $pta;
+    my @vptb=split /\s+/, $ptb;
+    if ($vpta[0] ne $vptb[0]) {
+	return 100.;
+    }
+    my $dist=0;
+    for (my $i=0; $i<@vpta-2; $i++) {
+	my $delta=($vpta[3+$i]-$vptb[3+$i]);
+	if ($i==0) {$delta=$delta/$deltatemp;}
+	$dist+=$delta*$delta;
+    }
+    $dist=sqrt($dist);
+    return $dist;
+}
+
+sub reorderpoints {
+    my $deltatemp=shift;
+    my $maxdist=shift;
+    my @raw=split /\n/,$_[0];
+    if (@raw==0) {return "\n";}
+    my @ord;
+    my @done;
+    my $numdone=1;
+    my $result;
+    $ord[0]=$raw[0];
+    $done[0]=1;
+    while ($numdone < @raw ) {
+	my $bestdist=1000.;
+	my $bestpt=-1;
+	my $bestend=-1;
+	for (my $i=1; $i<@raw; $i++) {
+	    if ( $done[$i] != 1 ) {
+		my $curdistbeg=pddist($deltatemp,$ord[0],$raw[$i]);
+		my $curdistend=pddist($deltatemp,$ord[@ord-1],$raw[$i]);
+		if ($curdistbeg < $curdistend) {
+		    if ($curdistbeg < $bestdist) {
+			$bestdist=$curdistbeg;
+			$bestpt=$i;
+			$bestend=0;
+		    }
+		}
+		else {
+		    if ($curdistend < $bestdist) {
+			$bestdist=$curdistend;
+			$bestpt=$i;
+			$bestend=@ord-1;
+		    }
+		}
+	    }
+	}
+	$done[$bestpt]=1;
+	$numdone++;
+	if ($bestdist > $maxdist) {
+	    $result = $result . "\n\n" . join("\n",@ord);
+	    @ord=();
+	    $ord[0]=$raw[$bestpt];
+	}
+	else {
+	    if ($bestend==0) {
+		unshift @ord, $raw[$bestpt];
+	    }
+	    else {
+		push @ord, $raw[$bestpt];
+	    }
+	}
+    }
+    $result = $result . "\n\n" . join("\n",@ord) . "\n";
+    return $result;
+}
+
+sub copy_file_to_handle {
+    my $destfh=shift;
+    my $orgfile=shift;
+    open(my $fh,"<",$orgfile);
+    while (<$fh>) {
+	print $destfh $_;
+    }
+}
+
+sub capitalize_first {
+    return uc(substr($_,0,1)) . lc(substr($_,1));
+}
+
+sub pick_phase {
+    my $data=shift;
+    my $ph1=shift;
+    my $ph2=shift;
+    my @lines=split /\n/,$data;
+    my $outl=0;
+    my @linesout;
+    for (my $l=0; $l<@lines; $l++) {
+	my $phases=$lines[$l];
+	$phases =~ s/ +.*//g;
+	$phases= ',' . $phases . ',';
+	if ( index($phases,",$ph1,") > -1 && index($phases,",$ph2,") > -1 ) {
+	    $linesout[$outl]=$lines[$l];
+	    $outl++;
+	}
+    }
+    if (@linesout==0) {
+	return "";
+    }
+    else {
+	return join("\n",@linesout)."\n";
+    }
+}
+
+sub escape_bad {
+  my $cln=shift;
+  $cln =~ s/_/-/g;
+  return $cln;
+}
+
+#main
+
+my $maxn=$cmdline{"-n"};
+my $tempmin=$cmdline{"-T0"};
+my $tempmax=$cmdline{"-T1"};
+my $tdbfile=$cmdline{"-tdb"};
+my @elem=split /[^a-zA-Z]/ , $cmdline{"-e"};
+@elem=map(capitalize_first,@elem);
+my @varelem=@elem;
+my $filelem=shift @varelem;
+{
+    open(my $fh,">","tmp.OCM");
+    print $fh "read tdb $tdbfile\n";
+    print $fh join(" ",@elem) . "\n\n";
+#    print $fh "set num\n50\n1e-6\n";
+#    print $fh "set adv dense\n";
+    print $fh "set bit global 2\n";
+    print $fh "set bit global 8\n";
+    my $tiny=2e-4;
+    for (my $n=0; $n<$maxn; $n++) {
+	my %x;
+	do {
+	    $x{$filelem}=1;
+	    for my $e (@varelem) {
+		$x{$e}=$tiny+(1-2*$tiny)*rand(1);
+		$x{$filelem}-=$x{$e};
+	    }
+	} while ($x{$filelem} < 0);
+	my $temp=$tempmin+($tempmax-$tempmin)*rand(1);
+	print $fh "set cond t=" . $temp . " p=1e5 n=1 " . join("",(map("x(" . $_ . ")=" . sprintf("%1.4f",$x{$_}) . " " , @varelem))) . "\n";
+	print $fh "calc equil\n\n";
+	print $fh "list\n\n\n";
+    }
+    print $fh "fin\n";
+    close($fh);
+}
+system("$occommand < tmp.OCM > tmp.oco");
+{
+    open(my $oh,"<","tmp.oco");
+    my %phaseindex;
+    my $curphaseindex=0;
+    my $temp=0;
+    my $bad=0;
+    my @ptbyphase;
+    my $tielines;
+    while (<$oh>) {
+	if ( index($_,"not a valid equilibrium") != -1 || index($_,"Error") != -1 ) {$bad=1;}
+	my @c=split /\s+/ , $_;
+	if ( $c[0] eq "T=" ) {
+	    $temp=$c[1];
+	}
+	if ( $c[0] eq "Name" ) {
+	    my @equil;
+	    my @allphase;
+	    my $nbphase=0;
+	    while (1) {
+		my $line=<$oh>;
+		my @c=split /\s+/, $line;
+		if ( $c[0] eq "" || $c[0] =~ /OC.*/ ) {last;}
+		my $phase=$c[0];
+		$phase =~ s/\.*$//g;
+		$phase =~ s/_AUTO.*//g;
+		if ( ! exists $phaseindex{$phase} ) {
+		    $curphaseindex++;
+		    $phaseindex{$phase}=$curphaseindex;
+		}
+		$line=<$oh>;
+		chomp $line;
+		@c=split /\s+/, $line;
+		my %conc;
+		for (my $i=1; $i<@c; $i+=2) {
+		    $conc{$c[$i]}=$c[$i+1];
+		}
+		$equil[$nbphase]=$phaseindex{$phase} . " " . $phase . " " . $temp . " " . join(" ",map($conc{uc $_},@elem));
+		$allphase[$nbphase]=$phaseindex{$phase};
+		$nbphase++;
+		$line=<$oh>;
+	    }
+	    if ( $bad == 0 ) {
+		if ($nbphase>1) {
+		    my $multiphase=join(",",sort @allphase);
+		    for (my $i=0; $i<$nbphase; $i++) {
+			$ptbyphase[$allphase[$i]] = $ptbyphase[$allphase[$i]] . $multiphase . " " . $equil[$i] . "\n";
+			$tielines = $tielines . $multiphase . " " . $equil[$i] . "\n";
+		    }
+		    $tielines = $tielines . "\n";
+		}
+	    }
+	    $bad=0;
+	}
+    }
+
+    for my $ph (keys %phaseindex) {
+	if (length($ptbyphase[$phaseindex{$ph}]) == 0) {
+	    delete $phaseindex{$ph};
+	}
+    }
+    
+    for my $ph (keys %phaseindex) {
+	open(my $phh,">","phase_" . $ph . ".dat");
+	if ( (@elem-1 + ($tempmin == $tempmax ? 0 : 1)) == 2 ) {
+	    my $orderedpt=reorderpoints($tempmax-$tempmin,$pttoofar,$ptbyphase[$phaseindex{$ph}]);
+	    print $phh $orderedpt;
+	}
+	else {
+	    for (my $ph2=0; $ph2<=$curphaseindex; $ph2++) {
+		for (my $ph1=0; $ph1<$ph2; $ph1++ ) {
+		    my $picked_phases=pick_phase($ptbyphase[$phaseindex{$ph}],$ph1,$ph2);
+		    if (length($picked_phases)>0) {
+			print $phh $picked_phases;
+			print $phh "\n";
+		    }
+		}
+	    }
+	}
+	close($phh);
+    }
+    {
+	open(my $tih,">","tielines.dat");
+	print $tih $tielines;
+	close($tih);
+    }
+   
+    {
+	open(my $gnh,">","ocplotpd.gnu");
+	my $tielinecolor='lc rgbcolor "light-gray"';
+	if (exists $cmdline{"-nt"}) {
+	    $tielinecolor='lc rgbcolor "white"';
+	}
+	my $tiefile="tielines.dat";
+	if (exists $cmdline{"-1f"}) {
+	    $tiefile="-";
+	}
+	print $gnh "";
+	if (@elem==2) {
+	    print $gnh "set xlabel '$elem[1]'\n";
+	    print $gnh "set ylabel 'T (K)'\n";
+	    print $gnh "plot [0:1] [] ";
+	    print $gnh "'" . $tiefile ."' u 6:4 w l $tielinecolor notitle";
+	    for my $ph (keys %phaseindex) {
+		print $gnh ", \\\n";
+		my $filename="phase_" . $ph . ".dat";
+		if (exists $cmdline{"-1f"}) {
+		    $filename="-";
+		}
+		print $gnh "'" . $filename . "' u 6:4 w l t '" . escape_bad($ph) . "'";
+	    }
+	}
+	elsif (@elem==3) {
+	    if ($tempmin == $tempmax) {
+		print $gnh "unset border\nunset tics\n";
+		print $gnh "set size square 1,1\n";
+		print $gnh "set lmargin 4\n";
+		print $gnh "set rmargin 2\n";
+		print $gnh "set tmargin 4\n";
+		print $gnh "set bmargin 1\n";
+		print $gnh "set label 'T=$tempmin K' at 0.05,0.866\n";
+		print $gnh "set label '$elem[0]' at -0.05,0\n";
+		print $gnh "set label '$elem[1]' at 1.05,0\n";
+		print $gnh "set label '$elem[2]' at 0.5,0.866+0.05\n";
+		print $gnh "set arrow from 0,0 to 1,0 nohead\n";
+		print $gnh "set arrow from 1,0 to 0.5,0.866 nohead\n";
+		print $gnh "set arrow from 0.5,0.866 to 0,0 nohead\n";
+		print $gnh "plot [0:1] [0:0.866] ";
+		print $gnh "'" . $tiefile . "' u (\$6+0.5*\$7):(0.866*\$7) w l $tielinecolor notitle";
+		for my $ph (keys %phaseindex) {
+		    print $gnh ", \\\n";
+		    my $filename="phase_" . $ph . ".dat";
+		    if (exists $cmdline{"-1f"}) {
+			$filename="-";
+		    }
+		    print $gnh "'" . $filename . "' u (\$6+0.5*\$7):(0.866*\$7) w l t '" . escape_bad($ph) . "'";
+		}
+	    }
+	    else {
+		if (exists $cmdline{"-vtk"}) {
+		    my $zscale=($tempmax-$tempmin);
+		    my $allscaling="-zmin=$tempmin -zmax=$tempmax -zscale=$zscale";
+		    system("mkaxes -tri -col=0 $allscaling > axes.vtk");
+		    system("mkaxes -tri -col=0 $allscaling -vl=" . join(',',@elem) . "> labels.vtk");
+		    system("awk '{print \$4,\$5,\$6,\$7}' $tiefile | mkaxes -trans -tri $allscaling | simplexize -t=- -l -col=0  > tielines.vtk");
+		    my $color=1;
+		    for my $ph (keys %phaseindex) {
+			my $filename="phase_" . $ph . ".dat";
+			my $vtkfilename="phase_" . $ph . ".vtk";
+			system("awk '{print \$4,\$5,\$6,\$7}' $filename | mkaxes -trans -tri $allscaling | simplexize -t=- -rmin=1e-2 -rmax=0.1 -col=$color > $vtkfilename");
+			$color++;
+		    }
+		}
+		else {
+		    my $tempmid=($tempmin+$tempmax)/2;
+		    print $gnh "unset border\nunset tics\n";
+		    print $gnh "set size square 1,1\n";
+		    print $gnh "set label '$elem[0]' at -0.05,0,$tempmid\n";
+		    print $gnh "set label '$elem[1]' at 1.05,0,$tempmid\n";
+		    print $gnh "set label '$elem[2]' at 0.5,0.866+0.05,$tempmid\n";
+		    print $gnh "set arrow from 0,0,$tempmin to 1,0,$tempmin nohead\n";
+		    print $gnh "set arrow from 1,0,$tempmin to 0.5,0.866,$tempmin nohead\n";
+		    print $gnh "set arrow from 0.5,0.866,$tempmin to 0,0,$tempmin nohead\n";
+		    print $gnh "set arrow from 0,0,$tempmax to 1,0,$tempmax nohead\n";
+		    print $gnh "set arrow from 1,0,$tempmax to 0.5,0.866,$tempmax nohead\n";
+		    print $gnh "set arrow from 0.5,0.866,$tempmax to 0,0,$tempmax nohead\n";
+		    print $gnh "set arrow from 0,0,$tempmin to 0,0,$tempmax nohead\n";
+		    print $gnh "set arrow from 1,0,$tempmin to 1,0,$tempmax nohead\n";
+		    print $gnh "set arrow from 0.5,0.866,$tempmin to 0.5,0.866,$tempmax nohead\n";
+		    print $gnh "set label '$tempmin K' at -0.15,0,$tempmin\n";
+		    print $gnh "set label '$tempmax K' at -0.15,0,$tempmax\n";
+		    print $gnh "splot [0:1] [0:0.866] [$tempmin:$tempmax]";
+		    print $gnh "'" . $tiefile . "' u (\$6+0.5*\$7):(0.866*\$7):(\$4) w l $tielinecolor notitle";
+		    for my $ph (keys %phaseindex) {
+			print $gnh ", \\\n";
+			my $filename="phase_" . $ph . ".dat";
+			if (exists $cmdline{"-1f"}) {
+			    $filename="-";
+			}
+			print $gnh "'" . $filename . "' u (\$6+0.5*\$7):(0.866*\$7):(\$4) w p t '" . escape_bad($ph) . "'";
+		    }
+		}
+	    }
+	}
+	elsif (@elem==4) {
+	    if (exists $cmdline{"-vtk"}) {
+		system("mkaxes -tetra -col=0 > axes.vtk");
+		system("mkaxes -tetra -col=0 -vl=" . join(',',@elem) . "> labels.vtk");
+		system("awk '{print \$4,\$5,\$6,\$7,\$8}' $tiefile | mkaxes -trans -tetra | simplexize -t=- -l -col=0  > tielines.vtk");
+		my $color=1;
+		for my $ph (keys %phaseindex) {
+		    my $filename="phase_" . $ph . ".dat";
+		    my $vtkfilename="phase_" . $ph . ".vtk";
+		    system("awk '{print \$4,\$5,\$6,\$7,\$8}' $filename | mkaxes -trans -tetra | simplexize -t=- -rmin=1e-2 -rmax=0.1 -col=$color > $vtkfilename");
+		    $color++;
+		}
+	    }
+	    else {
+		print $gnh "unset border\nunset tics\n";
+		print $gnh "set size square 1,1\n";
+		print $gnh "set arrow from 0,0,0 to 1,0,0 nohead\n";
+		print $gnh "set arrow from 1,0,0 to 0.5,0.866,0 nohead\n";
+		print $gnh "set arrow from 0.5,0.866,0 to 0,0,0 nohead\n";
+		print $gnh "set arrow from 0,0,0 to 0.5,0.289,0.816 nohead\n";
+		print $gnh "set arrow from 1,0,0 to 0.5,0.289,0.816 nohead\n";
+		print $gnh "set arrow from 0.5,0.866,0 to 0.5,0.289,0.816 nohead\n";
+		print $gnh "set label '$elem[0]' at -0.05,-0.05,0\n";
+		print $gnh "set label '$elem[1]' at 1.05,-0.05,0\n";
+		print $gnh "set label '$elem[2]' at 0.5,0.866+0.05,0\n";
+		print $gnh "set label '$elem[3]' at 0.5,0.289,0.816+0.05\n";
+		print $gnh "splot [0:1] [0:0.866] [0:0.816] ";
+		print $gnh "'" . $tiefile . "' u (\$6+0.5*\$7+0.5*\$8):(0.866*\$7+0.289*\$8):(0.816*\$8) w l $tielinecolor notitle";
+		for my $ph (keys %phaseindex) {
+		    print $gnh ", \\\n";
+		    my $filename="phase_" . $ph . ".dat";
+		    if (exists $cmdline{"-1f"}) {
+			$filename="-";
+		    }
+		    print $gnh "'" . $filename . "' u (\$6+0.5*\$7+0.5*\$8):(0.866*\$7+0.289*\$8):(0.816*\$8) w p t '" . escape_bad($ph) . "'";
+		}
+	    }
+	}
+	else {
+	    die "Sorry, case not yet covered for plotting. The files phase_xxxx.dat may still be useful...";
+	    
+	}
+	print $gnh "\n";
+	if (exists $cmdline{"-1f"}) {
+	    copy_file_to_handle($gnh,"tielines.dat");
+	    unlink("tielines.dat");
+	    print $gnh "e\n";
+	    for my $ph (keys %phaseindex) {
+		my $filename="phase_" . $ph . ".dat";
+		copy_file_to_handle($gnh,$filename);
+		unlink($filename);
+		print $gnh "e\n";
+	    }
+	}
+	print $gnh "pause -1\n";
+	close($gnh);
+	print "You can now run:\n gnuplot ocplotpd.gnu\n";
+    }
+}
diff --git a/src/ocutil b/src/ocutil
new file mode 100755
index 0000000..b0ac6ec
--- /dev/null
+++ b/src/ocutil
@@ -0,0 +1,19 @@
+#!/bin/bash
+#!/bin/bash
+awk '{
+  maxlen=80;
+  minlen=5;
+  line=$0;
+  while (length(line)>maxlen) {
+    cut=maxlen;
+    while (1) {
+      while (cut>minlen && index(" -+",substr(line,cut,1)) == 0) {cut--;}
+      if (cut<=minlen) {cut=maxlen; break;}
+      if(substr(line,cut-1,1)!="E") break;
+      cut--;
+    }
+    print substr(line,1,cut-1);
+    line="    " substr(line,cut);
+  }
+  print line;
+}'
diff --git a/src/oldmpi.hh b/src/oldmpi.hh
new file mode 100644
index 0000000..9604941
--- /dev/null
+++ b/src/oldmpi.hh
@@ -0,0 +1,25 @@
+/*
+inline int MyMPI_Send(Real *pbuf, int dest, int tag, MPI_Comm comm) {return MPI_Send(pbuf,1,MPI_DOUBLE,dest,tag,comm);}
+inline int MyMPI_Send(int  *pbuf, int dest, int tag, MPI_Comm comm) {return MPI_Send(pbuf,1,MPI_INT,   dest,tag,comm);}
+inline int MyMPI_Recv(Real *pbuf, int src,  int tag, MPI_Comm comm, MPI_Status *status) {return MPI_Recv(pbuf,1,MPI_DOUBLE,src,tag,comm,status);}
+inline int MyMPI_Recv(int  *pbuf, int src,  int tag, MPI_Comm comm, MPI_Status *status) {return MPI_Recv(pbuf,1,MPI_INT,   src,tag,comm,status);}
+
+inline int MyMPI_Send(Array<Real> *pbuf, int dest, int tag, MPI_Comm comm) {return MPI_Send(pbuf->get_buf(),pbuf->get_size(),MPI_DOUBLE,dest,tag,comm);}
+inline int MyMPI_Send(Array<int>  *pbuf, int dest, int tag, MPI_Comm comm) {return MPI_Send(pbuf->get_buf(),pbuf->get_size(),MPI_INT,   dest,tag,comm);}
+
+inline int MyMPI_Recv(Array<Real> *pbuf, int src,  int tag, MPI_Comm comm, MPI_Status *status) {
+  MPI_Probe(src,tag,comm,status);
+  int len;
+  MPI_Get_count(status, MPI_DOUBLE, &len);
+  pbuf->resize(len);
+  return MPI_Recv(pbuf->get_buf(),len,MPI_DOUBLE,src,tag,comm,status);
+}
+
+inline int MyMPI_Recv(Array<int>  *pbuf, int src,  int tag, MPI_Comm comm, MPI_Status *status) {
+  MPI_Probe(src,tag,comm,status);
+  int len;
+  MPI_Get_count(status, MPI_INT, &len);
+  pbuf->resize(len);
+  return MPI_Recv(pbuf->get_buf(),len,MPI_INT,   src,tag,comm,status);
+}
+*/
diff --git a/src/opti.c++ b/src/opti.c++
new file mode 100644
index 0000000..4b27d8f
--- /dev/null
+++ b/src/opti.c++
@@ -0,0 +1,323 @@
+#include "opti.hh"
+
+OptimizerParam::OptimizerParam(void) {
+  gradtol=1e-3;
+  trialstep=0.1;
+  maxstep=5.0;
+  multline=2.0;
+  maxbrakline=5;
+  maxitline=5;
+  maxitcg=50;
+  badstrike=1;
+  itreset=0;
+}
+
+OptimizerParam::OptimizerParam(const  OptimizerParam &a) {
+  gradtol=a.gradtol;
+  trialstep=a.trialstep;
+  maxstep=a.maxstep;
+  multline=a.multline;
+  maxbrakline=a.maxbrakline;
+  maxitline=a.maxitline;
+  maxitcg=a.maxitcg;
+  badstrike=a.badstrike;
+  itreset=a.itreset;
+}
+
+void OptimizerParam::operator = (const  OptimizerParam &a) {
+  gradtol=a.gradtol;
+  trialstep=a.trialstep;
+  maxstep=a.maxstep;
+  multline=a.multline;
+  maxbrakline=a.maxbrakline;
+  maxitline=a.maxitline;
+  maxitcg=a.maxitcg;
+  badstrike=a.badstrike;
+  itreset=a.itreset;
+}
+
+FunctionAlongLine::FunctionAlongLine(const Array<Real> &_org, const Array<Real> &_dir,  FunctionWithGrad *_pfunc): Function1DWithGrad(), org(_org), dir(_dir) {
+  pfunc=_pfunc;
+  val=pfunc->get_val();
+  Array<Real> vgrad;
+  pfunc->get_grad(&vgrad);
+  grad=inner_product(vgrad,dir);
+}
+
+void FunctionAlongLine::scalar_to_vector(Array<Real> *px, Real u) {
+  product(px,dir,u);
+  sum(px,*px,org);
+}
+
+void FunctionAlongLine::set_arg(Real u) {
+  Array<Real> x;
+  scalar_to_vector(&x,u);
+  pfunc->set_arg(x);
+  val=pfunc->get_val();
+  Array<Real> vgrad;
+  pfunc->get_grad(&vgrad);
+  grad=inner_product(vgrad,dir);
+}
+
+FunctionAlongGreatCircle::FunctionAlongGreatCircle(const Array<Real> &_org, const Array<Real> &_dir,  FunctionWithGrad *_pfunc): Function1DWithGrad(), org(_org), dir(_dir) {
+  pfunc=_pfunc;
+  val=pfunc->get_val();
+  Array<Real> vgrad;
+  pfunc->get_grad(&vgrad);
+  grad=inner_product(vgrad,dir);
+  cdir=norm(org)/norm(dir);
+}
+
+void FunctionAlongGreatCircle::scalar_to_vector(Array<Real> *px, Real u) {
+  Array<Real> y;
+  product(px,org,cos(u));
+  product(&y,dir,sin(u)*cdir);
+  sum(px,*px,y);
+}
+
+void FunctionAlongGreatCircle::set_arg(Real u) {
+  Array<Real> x;
+  scalar_to_vector(&x,u);
+  pfunc->set_arg(x);
+  val=pfunc->get_val();
+  Array<Real> vgrad;
+  pfunc->get_grad(&vgrad);
+  Array<Real> dx;
+  scalar_to_vector(&dx,u+M_PI/2.);
+  product(&dx,dx,1./cdir);
+  grad=inner_product(vgrad,dx);
+}
+
+int min_func1d(Real *px, const OptimizerParam &param, Function1DWithGrad *pfunc) {
+  Real a,b;
+  b=*px;
+  a=b;
+  Real dfb=pfunc->get_grad(); // at *px;
+  if (fabs(dfb)<param.gradtol) {
+    cout << "1d min found immediately" << endl;
+    return 1;
+  }
+  Real sdf0=sgn(dfb);
+  Real dfa=0.;
+  Real curstep=param.trialstep;
+  int it;
+  for (it=0; it<param.maxbrakline; it++) {
+    cout << "trialbracket\n";
+    cout << "a= " << a << " dfa= " << dfa << endl;
+    cout << "b= " << b << " dfb= " << dfb << endl;
+    Real dx;
+    if (fabs(dfb)<fabs(dfa)) {
+      dx=min(1.5*fabs(dfb)*fabs(a-b)/(fabs(dfa)-fabs(dfb)),param.trialstep*param.maxstep);
+      cout << "smart_bracket_guess\n";
+    }
+    else {
+      dx=curstep;
+      curstep*=param.multline;
+      curstep=min(curstep,param.trialstep*param.maxstep);
+    }
+    a=b;
+    dfa=dfb;
+    b+=-dx*sdf0;
+    pfunc->set_arg(b);
+    dfb=pfunc->get_grad();
+    if (fabs(dfb)<param.gradtol) {
+      cout << "found line min at " << b << " dfx= " << dfb << endl;
+      *px=b;
+      return 1;
+    }
+    if (dfb*sdf0<-param.gradtol) {
+      cout << "found bracket:\n";
+      cout << "a= " << a << " dfa= " << dfa << endl;
+      cout << "b= " << b << " dfb= " << dfb << endl;
+      break;
+    }
+  }
+  if (it==param.maxbrakline) {
+    *px=b;
+    cout << "Too many iterations in bracketing." << endl;
+    return 0;
+  }
+  int badstrike=param.badstrike;
+  Real dfx;
+  for (it=0; it<param.maxitline; it++) {
+    Real z=dfb/(dfb-dfa);
+    Real x=a*z+b*(1-z);
+    if (z<0.25 || z>0.75) {
+      if (badstrike>0) {
+	badstrike--;
+	cout << "badstrike forgiven\n";
+      }
+      else {
+	cout << "midpoint" << endl;
+	x=(a+b)/2.;
+      }
+    }
+    pfunc->set_arg(x);
+    dfx=pfunc->get_grad();
+    cout << "a= " << a << " dfa= " << dfa << endl;
+    cout << "x= " << x << " dfx= " << dfx << endl;
+    cout << "b= " << b << " dfb= " << dfb << endl;
+    *px=x;
+    if (fabs(dfx)<param.gradtol) {
+      cout << "found line min at " << x << " dfx= " << dfx << endl;
+      return 1;
+    }
+    if (dfx*dfa<0) {
+      b=x;
+      dfb=dfx;
+    }
+    else {
+      a=x;
+      dfa=dfx;
+    }
+  }
+  if (fabs(dfa)<fabs(dfx)) {
+    *px=a;
+    dfx=dfa;
+  }
+  if (fabs(dfb)<fabs(dfx)) {
+    *px=b;
+    dfx=dfb;
+  }
+  cout << "Too many iterations in bisection, taking x= " << *px << " dfx= " << dfx << endl;
+  return 0;
+}
+
+void line_search(Array<Real> *px, const Array<Real> &dir, const OptimizerParam &param, FunctionWithGrad *pfunc) {
+  Array<Real> ndir(dir);
+  normalize(&ndir);
+  Array<Real> org(*px);
+  FunctionAlongLine func1d(org,ndir,pfunc);
+  Real u=0.;
+  min_func1d(&u,param,&func1d);
+  func1d.scalar_to_vector(px,u);
+}
+
+void great_circle_search(Array<Real> *px, const Array<Real> &dir, const OptimizerParam &param, FunctionWithGrad *pfunc) {
+  Array<Real> ndir(dir);
+  normalize(&ndir);
+  Array<Real> org(*px);
+  FunctionAlongGreatCircle func1d(org,ndir,pfunc);
+  Real u=0.;
+  min_func1d(&u,param,&func1d);
+  func1d.scalar_to_vector(px,u);
+}
+
+
+int conjugate_gradient(Array<Real> *px, const OptimizerParam &_param, FunctionWithGrad *pfunc) {
+  OptimizerParam param(_param);
+  if (param.itreset==0) {param.itreset=px->get_size();}
+  pfunc->set_arg(*px);
+  Array<Real> dir,olddir;
+  pfunc->get_grad(&dir);
+  product(&dir,dir,-1.);
+  olddir=dir;
+  int itreset=0;
+  for (int it=0; it<param.maxitcg; it++) {
+    Array<Real> dx(*px);
+    //cout << "LS\n";
+    //cout << "dir= "; tracev(dir);
+    param.gradtol/=sqrt((Real)px->get_size());
+    line_search(px,dir,param,pfunc);
+    param.gradtol=_param.gradtol;
+    cout << "CG_step " << it << endl;
+    diff(&dx,dx,*px);
+    Real ndx=norm(dx);
+    if (ndx!=0) {param.trialstep=min(ndx,_param.trialstep);}
+    //    if (fabs(pfunc->get_val()-curf)<tol) {return 1;}
+    //    curf=pfunc->get_val();
+    pfunc->get_grad(&dir);
+    product(&dir,dir,-1.);
+    //cout << "l_dir= "; tracev(dir);
+    cout << "l_gnorm= " << norm(dir) << endl;
+    if (norm(dir)<param.gradtol) {
+      return 1;
+    }
+    Array<Real> diffdir,betaolddir;
+    diff(&diffdir,dir,olddir);
+    Real beta=inner_product(dir,diffdir)/inner_product(olddir,olddir);
+    //Real beta=-inner_product(dir,diffdir)/inner_product(olddir,olddir);
+    itreset++;
+    if (beta<0 || itreset>param.itreset) {
+      cout << "CG Reset: beta=0" << endl;
+      beta=0.;
+      itreset=0;
+    }
+    product(&betaolddir,olddir,beta);
+    sum(&dir,dir,betaolddir);
+    olddir=dir;
+  }
+  cout << "Too many iteration in conjugate gradient" << endl;
+  return 0;
+}
+
+void ortho_project(Array<Real> *px, const Array<Real> &p, const Array<Real> &x) {
+  Real a=inner_product(p,x)/inner_product(p,p);
+  Array<Real> ap;
+  product(&ap,p,a);
+  diff(px,x,ap); //*px=x-p <p|x>/<p|p)>;
+}
+
+int conjugate_gradient_on_sphere(Array<Real> *px, const OptimizerParam &_param, FunctionWithGrad *pfunc) {
+  cout << "begin on_sphere" << endl;
+  OptimizerParam param(_param);
+  if (param.itreset==0) {param.itreset=px->get_size();}
+  pfunc->set_arg(*px);
+  //  Real curf=pfunc->get_val();
+  Array<Real> dir,olddir;
+  pfunc->get_grad(&dir);
+  product(&dir,dir,-1.);
+  ortho_project(&dir,*px,dir);
+  olddir=dir;
+  int itreset=0;
+  for (int it=0; it<param.maxitcg; it++) {
+    Array<Real> dx(*px);
+    param.gradtol/=sqrt((Real)px->get_size());
+    great_circle_search(px,dir,param,pfunc);
+    param.gradtol=_param.gradtol;
+    diff(&dx,dx,*px);
+    Real ndx=norm(dx);
+    if (ndx!=0) {param.trialstep=min(ndx/norm(*px),_param.trialstep);}
+    //    if (fabs(pfunc->get_val()-curf)<tol) {return 1;}
+    //    curf=pfunc->get_val();
+    pfunc->get_grad(&dir);
+    product(&dir,dir,-1.);
+    ortho_project(&dir,*px,dir);
+    //cout << "s_dir= "; tracev(dir);
+    cout << "s_gnorm= " << norm(dir) << endl;
+    if (norm(dir)<param.gradtol) {
+      cout << "end on_sphere" << endl;
+      return 1;
+    }
+    Array<Real> diffdir,betaolddir;
+    diff(&diffdir,dir,olddir);
+    Real beta=inner_product(dir,diffdir)/inner_product(olddir,olddir);
+    itreset++;
+    if (beta<0 || itreset>param.itreset || norm(dx)>norm(*px)) {
+      cout << "sCG Reset: beta=0" << endl;
+      beta=0.;
+      itreset=0;
+    }
+    product(&betaolddir,olddir,beta);
+    sum(&dir,dir,betaolddir);
+    ortho_project(&dir,*px,dir);
+    olddir=dir;
+
+    cout << "CG_on_sphere step " << it << endl;
+  }
+  cout << "Too many iteration in conjugate gradient on sphere" << endl;
+  return 0;
+}
+
+int steepest_descent(Array<Real> *px, const OptimizerParam &param, FunctionWithGrad *pfunc) {
+  for (int it=0; it<param.maxitcg; it++) {
+    cout << "Steepest_descent " << it << endl;
+    Array<Real> g;
+    pfunc->set_arg(*px);
+    pfunc->get_grad(&g);
+    if (norm(g)<param.gradtol) {return 1;}
+    product(&g,g,-param.trialstep);
+    sum(px,*px,g);
+  }
+  return 0;
+}
diff --git a/src/opti.hh b/src/opti.hh
new file mode 100644
index 0000000..b0d8fe5
--- /dev/null
+++ b/src/opti.hh
@@ -0,0 +1,78 @@
+#include "linalg.h"
+#ifndef __OPTI_H__
+#define __OPTI_H__
+
+class OptimizerParam {
+public: 
+  Real gradtol;
+  Real trialstep;
+  Real maxstep;
+  Real multline;
+  int maxbrakline;
+  int maxitline;
+  int maxitcg;
+  int badstrike;
+  int itreset;
+  OptimizerParam(void);
+  OptimizerParam(const  OptimizerParam &a);
+  void operator = (const  OptimizerParam &a);
+};
+
+class FunctionWithGrad {
+public:
+  virtual void set_arg(const Array<Real> &x) {}
+  virtual Real get_val(void) const {}
+  virtual void get_grad(Array<Real> *df) const {}
+};
+
+class Function1DWithGrad {
+public: 
+  virtual void set_arg(Real x) {}
+  virtual Real get_val(void) const {}
+  virtual Real get_grad(void) const {}
+};
+
+class FunctionAlongLine: public  Function1DWithGrad {
+  Array<Real> org;
+  Array<Real> dir;
+  FunctionWithGrad *pfunc;
+  Real val;
+  Real grad;
+public:
+  FunctionAlongLine(const Array<Real> &_org, const Array<Real> &_dir,  FunctionWithGrad *_pfunc);
+  virtual void scalar_to_vector(Array<Real> *px, Real u);
+  virtual void set_arg(Real u);
+  virtual Real get_val(void) const {return val;}
+  virtual Real get_grad(void) const {return grad;}
+};
+
+class FunctionAlongGreatCircle: public  Function1DWithGrad {
+  Array<Real> org;
+  Array<Real> dir;
+  Real cdir;
+  FunctionWithGrad *pfunc;
+  Real val;
+  Real grad;
+public:
+  FunctionAlongGreatCircle(const Array<Real> &_org, const Array<Real> &_dir,  FunctionWithGrad *_pfunc);
+  virtual void scalar_to_vector(Array<Real> *px, Real u);
+  virtual void set_arg(Real u);
+  virtual Real get_val(void) const {return val;}
+  virtual Real get_grad(void) const {return grad;}
+};
+
+int min_func1d(Real *px, const OptimizerParam &param, Function1DWithGrad *pfunc);
+
+void line_search(Array<Real> *px, const Array<Real> &dir, const OptimizerParam &param, FunctionWithGrad *pfunc);
+
+void great_circle_search(Array<Real> *px, const Array<Real> &dir, const OptimizerParam &param, FunctionWithGrad *pfunc);
+
+int conjugate_gradient(Array<Real> *px, const OptimizerParam &_param, FunctionWithGrad *pfunc);
+
+void ortho_project(Array<Real> *px, const Array<Real> &p, const Array<Real> &x);
+
+int conjugate_gradient_on_sphere(Array<Real> *px, const OptimizerParam &_param, FunctionWithGrad *pfunc);
+
+int steepest_descent(Array<Real> *px, const OptimizerParam &param, FunctionWithGrad *pfunc);
+
+#endif
diff --git a/src/parse.c++ b/src/parse.c++
new file mode 100644
index 0000000..8321363
--- /dev/null
+++ b/src/parse.c++
@@ -0,0 +1,506 @@
+#include <fstream.h>
+#include "parse.h"
+
+int is_eol(istream &file) {
+  if (file.eof()) return(1);
+  char c;
+  do {
+    file.get(c);
+    if (file.eof()) return(1);
+  } while (c==' ' || c=='\t');
+  file.putback(c);
+  return (c=='\n');
+}
+
+int isnumber(char c) {
+  return (isdigit(c) || strchr("-+.",c));
+}
+
+void read_cell(rMatrix3d *pcell, istream &file) {
+  rVector3d tmp;
+  file >> tmp;
+  char c;
+  do {
+    file.get(c);
+  } while ((c==' ' || c=='\t') && !file.eof());
+  if (file.eof()) return;
+  file.putback(c);
+  if (c!='\n') {
+    rVector3d length,angle;
+    length=tmp;
+    file >> angle;
+    calc_lattice_vectors(pcell,length,angle);
+  }
+  else {
+    pcell->set_column(0,tmp);
+    file >> tmp;
+    pcell->set_column(1,tmp);
+    file >> tmp;
+    pcell->set_column(2,tmp);
+  }
+}
+
+void parse_lattice_file(rMatrix3d *pcell, Array<rVector3d> *patom_pos, Array<int> *psite_type, Array<Arrayint> *psite_type_list, Array<AutoString> *patom_label, istream &file, rMatrix3d *paxes) {
+  char *delim=" \t,;/";
+  // read cell;
+  rMatrix3d axes;
+  read_cell(&axes,file);
+  for (int i=0; i<3; i++) {
+    rVector3d v;
+    file >> v;
+    pcell->set_column(i,axes*v);
+  }
+  if (paxes) {*paxes=axes;}
+
+  // read in atoms;
+  LinkedList<rVector3d> atom_pos_list;
+  LinkedList<ArrayAutoString> long_site_type_list;
+  while (1) {
+    rVector3d pos(MAXFLOAT,MAXFLOAT,MAXFLOAT);
+    file >> pos;
+    if (file.eof() || pos(0)==MAXFLOAT || !file) break;
+    pos=axes*pos;
+    char buf[MAX_LINE_LEN];
+    file.get(buf,MAX_LINE_LEN-1);
+    LinkedList<AutoString> site_types;
+    char *atom_begin=buf;
+    char *string_end=buf+strlen(buf);
+    while (atom_begin<string_end) {
+      while (strchr(delim,*atom_begin) && atom_begin<string_end) {atom_begin++;}
+      if (atom_begin==string_end) break;
+      char *atom_end=atom_begin;
+      while (!strchr(delim,*atom_end) && atom_begin<string_end) {atom_end++;}
+      *atom_end=0;
+/*
+      LinkedListIterator<AutoString> i(site_types);
+      while (i && strcmp(*i,atom_begin)<0) {i++;}
+      site_types.add(new AutoString(atom_begin),i);
+*/
+      site_types << new AutoString(atom_begin);
+      atom_begin=atom_end+1;
+    }
+    Array<AutoString> *parraystring=new Array<AutoString>();
+    LinkedList_to_Array(parraystring,site_types);
+
+    LinkedListIterator<ArrayAutoString> i_atom(long_site_type_list);
+    LinkedListIterator<rVector3d> i_pos(atom_pos_list);
+    while (i_atom && i_atom->get_size() >= parraystring->get_size()) {
+      i_atom++;
+      i_pos++;
+    }
+    long_site_type_list.add(parraystring,i_atom);
+    atom_pos_list.add(new rVector3d(pos),i_pos);
+  }
+
+  // make atom label list;
+  LinkedList<AutoString> atom_label_list;
+  LinkedListIterator<ArrayAutoString> i_atom(long_site_type_list);
+  for (; i_atom; i_atom++) {
+    for (int at=0; at<i_atom->get_size(); at++) {
+      LinkedListIterator<AutoString> i_label(atom_label_list);
+      while (i_label && strcmp(*i_label,(*i_atom)(at))<0) {i_label++;}
+      if (!i_label || strcmp(*i_label,(*i_atom)(at))!=0) {
+        atom_label_list.add(new AutoString((*i_atom)(at)),i_label);
+      }
+    }
+  }
+
+  // convert string to int in the long site type list;
+  LinkedListIterator<ArrayAutoString> il(long_site_type_list);
+  LinkedList<Arrayint> long_int_site_type_list;
+  for ( ; il; il++) {
+    Array<int> *ptype_list=new Array<int>(il->get_size());
+    for (int at=0; at<ptype_list->get_size(); at++) {
+      LinkedListIterator<AutoString> i_label(atom_label_list);
+      int which_type=0;
+      while (i_label && strcmp(*i_label,(*il)(at))!=0) {i_label++; which_type++;}
+      (*ptype_list)(at)=which_type;
+    }
+    long_int_site_type_list << ptype_list;
+  }
+
+  // create short site type list by removing duplicates;
+  LinkedList<Arrayint> short_int_site_type_list;
+  LinkedListIterator<Arrayint> ili(long_int_site_type_list);
+  for ( ; ili; ili++) {
+    LinkedListIterator<Arrayint> is(short_int_site_type_list);
+    while (is && (*is)!=(*ili)) {is++;}
+    if (!is) {
+      short_int_site_type_list << new Array<int>(*ili);
+    }
+  }
+
+  // convert site type to int;
+  LinkedList<int> int_site_type;
+  ili.init(long_int_site_type_list);
+  for ( ; ili; ili++) {
+    LinkedListIterator<Arrayint> is(short_int_site_type_list);
+    int which_type=0;
+    while ((*is)!=(*ili)) {is++; which_type++;}
+    int_site_type << new int(which_type);
+  }
+
+  // make arrays from linked lists;
+  LinkedList_to_Array(patom_pos,atom_pos_list);
+  LinkedList_to_Array(psite_type,int_site_type);
+  LinkedList_to_Array(psite_type_list,short_int_site_type_list);
+  LinkedList_to_Array(patom_label,atom_label_list);
+}
+
+void parse_rndstr_file(rMatrix3d *pcell, Array<rVector3d> *patom_pos, Array<int> *psite_type, Array<Array<Real> > *pprob, Array<Arrayint> *psite_type_list, Array<AutoString> *patom_label, istream &file, rMatrix3d *paxes) {
+  char *delim=" \t,;/";
+  char *numbersdot="0123456789.";
+  char *eqdelim="=:\t,;/";
+  // read cell;
+  rMatrix3d axes;
+  read_cell(&axes,file);
+  for (int i=0; i<3; i++) {
+    rVector3d v;
+    file >> v;
+    pcell->set_column(i,axes*v);
+  }
+  if (paxes) {*paxes=axes;}
+
+  // read in atoms;
+  LinkedList<rVector3d> atom_pos_list;
+  LinkedList<Array<Real> > prob_list;
+  LinkedList<ArrayAutoString> long_site_type_list;
+  while (1) {
+    rVector3d pos(MAXFLOAT,MAXFLOAT,MAXFLOAT);
+    file >> pos;
+    if (file.eof() || pos(0)==MAXFLOAT || !file) break;
+    pos=axes*pos;
+    char buf[MAX_LINE_LEN];
+    file.get(buf,MAX_LINE_LEN-1);
+    LinkedList<AutoString> site_types;
+    LinkedList<Real> atomprob;
+    char *atom_begin=buf;
+    char *string_end=buf+strlen(buf);
+    while (atom_begin<string_end) {
+      while (strchr(delim,*atom_begin) && atom_begin<string_end) {atom_begin++;}
+      if (atom_begin==string_end) break;
+      char *atom_end=atom_begin;
+      while (!strchr(eqdelim,*atom_end) && atom_begin<string_end) {atom_end++;}
+      *atom_end=0;
+      site_types << new AutoString(atom_begin);
+      atom_begin=atom_end+1;
+      if (atom_begin>string_end) {atom_begin=string_end;}
+      while (strchr(numbersdot,*atom_end) && atom_begin<string_end) {atom_end++;}
+      *atom_end=0;
+      istrstream probstr(atom_begin);
+      Real prob=-1;
+      probstr >> prob;
+      if (prob==-1) {prob=1.;}
+      atomprob << new Real(prob);
+      atom_begin=atom_end+1;
+    }
+    Array<AutoString> *parraystring=new Array<AutoString>();
+    LinkedList_to_Array(parraystring,site_types);
+    Array<Real> *parrayatomprob=new Array<Real>();
+    LinkedList_to_Array(parrayatomprob,atomprob);
+
+    LinkedListIterator<ArrayAutoString> i_atom(long_site_type_list);
+    LinkedListIterator<rVector3d> i_pos(atom_pos_list);
+    LinkedListIterator<Array<Real> > i_prob(prob_list);
+    while (i_atom && i_atom->get_size() >= parraystring->get_size()) {
+      i_atom++;
+      i_pos++;
+      i_prob++;
+    }
+    long_site_type_list.add(parraystring,i_atom);
+    atom_pos_list.add(new rVector3d(pos),i_pos);
+    prob_list.add(parrayatomprob,i_prob);
+  }
+
+  // make atom label list;
+  LinkedList<AutoString> atom_label_list;
+  LinkedListIterator<ArrayAutoString> i_atom(long_site_type_list);
+  for (; i_atom; i_atom++) {
+    for (int at=0; at<i_atom->get_size(); at++) {
+      LinkedListIterator<AutoString> i_label(atom_label_list);
+      while (i_label && strcmp(*i_label,(*i_atom)(at))<0) {i_label++;}
+      if (!i_label || strcmp(*i_label,(*i_atom)(at))!=0) {
+        atom_label_list.add(new AutoString((*i_atom)(at)),i_label);
+      }
+    }
+  }
+
+  // convert string to int in the long site type list;
+  LinkedListIterator<ArrayAutoString> il(long_site_type_list);
+  LinkedList<Arrayint> long_int_site_type_list;
+  for ( ; il; il++) {
+    Array<int> *ptype_list=new Array<int>(il->get_size());
+    for (int at=0; at<ptype_list->get_size(); at++) {
+      LinkedListIterator<AutoString> i_label(atom_label_list);
+      int which_type=0;
+      while (i_label && strcmp(*i_label,(*il)(at))!=0) {i_label++; which_type++;}
+      (*ptype_list)(at)=which_type;
+    }
+    long_int_site_type_list << ptype_list;
+  }
+
+  // create short site type list by removing duplicates;
+  LinkedList<Arrayint> short_int_site_type_list;
+  LinkedListIterator<Arrayint> ili(long_int_site_type_list);
+  for ( ; ili; ili++) {
+    LinkedListIterator<Arrayint> is(short_int_site_type_list);
+    while (is && (*is)!=(*ili)) {is++;}
+    if (!is) {
+      short_int_site_type_list << new Array<int>(*ili);
+    }
+  }
+
+  // convert site type to int;
+  LinkedList<int> int_site_type;
+  ili.init(long_int_site_type_list);
+  for ( ; ili; ili++) {
+    LinkedListIterator<Arrayint> is(short_int_site_type_list);
+    int which_type=0;
+    while ((*is)!=(*ili)) {is++; which_type++;}
+    int_site_type << new int(which_type);
+  }
+
+  // make arrays from linked lists;
+  LinkedList_to_Array(patom_pos,atom_pos_list);
+  LinkedList_to_Array(psite_type,int_site_type);
+  LinkedList_to_Array(pprob,prob_list);
+  LinkedList_to_Array(psite_type_list,short_int_site_type_list);
+  LinkedList_to_Array(patom_label,atom_label_list);
+}
+
+int parse_structure_file(rMatrix3d *pcell, Array<rVector3d> *patom_pos, Array<int> *patom_type, const Array<AutoString> &atom_label, istream &file, rMatrix3d *paxes) {
+  // read cell;
+  rMatrix3d axes;
+  read_cell(&axes,file);
+  for (int i=0; i<3; i++) {
+    rVector3d v;
+    file >> v;
+    pcell->set_column(i,axes*v);
+  }
+  if (paxes) {*paxes=axes;}
+
+  // read in atoms;
+  LinkedList<rVector3d> atom_pos_list;
+  LinkedList<int> atom_type_list;
+  while (1) {
+    rVector3d pos(MAXFLOAT,MAXFLOAT,MAXFLOAT);
+    file >> pos;
+    if (file.eof() || pos(1)==MAXFLOAT || !file) break;
+    pos=axes*pos;
+    atom_pos_list << new rVector3d(pos);
+    char c;
+    do {
+      file.get(c);
+    } while (strchr(" \t",c) && !file.eof());
+    if (file.eof()) {ERRORQUIT("Unexpected end of file in structure file");}
+    file.putback(c);
+    char buf[MAX_LINE_LEN];
+    file.get(buf,MAX_LINE_LEN-1);
+    char *end_label=buf;
+    while (end_label<buf+strlen(buf) && !strchr(" \t",*end_label)) {end_label++;}
+    *end_label=0;
+    int i;
+    for (i=0; i<atom_label.get_size(); i++) {
+      if (strcmp(buf,atom_label(i))==0) {
+	atom_type_list << new int(i);
+	break;
+      }
+    }
+    if (i==atom_label.get_size()) {
+      cerr << "Unknown atom label: " << buf << endl;
+      return 0;
+    }
+  }
+  // make arrays from linked lists;
+  LinkedList_to_Array(patom_pos,atom_pos_list);
+  LinkedList_to_Array(patom_type,atom_type_list);
+  return 1;
+}
+
+int fix_atom_type(Structure *pstr, const Structure &lat, const Array<Arrayint> &site_type_list, int drop_fixed_site) {
+  for (int i=0; i<pstr->atom_type.get_size(); i++) {
+    int site_index=which_atom(lat.atom_pos,pstr->atom_pos(i),!lat.cell);
+    if (site_index==-1) return 0;
+    int site_type=lat.atom_type(site_index);
+    int j;
+    for (j=0; j<site_type_list(site_type).get_size(); j++) {
+      if (pstr->atom_type(i)==site_type_list(site_type)(j)) {
+        pstr->atom_type(i)=j;
+        break;
+      }
+    }
+    if (j==site_type_list(site_type).get_size()) return 0;
+  }
+  if (drop_fixed_site) {
+    LinkedList<rVector3d> pos_list;
+    LinkedList<int> type_list;
+    for (int i=0; i<pstr->atom_pos.get_size(); i++) {
+      if (site_type_list(lat.atom_type(which_atom(lat.atom_pos,pstr->atom_pos(i),!lat.cell))).get_size()>1) {
+	pos_list << new rVector3d(pstr->atom_pos(i));
+	type_list << new int(pstr->atom_type(i));
+      }
+    }
+    LinkedList_to_Array(&pstr->atom_pos,pos_list);
+    LinkedList_to_Array(&pstr->atom_type,type_list);
+  }
+  return 1;
+}
+
+int fix_atom_type(Structure *pstr, const Array<Arrayint> &site_type_list) {
+  int bad=0;
+  for (int i=0; i<pstr->atom_type.get_size(); i++) {
+    if (site_type_list(pstr->atom_type(i)).get_size()!=1) {bad=1;}
+    pstr->atom_type(i)=site_type_list(pstr->atom_type(i))(0);
+  }
+  return bad;
+}
+
+void write_axes(const rMatrix3d &axes, ostream &file, int doabc) {
+  if (doabc) {
+    rVector3d l,ang;
+    calc_lattice_vectors(&l,&ang,axes);
+    file << l << " " << ang << endl;
+  }
+  else {
+    for (int i=0; i<3; i++) {
+      file << axes.get_column(i) << endl;
+    }
+  }
+}
+
+void write_structure(const Structure &str, const Structure &lat,
+		     const Array<Arrayint> &site_type_list, const Array<AutoString> &atom_label, const rMatrix3d &axes, ostream &file, int doabc) {
+  rMatrix3d iaxes=!axes;
+  write_axes(axes,file,doabc);
+  rMatrix3d frac_cell=iaxes*str.cell;
+  for (int i=0; i<3; i++) {
+    file << frac_cell.get_column(i) << endl;
+  }
+  for (int i=0; i<str.atom_pos.get_size(); i++) {
+    int site_in_cell=which_atom(lat.atom_pos,str.atom_pos(i),!lat.cell);
+    file << (iaxes*str.atom_pos(i)) << " " << atom_label(site_type_list(lat.atom_type(site_in_cell))(str.atom_type(i))) << endl;
+  }
+}
+
+void write_structure(const Structure &str, const Array<AutoString> &atom_label, const rMatrix3d &axes, ostream &file, int doabc) {
+  rMatrix3d iaxes=!axes;
+  write_axes(axes,file,doabc);
+  rMatrix3d frac_cell=iaxes*str.cell;
+  for (int i=0; i<3; i++) {
+    file << frac_cell.get_column(i) << endl;
+  }
+  for (int i=0; i<str.atom_pos.get_size(); i++) {
+    file << (iaxes*str.atom_pos(i)) << " " << atom_label(str.atom_type(i)) << endl;
+  }
+}
+
+void skip_to_next_structure(istream &strfile) {
+  strfile.clear();
+  char c;
+  while (!strfile.eof()) {
+    c=strfile.get();
+    if (isnumber(c)) break;
+  }
+  if (!strfile.eof()) {strfile.putback(c);}
+}
+
+void write_lattice(const Structure &lat,
+		     const Array<Arrayint> &site_type_list, const Array<AutoString> &atom_label, const rMatrix3d &axes, ostream &file, int doabc) {
+  rMatrix3d iaxes=!axes;
+  write_axes(axes,file,doabc);
+  rMatrix3d frac_cell=iaxes*lat.cell;
+  for (int i=0; i<3; i++) {
+    file << frac_cell.get_column(i) << endl;
+  }
+  for (int i=0; i<lat.atom_pos.get_size(); i++) {
+    file << (iaxes*lat.atom_pos(i)) << " ";
+    for (int j=0; j<site_type_list(lat.atom_type(i)).get_size(); j++) {
+      if (j!=0) {
+	file  << ",";
+      }
+      file << atom_label(site_type_list(lat.atom_type(i))(j));
+    }
+    file << endl;
+  }
+}
+
+Real read_clusters_and_eci(LinkedList<Cluster> *clusterlist, LinkedList<Real> *ecilist,
+                           istream &clusterfile, istream &ecifile, const rMatrix3d &axes) {
+   Real maxlen=0.;
+    while (1) {
+      Real mult;
+      clusterfile >> mult;
+      if (clusterfile.eof()) break;
+      Real len;
+      clusterfile >> len;
+      int nbpt;
+      clusterfile >> nbpt;
+      clusterfile.get();
+      Cluster *pcluster=new Cluster(nbpt);
+      for (int j=0; j<nbpt; j++) {
+        char buf[MAX_LINE_LEN];
+	buf[0]=0;
+	while (strlen(buf)==0) {
+	  clusterfile.get(buf,MAX_LINE_LEN-1);
+	  clusterfile.get();
+	}
+	  istrstream line(buf);
+        line >> (*pcluster)(j);
+        (*pcluster)(j)=axes*((*pcluster)(j));
+      }
+      (*clusterlist) << pcluster;
+      maxlen=MAX(maxlen,get_cluster_length(*pcluster));
+      if (ecilist) {
+	Real cur_eci;
+	ecifile >> cur_eci;
+	(*ecilist) << new Real(cur_eci);
+      }
+    }
+  return maxlen;
+}
+
+Real read_clusters_and_eci(LinkedList<MultiCluster> *clusterlist, LinkedList<Real> *ecilist,
+                           istream &clusterfile, istream &ecifile, const rMatrix3d &axes) {
+   Real maxlen=0.;
+    while (1) {
+      Real mult;
+      clusterfile >> mult;
+      if (clusterfile.eof()) break;
+      Real len;
+      clusterfile >> len;
+      int nbpt;
+      clusterfile >> nbpt;
+      clusterfile.get();
+      MultiCluster *pcluster=new MultiCluster(nbpt);
+      for (int j=0; j<nbpt; j++) {
+        char buf[MAX_LINE_LEN];
+	buf[0]=0;
+	while (strlen(buf)==0) {
+	  clusterfile.get(buf,MAX_LINE_LEN-1);
+	  clusterfile.get();
+	}
+	istrstream line(buf);
+        line >> pcluster->clus(j);
+        pcluster->clus(j)=axes*(pcluster->clus(j));
+        line >> pcluster->site_type(j) >> pcluster->func(j);
+	  if (!line) {
+          pcluster->site_type(j)=0;
+          pcluster->func(j)=0;
+	  }
+      }
+      (*clusterlist) << pcluster;
+      maxlen=MAX(maxlen,get_cluster_length(pcluster->clus));
+      if (ecilist) {
+	Real cur_eci;
+	ecifile >> cur_eci;
+	(*ecilist) << new Real(cur_eci);
+      }
+    }
+  return maxlen;
+}
+
+int file_exists(const char *filename) {
+  ifstream file(filename);
+  if (file) {return 1;} else {return 0;}
+}
+
diff --git a/src/parse.hh b/src/parse.hh
new file mode 100644
index 0000000..b9d2e4a
--- /dev/null
+++ b/src/parse.hh
@@ -0,0 +1,161 @@
+#ifndef _PARSE_H_
+#define _PARSE_H_
+
+#include <iostream.h>
+#include <strstream.h>
+#include <ctype.h>
+#include "xtalutil.h"
+#include "stringo.h"
+#include "clus_str.h"
+#include "linalg.h"
+#include "gceutil.h"
+#include "getvalue.h"
+
+typedef Array<AutoString> ArrayAutoString;
+typedef Array<int> Arrayint;
+
+int is_eol(istream &file);
+
+int isnumber(char c);
+
+void read_cell(rMatrix3d *pcell, istream &file);
+
+// reads in a lattice from a file;
+// IN:
+//  file: any input stream (including cin). the format is:
+//
+//   First, the coordinate system is specified, either as
+//    a b c alpha beta gamma
+//   or as:
+//    ax ay az
+//    bx by bz
+//    cx cy cz
+//   Then the lattice vectors are listed, expressed in the coordinate system just defined:
+//    ua ub uc
+//    va vb vc
+//    wa wb wc
+//   Finally, atom positions and atomic symbols are given, expressed in the same coordinate system
+//   as the lattice vectors:
+//    atom1a atom1b atom1c atom1type1,atom1type2,etc.
+//    atom2a atom2b atom2c atom2type2,atom2type2,etc.
+//    etc.
+// OUT:
+//  pcell: Each column of this matrix contains a lattice vector in cartesian;
+//  patom_pos: cartesian positions of each atom;
+//  psite_type: for each atom, index into *psite_site_type;
+//  psite_type_list: an array of indices into *patom_label;
+//  patom_label: an array of atomic symbols describing each type of atom;
+//  paxes: (optional) the coordinate system specified at the beginning of the file
+//   (one lattice vector per column);
+//
+// An example:
+//  The fcc lattice for the MgO-CaO system:
+//   3.2 3.2 3.2 90 90 90
+//   0   0.5 0.5
+//   0.5 0   0.5
+//   0.5 0.5 0
+//   0 0 0 Ca,Mg
+//   0.5 0.5 0.5 O
+//  then the variables are initialized as follows:
+//  *pcell:
+//    0   1.6 1.6
+//    1.6 0   1.6
+//    1.6 1.6 0
+//  *patom_pos:
+//    0   0   0
+//    1.6 1.6 1.6
+//  *psite_type:
+//    0 1
+//  *psite_type_list
+//    0 1
+//    2
+//  *patom_label:
+//   Ca Mg O
+// End of example;
+
+void parse_lattice_file(rMatrix3d *pcell, Array<rVector3d> *patom_pos, Array<int> *psite_type, Array<Arrayint> *psite_type_list, Array<AutoString> *patom_label, istream &file, rMatrix3d *paxes=NULL);
+// variant that reads occupations (probabilities) - experimental ;
+void parse_rndstr_file(rMatrix3d *pcell, Array<rVector3d> *patom_pos, Array<int> *psite_type, Array<Array<Real> > *pprob, Array<Arrayint> *psite_type_list, Array<AutoString> *patom_label, istream &file, rMatrix3d *paxes);
+
+// reads in a structure from a file;
+// IN:
+//  atom_label: An array of atomic symbols describing each type of atom that will appear in the file;
+//  file: any input stream (including cin). the format is:
+//
+//   First, the coordinate system is specified, either as
+//    a b c alpha beta gamma
+//   or as:
+//    ax ay az
+//    bx by bz
+//    cx cy cz
+//   Then the lattice vectors are listed, expressed in the coordinate system just defined:
+//    ua ub uc
+//    va vb vc
+//    wa wb wc
+//   Finally, atom positions and atomic symbol are given, expressed in the same coordinate system
+//   as the lattice vectors:
+//    atom1a atom1b atom1c atom1type
+//    atom2a atom2b atom2c atom2type
+//    etc.
+// OUT:
+//  pcell: Each column of this matrix contains a lattice vector in cartesian;
+//  patom_pos: cartesian positions of each atom;
+//  patom_type: an array of indices into atom_label;
+//  paxes: (optional) the coordinate system specified at the beginning of the file
+//   (one lattice vector per column);
+//  it return 1 upon successeful completion and 0 otherwise;
+//
+// An example (continued from above):
+//  Pure CaO in the MgO-CaO system:
+//   3.2 3.2 3.2 90 90 90
+//   0   0.5 0.5
+//   0.5 0   0.5
+//   0.5 0.5 0
+//   0 0 0 Ca
+//   0.5 0.5 0.5 O
+//  then the variables are initialized as follows:
+//  *pcell:
+//    0   1.6 1.6
+//    1.6 0   1.6
+//    1.6 1.6 0
+//  *patom_pos:
+//    0   0   0
+//    1.6 1.6 1.6
+//  *patom_type:
+//    0
+//  (assuming the atom_label contains):
+//   Ca Mg O
+// End of example;
+int parse_structure_file(rMatrix3d *pcell, Array<rVector3d> *patom_pos, Array<int> *patom_type, const Array<AutoString> &atom_label, istream &file, rMatrix3d *paxes=NULL);
+
+// takes a structure as read by parse_structure_file and makes it conform;
+// to the same standard as parse_lattice_file.;
+// It converts a pstr->atom_type that contains indices into atom_label;
+// into a  pstr->atom_type that contains indices into site_type_list.;
+// ARG:
+//  pstr: (IN/OUT) structure to fix (as read by parse_structure_file);
+//  lat: (IN) a lattice (as read by parse_lattice_file);
+//  site_type_list: (IN) (as read by parse_lattice_file);
+//  it return 1 upon successeful completion and 0 otherwise;
+int fix_atom_type(Structure *pstr, const Structure &lat, const Array<Arrayint> &site_type_list, int drop_fixed_site);
+// simple version of the above if only one atom type per site is possible;
+int fix_atom_type(Structure *pstr, const Array<Arrayint> &site_type_list);
+
+void write_axes(const rMatrix3d &axes, ostream &file, int doabc);
+
+void write_structure(const Structure &str, const Structure &lat,
+		     const Array<Arrayint> &site_type_list, const Array<AutoString> &atom_label, const rMatrix3d &axes, ostream &file, int doabc=0);
+void write_structure(const Structure &str, const Array<AutoString> &atom_label, const rMatrix3d &axes, ostream &file, int doabc=0);
+
+void skip_to_next_structure(istream &strfile);
+
+void write_lattice(const Structure &lat, const Array<Arrayint> &site_type_list, const Array<AutoString> &atom_label, const rMatrix3d &axes, ostream &file, int doabc=0);
+
+Real read_clusters_and_eci(LinkedList<Cluster> *clusterlist, LinkedList<Real> *ecilist,
+                           istream &clusterfile, istream &ecifile, const rMatrix3d &axes);
+Real read_clusters_and_eci(LinkedList<MultiCluster> *clusterlist, LinkedList<Real> *ecilist,
+                           istream &clusterfile, istream &ecifile, const rMatrix3d &axes);
+
+int file_exists(const char *filename);
+
+#endif
diff --git a/src/parseineq.c++ b/src/parseineq.c++
new file mode 100644
index 0000000..a74be6c
--- /dev/null
+++ b/src/parseineq.c++
@@ -0,0 +1,39 @@
+void read_inequalities(LinkedList<LinearInequality> *ineq_list, const Array<AutoString> &label, istream &s) {
+  while (!s.eof()) {
+    char dir;
+    while (1) {
+      LinearInequality ineq(label.get_size()+1);
+      zero_array(&(ineq.v));
+      Real a;
+      s >> a;
+      skip_delim(s,"* \t\n");
+      AutoString w;
+      get_string(&w,s,"\t\n +-<>");
+      if (!is_in_array(label,w)) {
+        cerr << "unknown atom label " << w << endl;
+        ERRORQUIT("Aborting.");
+      }
+      ineq.v(index_in_array(label,w))+=a;
+      skip_delim(s," \t\n");
+      dir=s.getc();
+      if (strchr("<>",dir)>=0) {break;}
+      s.pushback(dir);
+    }
+    skip_delim(s,"=");
+    s >> ineq.c;
+    if (dir==">") {
+      product(&(ineq.v),ineq.v,-1.);
+      ineq.c=-ineq.c;
+    }
+    (*ineq_list) << new LinearInequality(ineq);
+    skip_delim(s,", \t\n");
+  }
+}
+
+Real to_real(const AutoString &s) {
+  istrstream str(s);
+  Real r;
+  str >> r;
+  return r;
+}
+
diff --git a/src/patchagg b/src/patchagg
new file mode 100755
index 0000000..64b1631
--- /dev/null
+++ b/src/patchagg
@@ -0,0 +1,8 @@
+#!/bin/sh
+sed -e 's/LinkedList<Real>/LinkedList<Aggregate<Real> >/g;' \
+ -e 's/LinkedList<int>/LinkedList<Aggregate<int> >/g;' \
+ -e 's/LinkedListIterator<Real>/LinkedListIterator<Aggregate<Real> >/g;' \
+ -e 's/LinkedListIterator<int>/LinkedListIterator<Aggregate<int> >/g;' \
+ -e 's/<< new Real/<< new Aggregate<Real>/g;' \
+ -e 's/<< new int/<< new Aggregate<int>/g;' \
+ -e 's/add\(new int/add\(new Aggregate<int>/g;'
diff --git a/src/patchconst b/src/patchconst
new file mode 100755
index 0000000..ef59d9c
--- /dev/null
+++ b/src/patchconst
@@ -0,0 +1,2 @@
+#!/bin/sh
+sed 's/char \*\(.*\)="/const char \*\1="/g' | sed -e 's/char \*shortname;/const char *shortname;/g' -e 's/char \*longname;/const char *longname;/g' -e 's/char \*object_label/const char *object_label/g' -e 's/extern char \*/extern const char */g' -e 's/char \*lat_dir/const char *lat_dir/g' -e 's/char \*my_init_str/const char *my_init_str/g' -e 's/char \*puredir/const char *puredir/g' | sed 's/const const/const/g' 
diff --git a/src/patchdoth b/src/patchdoth
new file mode 100755
index 0000000..1079c46
--- /dev/null
+++ b/src/patchdoth
@@ -0,0 +1,2 @@
+#!/bin/sh
+sed -e 's/stream.h>/stream>/g;'  -e 's/iomanip.h>/iomanip>/g;'  -e 's/complex.h>/complex>/g;'
diff --git a/src/patchfor b/src/patchfor
new file mode 100755
index 0000000..2e285d5
--- /dev/null
+++ b/src/patchfor
@@ -0,0 +1,33 @@
+#!/bin/sh
+awk 'BEGIN {pat="for ("; p=1; b=0; toadd=0;} \
+{ \
+  for (c=1; c<=length($0); c++) { \
+    ch=substr($0,c,1); \
+    if (ch=="{") { \
+      bracket[b]=toadd; b++; \
+      toadd=0; \
+      printf ch; \
+    } \
+    else if (ch=="}") { \
+      b--; \
+      if (bracket[b]==1) {printf "}";} \
+      printf ch; \
+    } \
+    else if (ch==substr(pat,p,1)) { \
+      p++; \
+      if (p>length(pat)) { \
+	printf "{" pat; \
+        toadd=1; \
+        p=1; \
+      } \
+    } \
+    else { \
+      if (p>1) { \
+	printf substr(pat,1,p-1); \
+        p=1; \
+      } \
+      printf ch; \
+    } \
+  } \
+  print substr(pat,1,p-1); p=1;\
+}'
diff --git a/src/patchfriend b/src/patchfriend
new file mode 100755
index 0000000..c78cc69
--- /dev/null
+++ b/src/patchfriend
@@ -0,0 +1,2 @@
+#!/bin/sh
+perl ./patchfriend.pl
diff --git a/src/patchfriend.pl b/src/patchfriend.pl
new file mode 100644
index 0000000..7c750e6
--- /dev/null
+++ b/src/patchfriend.pl
@@ -0,0 +1,158 @@
+#! /usr/bin/perl
+
+# Many thanks to Mayeul d'Avezac for providing this patch
+
+move();
+
+my @friends = ();
+my @class = ();
+my $template = "";
+my $innertemplate = "";
+my $name = "";
+sub move()
+{
+  my $file = $_[0];
+
+  my $isinclass=0;
+  my $opened = 0;
+
+  while( ($_ = <STDIN>)  )
+  {
+    if( /^(\s+|)class(\s+|)(\S+)/ and /\{(\s+)$/ )
+    {
+      /^(\s+|)class(\s+|)(\S+)/;
+      $isinclass = 1;
+      $name = $3;
+      $name =~ s/://;
+      push @class, ( $_ );
+    }
+    if( /template(\s+|)<((\S|\s)+)>/ and $isinclass == 0 )
+    {
+      $template = $2;
+      $innertemplate = $template;
+      while ( $innertemplate =~ s/class// ) {}
+      while ( $innertemplate =~ s/types::t_int// ) {}
+      while ( $innertemplate =~ s/int// ){}
+      $innertemplate =~ s/^\s+//;
+      $innertemplate =~ s/\s+$//;
+    }
+    $opened++ if( $isinclass and /{/ );
+    if( /friend/ and not /friend(\s+)class/ )
+      { grab_friend(); }
+    elsif ( $isinclass == 1 ) 
+      { push @class, ($_); }
+    else { print $_; }
+    if( $isinclass and /}/ )
+    {
+      $opened--;
+      if(  $opened == 0 )
+      {
+        print_friends();
+        $isinclass = 0;
+        $template = "";
+        $innertemplate = "";
+        $name = "";
+      }
+    }
+
+  }
+}
+
+sub grab_friend()
+{
+  return if ( /\)(\s+|);/ );
+  my $line = $_;
+  my $opened = 0;
+  
+  push @friends, ( sprintf "$1 template<%s>\n", $template  ) if( $template =~ /\S+/ );
+  do
+  {
+    my $line = $_;
+
+    while ( $line =~ s/$name(\s+|)<(.*)>/TEMPLATED$1<$2>/ ) {}
+    if( $line =~ /$name/ )
+    {
+      $line =~ s/$name/$name<$innertemplate>/;
+    }
+    while ($line =~ s/TEMPLATED(\s+|)<(.+)>/$name$1<$2>/) {}
+
+    push @friends, ( $line );
+
+    ++$opened if( /{/ );
+    --$opened if( /}/ );
+    if( $opened == 0 )
+    {
+      push @friends, ( "\n" );
+      return;
+    }
+  }
+  while ( $_ = <STDIN> );
+}
+
+sub print_friends()
+{
+  if( $#friends == -1 )
+  {
+    for( my $i = 1; $i < scalar( @class ); $i++ )
+    {
+      print $class[$i];
+    }
+    $#friends = -1;
+    $#class = -1;
+    return;
+  }
+  # print forward class declaration
+  print "  class $name; \n\n";
+  # print forward declarations of friend function
+  for( my $i = 0; $i < scalar( @friends ); $i++ )
+  {
+    $line = $friends[$i];
+    next if( $line !~ /friend/ );
+
+    my $dummy = $line;
+    $dummy =~ /^(\s+)/;
+    print "$1template<$template>\n"  if( $template =~ /\S/ );
+    $line =~ s/friend//;
+    $line =~ s/{//;
+    $line =~ s/\)(\s+|)$/\);/;
+    print $line, "\n";
+  }
+
+  # print start of class
+  my $line = $class[0];
+  my $dummy = $class[0];
+  $dummy =~ /^(\s+)/;
+  print "\n\n$1template<$template>\n" if( $template =~ /\S/ );
+  print $class[0];
+ 
+  # print friends
+  for( my $i = 0; $i < scalar( @friends ); $i++ )
+  {
+    $line = $friends[$i];
+    next if( $line !~ /friend/ );
+
+    my $dummy = $line;
+    $dummy =~ /^(\s+)/;
+    $line =~ s/{//;
+    $line =~ s/\(/ <> \(/;
+    $line =~ s/\)(\s+|)$/\);/;
+    print $line, "\n";
+  }
+
+  # print rest of class definition
+  for( my $i = 2; $i < scalar( @class ); $i++ )
+  {
+    print $class[$i];
+  }
+  print "\n\n";
+  # print friend function definition
+  for( my $i = 0; $i < scalar( @friends ); $i++ )
+  {
+    $line = $friends[$i];
+    $line =~ s/friend//;
+    print $line;
+  }
+  $#friends = -1;
+  $#class = -1;
+}
+
diff --git a/src/patchlang b/src/patchlang
new file mode 100755
index 0000000..5a42c42
--- /dev/null
+++ b/src/patchlang
@@ -0,0 +1,2 @@
+#!/bin/sh
+cat - | ./patchconst  |  ./patchdoth |  ./patchstr2s |  ./patchtemplate |  ./patchstatic
diff --git a/src/patchstatic b/src/patchstatic
new file mode 100755
index 0000000..3a95e89
--- /dev/null
+++ b/src/patchstatic
@@ -0,0 +1,2 @@
+#!/bin/sh
+sed 's/template <> CS_KSpaceECI RSPredictor<CS_KSpaceECI>::kspace_eci_object;/template <> CS_KSpaceECI RSPredictor<CS_KSpaceECI>::kspace_eci_object=CS_KSpaceECI();/g'
diff --git a/src/patchstr2s b/src/patchstr2s
new file mode 100755
index 0000000..f47afdf
--- /dev/null
+++ b/src/patchstr2s
@@ -0,0 +1,3 @@
+#!/bin/sh
+#sed -e 's/<strstream>/<sstream>/g;' -e 's/istrstream/istringstream/g;' -e 's/ostrstream/ostringstream/g;' -e 's/\.str()/.str().c_str()/g;' | ./patchdoth
+./patchdoth | sed -e 's/<strstream>/<sstream>/g;' -e 's/strstream /stringstream /g;' -e 's/\.str()/.str().c_str()/g;'
diff --git a/src/patchstrstr b/src/patchstrstr
new file mode 100755
index 0000000..fa55097
--- /dev/null
+++ b/src/patchstrstr
@@ -0,0 +1,2 @@
+#!/bin/sh
+sed 's/ostrstream *([^;]*);/char buf\1\[MAX_LINE_LEN\]; ostrstream \1(buf\1,MAX_LINE_LEN);/g'
diff --git a/src/patchtemplate b/src/patchtemplate
new file mode 100755
index 0000000..c2ba669
--- /dev/null
+++ b/src/patchtemplate
@@ -0,0 +1,2 @@
+#!/bin/sh
+sed -e 's/^GenericPlugIn</template <> GenericPlugIn</g' -e 's/^CS_KSpaceECI/template <> CS_KSpaceECI/g' -e 's/^inline void BoundingBox/template<> inline void BoundingBox/g'
diff --git a/src/patchuT b/src/patchuT
new file mode 100755
index 0000000..be2ce20
--- /dev/null
+++ b/src/patchuT
@@ -0,0 +1,4 @@
+#!/bin/sh
+sed -e 's/_T/uT/g'
+
+
diff --git a/src/path.sspp b/src/path.sspp
new file mode 100644
index 0000000..4cf665f
--- /dev/null
+++ b/src/path.sspp
@@ -0,0 +1,2 @@
+#const x=1-1;
+#const A="";
\ No newline at end of file
diff --git a/src/pathint.c++ b/src/pathint.c++
new file mode 100644
index 0000000..dc342f4
--- /dev/null
+++ b/src/pathint.c++
@@ -0,0 +1,437 @@
+#include <fstream.h>
+#include "parse.h"
+#include "getvalue.h"
+#include "version.h"
+#include <complex.h>
+
+Real dPhi(Real p, Real k, Real kT) {
+  Real acc=0.;
+  Real k0val=1./(1.+exp(-p/kT));
+  Real dk0val=k*kT*log(1+exp(p/kT));
+  if (dk0val/k0val<0.1) {
+    acc=k0val-dk0val;
+  }
+  else {
+    kT*=M_PI;
+    for (Real s=-1; s<1.5; s+=2.) {
+      Complex r=sqrt(k)/sqrt(Complex(p,-s*kT));
+      Complex ftfermi(1.,0.);
+      if (abs(kT*r)>0) {ftfermi=kT*r/sinh(kT*r);}
+      acc+=real(Complex(0,s)*sqrt(Complex(0,-s))/(2.*sqrt(M_PI))*pow(k*Complex(p,-s*kT),-0.25)*exp(-Complex(kT,2*s*p)*r)*ftfermi);
+    }
+  }
+  return acc;
+}
+
+Complex dPhi_complex(Real p, Real k, Real kT) {
+  Complex acc=0.;
+  Real k0val=1./(1.+exp(-p/kT));
+  Real dk0val=k*kT*log(1+exp(p/kT));
+  if (dk0val/k0val<0.1) {
+    acc=k0val-dk0val;
+  }
+  else {
+    kT*=M_PI;
+    Complex r=sqrt(k)/sqrt(Complex(p,-kT));
+    Complex ftfermi(1.,0.);
+    if (abs(kT*r)>0) {ftfermi=kT*r/sinh(kT*r);}
+    acc+=Complex(0,1.)*sqrt(Complex(0,-1.))/(2.*sqrt(M_PI))*pow(k*Complex(p,-kT),-0.25)*exp(-Complex(kT,2*p)*r)*ftfermi;
+  }
+  return acc;
+}
+
+Real dPhi_pos(Real p, Real k, Real kT) {
+  Real acc=0.;
+  Real k0val=1./(1+exp(-p/kT));
+  Real dk0val=k*kT*log(1+exp(p/kT));
+  if (dk0val/k0val<0.1) {
+    acc=k0val-dk0val;
+  }
+  else {
+    kT*=M_PI;
+    for (Real s=-1; s<1.5; s+=2.) {
+      Complex r=sqrt(k)/sqrt(Complex(p,-s*kT));
+      Real ftfermi=1.;
+      //if (real(kT*r)>0.) {ftfermi=abs(kT*r)/sinh(real(kT*r));}
+      if (real(kT*r)>0.) {ftfermi=abs(kT*r/sinh(kT*r));}
+      acc+=(1./(2.*sqrt(M_PI)))*pow(abs(k*Complex(p,-s*kT)),-0.25)*exp(real(-Complex(kT,2*s*p)*r))*ftfermi;
+    }
+  }
+  return acc;
+}
+
+Real dPhi_raw(Real p, Real k, Real kT, Real prange, int pmesh) {
+  Real tiny=1e-4;
+  Real dp=2.*prange/(Real)(2*pmesh+1);
+  int plmesh=pmesh;
+  Real minp=p-(Real)plmesh*dp;
+  if (minp<0) {
+    plmesh=(int)floor(p/dp);
+    minp=p-(Real)plmesh*dp;
+  }
+  int p2mesh=plmesh+pmesh+1;
+  Real sk=2.*sqrt(k);
+  Real acc=0;
+  int i;
+  Real u;
+  for (i=p2mesh, u=minp+dp/2.; i>0; i--, u+=dp) {
+    acc+=j0(sk*sqrt(u))*pow(cosh((u-p)/kT/2.),-2.);
+  }
+  acc*=dp/kT/4.;
+  return acc;
+}
+
+Real dPhi(Real p, Real k, Real kT, Real prec) {
+  Real prange=kT;
+  int pmesh=1;
+  int done=0;
+  while (!done) {
+    done=1;
+    if ( fabs( dPhi_raw(p,k,kT,prange,2*pmesh) - dPhi_raw(p,k,kT,prange,pmesh) ) > prec )  {
+      pmesh*=2;
+      done=0;
+    }
+    if ( fabs( dPhi_raw(p,k,kT,2.*prange,2*pmesh) - dPhi_raw(p,k,kT,prange,pmesh) ) > prec )  {
+      pmesh*=2;
+      prange*=2.;
+      done=0;
+    }
+    //    cerr << dPhi_raw(p,k,kT,prange,pmesh) << " " << prange << " " << pmesh << endl;
+  }
+  return dPhi_raw(p,k,kT,prange,pmesh);
+}
+
+/*
+int binomial(int n, int k) {
+  return factorial(n)/(factorial(n-k)*factorial(k));
+}
+
+Real dPhi(Real p, Real k, int dpmdk, Real a, int nn) {
+  Real acc=0.;
+  for (int n=1; n<=nn; n++) {
+    Real acc2=0.;
+    for (int m=1; m<=n; m++) {
+      Real rm=(Real)m;
+      acc2+=(Real)binomial(n,m)*ipow(rm,dpmdk)/ipow(-a,m)*exp(-k/rm-rm*p);
+    }
+    Real rn=(Real)n;
+    acc+=acc2/(rn*pow(1.+1./a,rn));
+  }
+  return ipow(-1.,dpmdk)*acc;
+}
+*/
+
+template<class R, class T>
+class Function {
+public: 
+  virtual R operator() (const T &x) const {}
+};
+
+
+class ActualPot: public Function<Real,rVector3d> {
+  Real actualstiffo2;
+public:
+  ActualPot(Real _actualstiff): actualstiffo2(_actualstiff/2.), Function<Real,rVector3d>() {}
+  Real operator ()(const rVector3d &x) const {
+    return actualstiffo2*norm2(x);
+  }
+};
+
+Real path_pot(Array<rVector3d> xs, const Function<Real, rVector3d> &pot) {
+  int maxn=xs.get_size();
+  Real dt=1./(Real)maxn;
+  Real acc=0.;
+  for (int n=0; n<maxn; n++) {
+    acc+=pot(xs(n));
+  }
+  return acc*dt;
+}
+
+Real path_mean_pot(Array<rVector3d> xs, const Function<Real, rVector3d> &pot) {
+  int maxn=xs.get_size();
+  Real dt=1./(Real)maxn;
+  rVector3d acc(0.,0.,0.);
+  for (int n=0; n<maxn; n++) {
+    acc+=xs(n);
+  }
+  return pot(acc*dt);
+}
+
+Real path_kin(Array<rVector3d> xs) {
+  int maxn=xs.get_size();
+  Real dt=1./(Real)maxn;
+  Real acc=norm2(xs(0)-xs(maxn-1));
+  for (int n=1; n<maxn; n++) {
+    acc+=norm2(xs(n)-xs(n-1));
+  }
+  return acc/dt;
+}
+
+class SamplingFunc: public Function<Real,rVector2d> {
+  Real kT;
+  Real wscale;
+public:
+  SamplingFunc(Real _kT, Real _wscale): kT(_kT), wscale(_wscale), Function<Real,rVector2d>() {}
+  Real operator ()(const rVector2d &x) const {
+    return dPhi_pos(x(0),x(1),kT);
+  }
+};
+
+class MCState {
+public:
+  Real pot;
+  Real meanpot;
+  Real kin;
+  Real weight;
+  Array<rVector3d> xs;
+  MCState(void): pot(0.),meanpot(0.),kin(0.),weight(0.),xs(0) {}
+  MCState(const MCState &old): pot(old.pot),meanpot(old.meanpot),kin(old.kin),weight(old.weight),xs(old.xs) {}
+};
+
+Complex sgn(Complex z) {
+  return z/abs(z);
+}
+
+Real determinant(const Array2d<Real> &_a) {
+  Array<int> tmp;
+  Array2d<Real> a(_a);
+  lu_decomposition(&a,&tmp);
+  Real acc=1;
+  for (int i=0; i<a.get_size()(0); i++) {
+    acc*=a(i,i);
+  }
+  return acc;
+}
+
+Complex determinant_2x2(const Array2d<Complex> &a) {
+  return a(0,0)*a(1,1)-a(0,1)*a(1,0);
+}
+
+void inverse_2x2(Array2d<Complex> *pinv_a,const Array2d<Complex> &a) {
+  pinv_a->resize(2,2);
+  Complex det=determinant_2x2(a);
+  Complex tmp=a(0,0)/det;
+  (*pinv_a)(0,0)=a(1,1)/det;
+  (*pinv_a)(1,1)=tmp;
+  (*pinv_a)(0,1)=-a(0,1)/det;
+  (*pinv_a)(1,0)=-a(1,0)/det;
+}
+
+Complex c_quadratic_form(const Array2d<Complex> &a, const Array<Complex> &x) {
+#ifdef DEBUG
+  if (a.get_size()(0)!=a.get_size()(1)) ERRORQUITDUMP("Matrix is not square");
+  if (a.get_size()(0)!=x.get_size())    ERRORQUITDUMP("Matrices not conformable");
+#endif
+  Complex result(0.,0.);
+  for (int i=0; i<x.get_size(); i++) {
+    for (int j=0; j<x.get_size(); j++) {
+      result+=(a(i,j)*conj(x(i))*x(j));
+    }
+  }
+  return result;
+}
+
+void product(Array2d<Complex> *result, const Array2d<Complex> &a, const Array2d<Complex> &b) {
+#ifdef DEBUG
+  if (a.get_size()(1)!=b.get_size()(0)) ERRORQUITDUMP("Matrices not conformable");
+#endif
+  result->resize(iVector2d(a.get_size()(0),b.get_size()(1)));
+  zero_array(result);
+  for (int i=0; i<a.get_size()(0); i++) {
+    for (int j=0; j<b.get_size()(1); j++) {
+      for (int k=0; k<a.get_size()(1); k++) {
+        (*result)(i,j)+=a(i,k)*b(k,j);
+      }
+    }
+  }
+}
+
+int main(int argc, char *argv[]) {
+  Real dx=0.1;
+  Real kT=1.0;
+  Real shift=0.5;
+  Real mu0=1.0;
+  Real mu1=1.0;
+  Real dmu=0.1;
+  Real actualstiff=1.0;
+  Real wscale=1.0;
+  Real strstiff=1.0;
+  Real lowcut=exp(8.);
+  int nlink=12;
+  int nstepequil=50;
+  int nstepmax=100;
+  int verbstep=10;
+  int printstr=0;
+  int dummy=0;
+  Real maxk=4.0;
+  Real maxp=4.0;
+  Real minp=0.0;
+  int kstep=20;
+  int pstep=20;
+  Real prec=1e-4;
+  Real demean=0.;
+  int usemeanpot=0;
+  int dogrid=0;
+  Real dp=1e-4;
+  Real dk=1e-4;
+  int readmv=0;
+  AskStruct options[]={
+    {"","Path integral electronic structure code " MAPS_VERSION " (EXPERIMENTAL), by Axel van de Walle",TITLEVAL,NULL},
+    CMDLINEPARAM(dx,REALVAL),
+    CMDLINEPARAM(kT,REALVAL),
+    CMDLINEPARAM(mu0,REALVAL),
+    CMDLINEPARAM(mu1,REALVAL),
+    CMDLINEPARAM(dmu,REALVAL),
+    CMDLINEPARAM(actualstiff,REALVAL),
+    CMDLINEPARAM(wscale,REALVAL),
+    CMDLINEPARAM(strstiff,REALVAL),
+    CMDLINEPARAM(nlink,INTVAL),
+    CMDLINEPARAM(nstepmax,INTVAL),
+    CMDLINEPARAM(nstepequil,INTVAL),
+    CMDLINEPARAM(verbstep,INTVAL),
+    CMDLINEPARAM(maxk,REALVAL),
+    CMDLINEPARAM(maxp,REALVAL),
+    CMDLINEPARAM(minp,REALVAL),
+    CMDLINEPARAM(kstep,INTVAL),
+    CMDLINEPARAM(pstep,INTVAL),
+    CMDLINEPARAM(prec,REALVAL),
+    CMDLINEPARAM(dogrid,BOOLVAL),
+    CMDLINEPARAM(usemeanpot,BOOLVAL),
+    CMDLINEPARAM(printstr,BOOLVAL),
+    CMDLINEPARAM(demean,REALVAL),
+    CMDLINEPARAM(dp,REALVAL),
+    CMDLINEPARAM(dk,REALVAL),
+    CMDLINEPARAM(readmv,BOOLVAL),
+    {"-d","Use all default values",BOOLVAL,&dummy}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dogrid) {
+    for (Real k=0.; k<=maxk+zero_tolerance; k+=maxk/(Real)kstep) {
+      for (Real p=minp; p<=maxp+zero_tolerance; p+=(maxp-minp)/(Real)pstep) {
+	cout << p << " " << k << " " << dPhi(p,k,kT,prec) << " " << dPhi(p,k,kT) << " " << dPhi_pos(p,k,kT) << " " << j0(2*sqrt(k*p)) << endl;
+      }
+      cout << endl;
+    }
+    exit(1);
+  }
+  
+  ActualPot actualpot(actualstiff);
+  SamplingFunc samplingfunc(kT,wscale);
+  MCState curstate;
+  MCState newstate;
+  ifstream dumpin;
+  ofstream dumpout;
+
+  if (readmv) {
+    dumpin.open("dump.in");
+  }
+  else {
+    dumpout.open("dump.out");
+  }
+  curstate.xs.resize(nlink);
+  fill_array(&(curstate.xs),rVector3d(0.,0.,0.));
+  newstate=curstate;
+  for (Real mu=mu0; mu<=mu1+dmu/2.; mu+=dmu) {
+    curstate.weight=1e-30;
+    Real acc=0.;
+    Real nstepacc=0;
+    int nstep=0;
+    Array<Real> mean_pk(2);
+    Array2d<Real> var_pk(iVector2d(2,2));
+    if (readmv) {
+      Real tmp;
+      dumpin >> tmp;
+      dumpin >> mean_pk(0) >> mean_pk(1);
+      dumpin >> var_pk(0,0) >> var_pk(0,1) >> var_pk(1,0) >> var_pk(1,1);
+    }
+    else {
+      zero_array(&mean_pk);
+      zero_array(&var_pk);
+      while (1) {
+	for (int i=0; i<curstate.xs.get_size(); i++) {
+	  newstate.xs(i)=curstate.xs(i)+rVector3d(dx*(uniform01()-0.5),dx*(uniform01()-0.5),dx*(uniform01()-0.5));
+	}
+	newstate.pot=path_pot(newstate.xs,actualpot)-mu;
+	newstate.meanpot=path_mean_pot(newstate.xs,actualpot)-mu;
+	newstate.kin=strstiff*path_kin(newstate.xs);
+	newstate.weight=samplingfunc(rVector2d(-newstate.pot,newstate.kin));
+	Real r=newstate.weight/curstate.weight;
+	if (uniform01()<=r) {
+	  curstate=newstate;
+	}
+	Real cur_dPhi=dPhi(-curstate.pot,curstate.kin,kT);
+	Real cur_dPhi_mean=dPhi(-curstate.meanpot,curstate.kin,kT);
+	Real curweightmean=samplingfunc(rVector2d(-curstate.meanpot,curstate.kin));
+	Real cur_dPhiow=cur_dPhi/curstate.weight;
+	nstep++;
+	if (nstep>nstepequil) {
+	  acc+=cur_dPhiow;
+	  nstepacc+=1.;
+	  mean_pk(0)+=curstate.pot;
+	  mean_pk(1)+=curstate.kin;
+	  var_pk(0,0)+=curstate.pot*curstate.pot;
+	  var_pk(0,1)+=curstate.pot*curstate.kin;
+	  var_pk(1,0)+=curstate.pot*curstate.kin;
+	  var_pk(1,1)+=curstate.kin*curstate.kin;
+	  if (nstep % verbstep == 0) {
+	    if (printstr) {
+	      for (int i=0; i<curstate.xs.get_size(); i++) {
+		cout << curstate.xs(i) << endl;
+	      }
+	      cout << curstate.xs(0) << endl;
+	      cout << endl;
+	    }
+	    else {
+	      cout << mu << " " << nstep << " " << curstate.pot << " " << curstate.meanpot << " " << curstate.kin << " " << cur_dPhi << " " << curstate.weight << " " << curweightmean << " " << cur_dPhiow << " " << acc/nstepacc << endl;
+	    }
+	  }
+	}
+	if (nstep>=nstepmax) break;
+      }
+      product(&mean_pk,mean_pk,1./nstepacc);
+      product(&var_pk,var_pk,1./nstepacc);
+      Array2d<Real> tmp;
+      outer_product(&tmp,mean_pk,mean_pk);
+      diff(&var_pk,var_pk,tmp);
+      dumpout << mu << " ";
+      dumpout << mean_pk(0) << " " << mean_pk(1) << " ";
+      dumpout << var_pk(0,0) << " " << var_pk(0,1) << " " << var_pk(1,0) << " " << var_pk(1,1) << " " << endl;
+    }
+    Array<Real> freq(2);
+    Real p=mean_pk(0);
+    Real k=mean_pk(1);
+    Real sdk=dk*sqrt(mean_pk(1));
+    freq(0)=arg(dPhi_complex(-(p+dp),k,kT)/dPhi_complex(-(p-dp),k,kT))/(2.*dp);
+    freq(1)=arg(dPhi_complex(-p,k+sdk,kT)/dPhi_complex(-p,k-sdk,kT))/(2.*sdk);
+    Array2d<Real> quadph(2,2);
+    quadph(0,0)=arg(dPhi_complex(-(p+dp),k,kT)*dPhi_complex(-(p-dp),k,kT)/sqr(dPhi_complex(-(p),k,kT)))/sqr(dp);
+    quadph(1,1)=arg(dPhi_complex(-(p),k+sdk,kT)*dPhi_complex(-(p),k-sdk,kT)/sqr(dPhi_complex(-(p),k,kT)))/sqr(sdk);
+    quadph(0,1)=arg( (dPhi_complex(-(p+dp),k+sdk,kT)/dPhi_complex(-(p+dp),k-sdk,kT)) / (dPhi_complex(-(p-dp),k+sdk,kT)/dPhi_complex(-(p-dp),k-sdk,kT)) )/(4.*dp*sdk);
+    quadph(1,0)=quadph(0,1);
+    Real ph=arg(sgn(dPhi_complex(-p,k,kT)));
+    cout << "ph(x,y)=(" << ph << ")+(" << freq(0) << ")*x+(" << freq(1) << ")*y+(" << quadph(0,0)/2. << ")*x*x+(" << quadph(1,1)/2. << ")*y*y+2.*(" << quadph(0,1)/2. << ")*x*y" << endl;
+    cout << "phs(x,y)=ph(x-(" << p << "),y-(" << k << "))" << endl;
+    Array2d<Complex> W(2,2);
+    for (MultiDimIterator<iVector2d> ii(iVector2d(2,2)); ii; ii++) {W(ii)=var_pk(ii);}
+    cout << W << endl;
+    inverse_2x2(&W,W);
+    cout << W << endl;
+    for (MultiDimIterator<iVector2d> ii(iVector2d(2,2)); ii; ii++) {W(ii)+=Complex(0.,quadph(ii));}
+    cout << W << endl;
+    Array2d<Complex> tmp1,tmp2;
+    tmp1=W;
+    inverse_2x2(&W,W);
+    product(&tmp2,W,tmp1);
+    cout << "I=" << tmp2 << endl;
+    cout << W << endl;
+    Array<Complex> cfreq(2);
+    for (int i=0; i<2; i++) {cfreq(i)=freq(i);}
+    
+    cout << cfreq << endl;
+    //    cout << "ne= " << mu << " " << real(2.*M_PI*exp(Complex(0.,ph))*exp(-0.5*c_quadratic_form(W,cfreq))*sqrt(determinant_2x2(W))) << endl;
+    cout << "ne= " << mu << " " << real(2.*M_PI*exp(-0.5*c_quadratic_form(W,cfreq))*sqrt(determinant_2x2(W))) << endl;
+  }
+}
diff --git a/src/pathtest b/src/pathtest
new file mode 100755
index 0000000..c410b01
--- /dev/null
+++ b/src/pathtest
@@ -0,0 +1,37 @@
+#!/bin/bash
+myopt='
+-kT=0.25
+-mu0=2.0
+-mu1=6.0
+-dmu=0.05
+-nlink=25
+-nstepequil=10000
+-nstepmax=100000
+-verbstep=1000
+'
+./pathint.exe $myopt
+
+awk '{print $1}' dump.out  > x.in
+awk '{print $2,$3,$4,$5,$6,$7}' dump.out  > y.in
+lsfit.exe -1 -x=x.in -y=y.in -p | awk '
+BEGIN {c=0; r=0;}
+{
+if ($1=="") {maxr=r; r=0; c++;}
+else {
+  a[r,c]=$1;
+  r++;
+}
+}
+END {
+maxc=c;
+for (r=0; r<=maxr; r++ ) {
+  for (c=0; c<=maxc; c++) {
+    printf a[r,c] " "
+  }
+  print "";
+}
+}' > dump.tmp
+paste x.in dump.tmp > dump.in
+
+./pathint.exe -readmv $myopt | grep ne > path.out
+
diff --git a/src/pdef.c++ b/src/pdef.c++
new file mode 100644
index 0000000..480e3d0
--- /dev/null
+++ b/src/pdef.c++
@@ -0,0 +1,116 @@
+#include <fstream.h>
+#include <sys/stat.h>
+#include "phonlib.h"
+#include "getvalue.h"
+#include "parse.h"
+#include "version.h"
+#include "lattype.h"
+#include "arraylist.h"
+
+void find_distinct_sites(Array<int> *pwhich_atom,
+		       const Structure &str,
+		       const SpaceGroup &spacegroup) {
+  LinkedList<int> which_atom_list;
+  LinkedList<Array<rVector3d> > pointlist;
+  for (int at=0; at<str.atom_pos.get_size(); at++) {
+    Array<rVector3d> p(1);
+    p(0)=str.atom_pos(at);
+    if (add_unique(&pointlist,p,spacegroup)) {
+      which_atom_list << new int(at);
+    }
+  }
+  LinkedList_to_Array(pwhich_atom,which_atom_list);
+}
+
+// extern char *helpstring;
+char *helpstring="";
+
+int main(int argc, char *argv[]) {
+  //  cerr.setf(ios::fixed | ios::showpos);
+  cerr.setf(ios::fixed);
+  cerr.precision(5);
+  char *latfilename="lat.in";
+  char *strfilename="str.out";
+  char *strprefix="pdef";
+  Real enclosed_radius=0.;
+  int dohelp=0;
+  int sigdig=5;
+  AskStruct options[]={
+    {"","Point DEFect generator " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-l","Input file defining the lattice (default: lat.in)",STRINGVAL,&latfilename},
+    {"-s","Input file defining the lattice (default: str.out)",STRINGVAL,&strfilename},
+    {"-p","Prefix of the directories that will contain the defected structures (Default pdef)",STRINGVAL,&strprefix},
+    {"-er","Minimum distance between point defects",REALVAL,&enclosed_radius},
+    {"-sig","Number of significant digits printed (default: 5)",INTVAL,&sigdig},
+    {"-h","Display more help",BOOLVAL,&dohelp}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+
+  if (enclosed_radius==0) {
+    ERRORQUIT("You need to specify at least the -er parameter.");
+  }
+
+  Structure lat;
+  Array<Arrayint> site_type_list;
+  Array<AutoString> atom_label;
+  rMatrix3d axes;
+  {
+    ifstream file(latfilename);
+    if (!file) ERRORQUIT("Unable to open lattice file.");
+    parse_lattice_file(&lat.cell, &lat.atom_pos, &lat.atom_type, &site_type_list, &atom_label, file, &axes);
+    if (fabs(det(lat.cell))<zero_tolerance) ERRORQUIT("Lattice vectors are coplanar.");
+    wrap_inside_cell(&lat.atom_pos,lat.atom_pos,lat.cell);
+  }
+  
+  Structure str;
+  {
+    ifstream file(strfilename);
+    if (!file) ERRORQUIT("Unable to open structure file.");
+    parse_structure_file(&str.cell,&str.atom_pos,&str.atom_type,atom_label,file);
+    wrap_inside_cell(&str.atom_pos,str.atom_pos,str.cell);
+    fix_atom_type(&str, lat,site_type_list,0);
+  }
+
+  Array<int> atoms;
+  SpaceGroup str_spacegroup;
+  str_spacegroup.cell=str.cell;
+  find_spacegroup(&str_spacegroup.point_op,&str_spacegroup.trans,str.cell,str.atom_pos,str.atom_type);
+  find_distinct_sites(&atoms,str,str_spacegroup);
+
+  Structure ideal_supercell;
+  find_smallest_supercell_enclosing_sphere(&(ideal_supercell.cell),str.cell,enclosed_radius);
+  find_all_atom_in_supercell(&(ideal_supercell.atom_pos), &(ideal_supercell.atom_type), str.atom_pos, str.atom_type, str.cell, ideal_supercell.cell);
+  
+  int pert=0;
+  for (int at=0; at<atoms.get_size(); at++) {
+    int i_in_lat=which_atom(lat.atom_pos,str.atom_pos(atoms(at)),!(lat.cell));
+    int i_in_supstr=which_atom(ideal_supercell.atom_pos,str.atom_pos(atoms(at)),!(ideal_supercell.cell));
+    for (int s=0; s<site_type_list(lat.atom_type(i_in_lat)).get_size(); s++) {
+      Structure supstr(ideal_supercell);
+      if (s!=ideal_supercell.atom_type(i_in_supstr)) {
+	supstr.atom_type(i_in_supstr)=s;
+	ostrstream line;
+	line << strprefix << "_" << pert << '\0';
+	mkdir(line.str(),S_IRWXU | S_IRWXG | S_IRWXO);
+	chdir_robust(line.str());
+	{
+	  ofstream file("str.out");
+	  file.setf(ios::fixed);
+	  file.precision(sigdig);
+	  if (!file) ERRORQUIT("Unable to open output file.");
+	  write_structure(supstr,lat,site_type_list,atom_label,axes,file);
+	  ofstream waitfile("wait");
+	}
+	chdir_robust("..");
+	pert++;
+      }
+    }
+  }
+}
diff --git a/src/phase_HCP_A3.dat b/src/phase_HCP_A3.dat
new file mode 100644
index 0000000..f332aba
--- /dev/null
+++ b/src/phase_HCP_A3.dat
@@ -0,0 +1,270 @@
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+1,3,4 3 HCP_A3 1500.00 1.48718E-01 6.57976E-01 1.04516E-03 1.92261E-01
+1,2,3 3 HCP_A3 1500.00 7.50697E-02 6.36372E-01 1.33247E-03 2.87226E-01
+1,3 3 HCP_A3 1500.00 3.28680E-02 6.41650E-01 1.42259E-05 3.25468E-01
+1,3 3 HCP_A3 1500.00 1.43694E-01 6.55192E-01 9.07519E-04 2.00206E-01
+2,3,4 3 HCP_A3 1500.00 3.48154E-01 6.07842E-01 3.51612E-02 8.84329E-03
+2,3,3,4 3 HCP_A3 1500.00 2.03938E-01 6.88594E-01 1.26292E-02 9.48383E-02
+2,3,3,4 3 HCP_A3 1500.00 3.25946E-01 6.24966E-01 3.21113E-02 1.69765E-02
+1,3 3 HCP_A3 1500.00 3.98306E-02 6.43331E-01 4.19354E-04 3.16420E-01
+1,2,3 3 HCP_A3 1500.00 3.17276E-03 6.74869E-01 1.02153E-03 3.20936E-01
+2,3,4 3 HCP_A3 1500.00 1.56582E-01 6.84722E-01 5.44411E-03 1.53252E-01
+1,2,3 3 HCP_A3 1500.00 7.62620E-02 6.36283E-01 1.34716E-03 2.86108E-01
+1,2,3 3 HCP_A3 1500.00 1.09499E-01 6.44035E-01 2.00434E-03 2.44462E-01
+2,3 3 HCP_A3 1500.00 2.02936E-02 8.68999E-01 5.75186E-02 5.31888E-02
+2,3 3 HCP_A3 1500.00 4.80710E-02 7.36759E-01 2.37537E-03 2.12795E-01
+2,3 3 HCP_A3 1500.00 1.67157E-01 7.73990E-01 4.29267E-02 1.59258E-02
+1,2,3 3 HCP_A3 1500.00 7.93546E-02 6.36170E-01 1.38736E-03 2.83088E-01
+1,3 3 HCP_A3 1500.00 1.43148E-02 6.58615E-01 2.01556E-04 3.26868E-01
+1,2,3 3 HCP_A3 1500.00 4.40418E-02 6.46468E-01 1.07598E-03 3.08415E-01
+2,3,4 3 HCP_A3 1500.00 1.32321E-01 6.64091E-01 3.09032E-03 2.00498E-01
+1,2,3 3 HCP_A3 1500.00 5.03291E-02 6.43363E-01 1.11118E-03 3.05196E-01
+1,3 3 HCP_A3 1500.00 8.93432E-02 6.35265E-01 1.23929E-03 2.74152E-01
+1,3 3 HCP_A3 1500.00 9.32437E-02 6.29887E-01 4.50436E-04 2.76419E-01
+1,2,3 3 HCP_A3 1500.00 7.31383E-02 6.36569E-01 1.30960E-03 2.88983E-01
+1,2,3,4 3 HCP_A3 1500.00 1.21874E-01 6.50836E-01 2.43930E-03 2.24851E-01
+2,3 3 HCP_A3 1500.00 1.88441E-01 7.39488E-01 2.43308E-02 4.77400E-02
+1,2,3 3 HCP_A3 1500.00 3.06674E-02 6.54419E-01 1.02509E-03 3.13888E-01
+1,3 3 HCP_A3 1500.00 1.05958E-01 6.42157E-01 1.86196E-03 2.50023E-01
+1,2,3 3 HCP_A3 1500.00 8.50374E-02 6.36419E-01 1.46995E-03 2.77073E-01
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+2,3 3 HCP_A3 1500.00 2.67259E-01 6.95516E-01 3.58883E-02 1.33732E-03
+1,3 3 HCP_A3 1500.00 9.82115E-02 6.31161E-01 4.69342E-04 2.70158E-01
+1,3 3 HCP_A3 1500.00 5.60256E-02 6.28854E-01 1.23328E-05 3.15108E-01
+2,3,4 3 HCP_A3 1500.00 3.50430E-01 6.05915E-01 3.55011E-02 8.15412E-03
+1,3,5 3 HCP_A3 1500.00 1.06040E-01 6.32185E-01 2.96894E-04 2.61479E-01
+1,2,3 3 HCP_A3 1500.00 7.51906E-02 6.36362E-01 1.33394E-03 2.87114E-01
+1,3,4 3 HCP_A3 1500.00 1.34744E-01 6.54835E-01 1.92658E-03 2.08494E-01
+1,3 3 HCP_A3 1500.00 8.75756E-02 6.30167E-01 5.59569E-04 2.81698E-01
+1,2,3 3 HCP_A3 1500.00 9.67846E-02 6.38823E-01 1.68406E-03 2.62708E-01
+1,2,3 3 HCP_A3 1500.00 7.01414E-02 6.37003E-01 1.27624E-03 2.91580E-01
+1,3 3 HCP_A3 1500.00 1.14425E-01 6.46075E-01 2.03205E-03 2.37468E-01
+1,2,3 3 HCP_A3 1500.00 1.16009E-01 6.47480E-01 2.21556E-03 2.34295E-01
+3,4 3 HCP_A3 1500.00 2.77592E-01 6.57689E-01 7.18595E-05 6.46473E-02
+1,2,3 3 HCP_A3 1500.00 1.08210E-01 6.43404E-01 1.96668E-03 2.46419E-01
+1,3 3 HCP_A3 1500.00 1.25799E-01 6.46096E-01 9.16307E-04 2.27188E-01
+1,3 3 HCP_A3 1500.00 9.32441E-02 6.37344E-01 1.52074E-03 2.67892E-01
+3,4 3 HCP_A3 1500.00 4.02150E-01 5.72425E-01 2.28153E-02 2.60931E-03
+1,3 3 HCP_A3 1500.00 9.02127E-02 6.33235E-01 9.18007E-04 2.75634E-01
+3,5 3 HCP_A3 1500.00 1.04710E-01 6.29992E-01 7.67643E-05 2.65221E-01
+1,3 3 HCP_A3 1500.00 5.94489E-02 6.36896E-01 7.86372E-04 3.02869E-01
+1,2,3 3 HCP_A3 1500.00 7.20845E-02 6.36704E-01 1.29758E-03 2.89914E-01
+1,2,3 3 HCP_A3 1500.00 5.19528E-02 6.42637E-01 1.12151E-03 3.04288E-01
+2,3 3 HCP_A3 1500.00 1.13458E-01 7.74005E-01 1.28422E-02 9.96950E-02
+1,2,3 3 HCP_A3 1500.00 1.04156E-01 6.41557E-01 1.85638E-03 2.52431E-01
+1,3 3 HCP_A3 1500.00 9.12143E-02 6.31604E-01 6.85751E-04 2.76496E-01
+1,3 3 HCP_A3 1500.00 8.30172E-02 6.34787E-01 1.19426E-03 2.81001E-01
+1,2,3 3 HCP_A3 1500.00 1.02243E-01 6.40765E-01 1.80836E-03 2.55183E-01
+1,2,3 3 HCP_A3 1500.00 5.21191E-02 6.42565E-01 1.12259E-03 3.04193E-01
+1,3 3 HCP_A3 1500.00 7.57331E-02 6.34176E-01 1.01020E-03 2.89081E-01
+1,2,3,4 3 HCP_A3 1500.00 1.21874E-01 6.50836E-01 2.43930E-03 2.24851E-01
+2,3 3 HCP_A3 1500.00 1.46832E-01 7.88298E-01 4.46728E-02 2.01973E-02
+1,2,3 3 HCP_A3 1500.00 1.13310E-01 6.46005E-01 2.12353E-03 2.38561E-01
+2,3 3 HCP_A3 1500.00 1.16603E-01 7.91345E-01 2.29803E-02 6.90715E-02
+2,3 3 HCP_A3 1500.00 2.42123E-01 6.87813E-01 2.30112E-02 4.70531E-02
+1,2,3 3 HCP_A3 1500.00 5.35952E-02 6.41937E-01 1.13249E-03 3.03335E-01
+1,2,3 3 HCP_A3 1500.00 8.80953E-02 6.36801E-01 1.51958E-03 2.73584E-01
+1,2,3 3 HCP_A3 1500.00 3.29859E-02 6.52925E-01 1.03164E-03 3.13058E-01
+1,3 3 HCP_A3 1500.00 3.38624E-02 6.42704E-01 9.93362E-05 3.23335E-01
+2,3 3 HCP_A3 1500.00 5.95173E-03 8.83391E-01 8.94942E-02 2.11630E-02
+1,2,3 3 HCP_A3 1500.00 5.32596E-02 6.42077E-01 1.13020E-03 3.03533E-01
+3,4 3 HCP_A3 1500.00 1.52246E-01 6.81293E-01 4.70457E-03 1.61756E-01
+1,2,3,4 3 HCP_A3 1500.00 1.21874E-01 6.50836E-01 2.43930E-03 2.24851E-01
+2,3 3 HCP_A3 1500.00 1.53186E-01 7.16659E-01 7.99174E-03 1.22163E-01
+2,3 3 HCP_A3 1500.00 3.08841E-02 8.60689E-01 4.94593E-02 5.89673E-02
+1,2,3 3 HCP_A3 1500.00 5.09364E-02 6.43088E-01 1.11498E-03 3.04861E-01
+1,3 3 HCP_A3 1500.00 9.15263E-02 6.25481E-01 8.27597E-05 2.82910E-01
+2,3 3 HCP_A3 1500.00 1.32705E-01 7.60468E-01 1.33024E-02 9.35243E-02
+1,2,3 3 HCP_A3 1500.00 6.94273E-02 6.37128E-01 1.26866E-03 2.92176E-01
+1,3 3 HCP_A3 1500.00 4.98897E-02 6.39032E-01 5.45529E-04 3.10533E-01
+1,3 3 HCP_A3 1500.00 3.74093E-02 6.48029E-01 7.57056E-04 3.13805E-01
+1,2,3,4 3 HCP_A3 1500.00 1.21874E-01 6.50836E-01 2.43930E-03 2.24851E-01
+1,2,3 3 HCP_A3 1500.00 8.13886E-02 6.36191E-01 1.41557E-03 2.81005E-01
+2,3 3 HCP_A3 1500.00 8.71823E-02 8.32255E-01 6.58595E-02 1.47029E-02
+1,3 3 HCP_A3 1500.00 1.35598E-01 6.51561E-01 9.92366E-04 2.11849E-01
+1,2,3 3 HCP_A3 1500.00 6.46643E-02 6.38178E-01 1.22150E-03 2.95936E-01
+2,3 3 HCP_A3 1500.00 6.17406E-02 7.04690E-01 1.84870E-03 2.31721E-01
+1,2,3 3 HCP_A3 1500.00 1.20147E-01 6.49832E-01 2.36986E-03 2.27652E-01
+1,2,3 3 HCP_A3 1500.00 6.97569E-02 6.37069E-01 1.27215E-03 2.91902E-01
+1,2,3 3 HCP_A3 1500.00 1.10943E-01 6.44764E-01 2.04809E-03 2.42245E-01
+3,4 3 HCP_A3 1500.00 1.74833E-01 6.79532E-01 2.74126E-03 1.42894E-01
+1,3 3 HCP_A3 1500.00 8.19355E-02 6.24722E-01 9.14060E-05 2.93251E-01
diff --git a/src/phase_SIGMA_D8B.dat b/src/phase_SIGMA_D8B.dat
new file mode 100644
index 0000000..edbfd82
--- /dev/null
+++ b/src/phase_SIGMA_D8B.dat
@@ -0,0 +1,76 @@
+1,2,5 5 SIGMA_D8B 1500.00 4.48169E-01 4.05312E-01 1.11002E-01 3.55169E-02
+1,2,5 5 SIGMA_D8B 1500.00 3.22457E-01 4.06186E-01 8.47839E-02 1.86573E-01
+1,2,3,5 5 SIGMA_D8B 1500.00 3.14768E-01 4.06396E-01 8.31122E-02 1.95724E-01
+1,2,5 5 SIGMA_D8B 1500.00 4.24604E-01 4.05070E-01 1.06326E-01 6.39996E-02
+1,2,5 5 SIGMA_D8B 1500.00 3.33352E-01 4.05916E-01 8.71470E-02 1.73585E-01
+1,2,5 5 SIGMA_D8B 1500.00 3.27143E-01 4.06066E-01 8.58013E-02 1.80989E-01
+
+1,2,3,5 5 SIGMA_D8B 1500.00 3.14768E-01 4.06396E-01 8.31122E-02 1.95724E-01
+1,3,5 5 SIGMA_D8B 1500.00 3.39732E-01 4.04832E-01 7.16835E-02 1.83753E-01
+
+2,3,5 5 SIGMA_D8B 1500.00 4.34378E-01 4.27523E-01 8.02077E-02 5.78908E-02
+2,3,5 5 SIGMA_D8B 1500.00 4.14270E-01 4.22636E-01 8.08174E-02 8.22764E-02
+1,2,3,5 5 SIGMA_D8B 1500.00 3.14768E-01 4.06396E-01 8.31122E-02 1.95724E-01
+2,3,5 5 SIGMA_D8B 1500.00 4.35045E-01 4.27598E-01 8.02826E-02 5.70746E-02
+2,3,5 5 SIGMA_D8B 1500.00 3.32187E-01 4.08493E-01 8.29419E-02 1.76379E-01
+2,3,5 5 SIGMA_D8B 1500.00 3.43558E-01 4.09993E-01 8.27817E-02 1.63667E-01
+
+1,4,5 5 SIGMA_D8B 1500.00 4.22510E-01 4.03627E-01 8.70672E-02 8.67953E-02
+1,4,5 5 SIGMA_D8B 1500.00 3.80837E-01 4.04527E-01 8.75261E-02 1.27111E-01
+
+2,4,5 5 SIGMA_D8B 1500.00 4.72942E-01 4.20876E-01 9.55160E-02 1.06654E-02
+2,4,5 5 SIGMA_D8B 1500.00 4.12270E-01 4.13172E-01 9.16711E-02 8.28865E-02
+2,4,5 5 SIGMA_D8B 1500.00 3.53293E-01 4.07169E-01 8.88038E-02 1.50734E-01
+
+1,4,5 5 SIGMA_D8B 1500.00 4.22510E-01 4.03627E-01 8.70672E-02 8.67953E-02
+1,5 5 SIGMA_D8B 1500.00 5.96160E-01 3.93391E-01 9.65126E-03 7.97715E-04
+1,5 5 SIGMA_D8B 1500.00 6.05635E-01 3.92249E-01 1.43711E-03 6.78965E-04
+1,2,5 5 SIGMA_D8B 1500.00 4.48169E-01 4.05312E-01 1.11002E-01 3.55169E-02
+1,5 5 SIGMA_D8B 1500.00 4.05275E-01 4.03422E-01 7.95555E-02 1.11748E-01
+1,5 5 SIGMA_D8B 1500.00 3.00481E-01 4.03926E-01 3.22712E-02 2.63322E-01
+1,2,5 5 SIGMA_D8B 1500.00 3.22457E-01 4.06186E-01 8.47839E-02 1.86573E-01
+1,2,3,5 5 SIGMA_D8B 1500.00 3.14768E-01 4.06396E-01 8.31122E-02 1.95724E-01
+1,5 5 SIGMA_D8B 1500.00 4.85383E-01 3.98629E-01 4.10706E-02 7.49173E-02
+1,2,5 5 SIGMA_D8B 1500.00 4.24604E-01 4.05070E-01 1.06326E-01 6.39996E-02
+1,2,5 5 SIGMA_D8B 1500.00 3.33352E-01 4.05916E-01 8.71470E-02 1.73585E-01
+1,5 5 SIGMA_D8B 1500.00 4.82915E-01 3.95904E-01 1.17293E-02 1.09451E-01
+1,5 5 SIGMA_D8B 1500.00 5.18159E-01 3.99872E-01 5.91040E-02 2.28659E-02
+1,2,5 5 SIGMA_D8B 1500.00 3.27143E-01 4.06066E-01 8.58013E-02 1.80989E-01
+1,4,5 5 SIGMA_D8B 1500.00 3.80837E-01 4.04527E-01 8.75261E-02 1.27111E-01
+1,3,5 5 SIGMA_D8B 1500.00 3.39732E-01 4.04832E-01 7.16835E-02 1.83753E-01
+1,5 5 SIGMA_D8B 1500.00 2.97441E-01 4.06104E-01 6.40142E-02 2.32442E-01
+
+2,3,5 5 SIGMA_D8B 1500.00 4.34378E-01 4.27523E-01 8.02077E-02 5.78908E-02
+2,4,5 5 SIGMA_D8B 1500.00 4.72942E-01 4.20876E-01 9.55160E-02 1.06654E-02
+2,3,5 5 SIGMA_D8B 1500.00 4.14270E-01 4.22636E-01 8.08174E-02 8.22764E-02
+2,4,5 5 SIGMA_D8B 1500.00 4.12270E-01 4.13172E-01 9.16711E-02 8.28865E-02
+1,2,5 5 SIGMA_D8B 1500.00 4.48169E-01 4.05312E-01 1.11002E-01 3.55169E-02
+2,5 5 SIGMA_D8B 1500.00 4.14568E-01 4.23113E-01 8.03747E-02 8.19435E-02
+2,4,5 5 SIGMA_D8B 1500.00 3.53293E-01 4.07169E-01 8.88038E-02 1.50734E-01
+1,2,5 5 SIGMA_D8B 1500.00 3.22457E-01 4.06186E-01 8.47839E-02 1.86573E-01
+1,2,3,5 5 SIGMA_D8B 1500.00 3.14768E-01 4.06396E-01 8.31122E-02 1.95724E-01
+1,2,5 5 SIGMA_D8B 1500.00 4.24604E-01 4.05070E-01 1.06326E-01 6.39996E-02
+2,3,5 5 SIGMA_D8B 1500.00 4.35045E-01 4.27598E-01 8.02826E-02 5.70746E-02
+1,2,5 5 SIGMA_D8B 1500.00 3.33352E-01 4.05916E-01 8.71470E-02 1.73585E-01
+2,5 5 SIGMA_D8B 1500.00 4.16147E-01 4.21761E-01 8.21494E-02 7.99425E-02
+2,3,5 5 SIGMA_D8B 1500.00 3.32187E-01 4.08493E-01 8.29419E-02 1.76379E-01
+1,2,5 5 SIGMA_D8B 1500.00 3.27143E-01 4.06066E-01 8.58013E-02 1.80989E-01
+2,3,5 5 SIGMA_D8B 1500.00 3.43558E-01 4.09993E-01 8.27817E-02 1.63667E-01
+
+2,3,5 5 SIGMA_D8B 1500.00 4.34378E-01 4.27523E-01 8.02077E-02 5.78908E-02
+3,5 5 SIGMA_D8B 1500.00 5.28663E-01 4.07363E-01 5.00503E-02 1.39235E-02
+2,3,5 5 SIGMA_D8B 1500.00 4.14270E-01 4.22636E-01 8.08174E-02 8.22764E-02
+3,3,5 5 SIGMA_D8B 1500.00 4.85342E-01 4.13905E-01 3.33607E-02 6.73927E-02
+1,2,3,5 5 SIGMA_D8B 1500.00 3.14768E-01 4.06396E-01 8.31122E-02 1.95724E-01
+2,3,5 5 SIGMA_D8B 1500.00 4.35045E-01 4.27598E-01 8.02826E-02 5.70746E-02
+2,3,5 5 SIGMA_D8B 1500.00 3.32187E-01 4.08493E-01 8.29419E-02 1.76379E-01
+1,3,5 5 SIGMA_D8B 1500.00 3.39732E-01 4.04832E-01 7.16835E-02 1.83753E-01
+2,3,5 5 SIGMA_D8B 1500.00 3.43558E-01 4.09993E-01 8.27817E-02 1.63667E-01
+
+1,4,5 5 SIGMA_D8B 1500.00 4.22510E-01 4.03627E-01 8.70672E-02 8.67953E-02
+2,4,5 5 SIGMA_D8B 1500.00 4.72942E-01 4.20876E-01 9.55160E-02 1.06654E-02
+2,4,5 5 SIGMA_D8B 1500.00 4.12270E-01 4.13172E-01 9.16711E-02 8.28865E-02
+2,4,5 5 SIGMA_D8B 1500.00 3.53293E-01 4.07169E-01 8.88038E-02 1.50734E-01
+4,5 5 SIGMA_D8B 1500.00 3.57469E-01 4.07264E-01 8.88442E-02 1.46423E-01
+1,4,5 5 SIGMA_D8B 1500.00 3.80837E-01 4.04527E-01 8.75261E-02 1.27111E-01
+
diff --git a/src/phb.c++ b/src/phb.c++
new file mode 100644
index 0000000..8a2a123
--- /dev/null
+++ b/src/phb.c++
@@ -0,0 +1,426 @@
+#include <fstream.h>
+#include <strstream.h>
+#include "mclib.h"
+#include "drawpd.h"
+#include "parse.h"
+#include "getvalue.h"
+#include "lstsqr.h"
+#include "version.h"
+#include "teci.h"
+#include "keci.h"
+#include "plugin.h"
+
+extern char *helpstring;
+
+GenericPlugIn<KSpaceECI> *GenericPlugIn<KSpaceECI>::list=NULL;
+
+int main(int argc, char *argv[]) {
+  char *delim="\t";
+  int help=0;
+  Real mu0=MAXFLOAT;
+  Real T0=MAXFLOAT;
+  Real maxdmu=MAXFLOAT;
+  Real mu_gap=0;
+  Real maxdT=MAXFLOAT;
+  Real enclosed_radius=0.;
+  int init_gs[2]={-2,-2};
+  char *lat_dir[]={".","."};
+  char *my_init_str[]={"",""};
+  int printlro=0;
+  Real threshold=3.;
+  int sigdig=6;
+  int quiet=0;
+  char *outfile="mc.out";
+  Real kboltzman=1.;
+  int keV=0;
+  int seed=0;
+  Real lte_prec=0;
+  int go_down=0;
+  Real large_step=1e50;
+  Real x_prec=0;
+  char *kspace_labels="";
+  AskStruct options[]={
+    {"","PHase Boundary " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-h","Help",BOOLVAL,&help},
+    {"-mu","initial chemical potential",REALVAL,&mu0},
+    {"-T","initial temperature",REALVAL,&T0},
+    {"-dmu","chemical potential adjustment step",REALVAL,&maxdmu},
+    {"-dT","temperature step",REALVAL,&maxdT},
+    {"-mug","Gap between the mu in phase 1 and mu in phase 2 (default: 0)",REALVAL,&mu_gap},
+    {"-ltep","threshold free energy precision to use MC instead of LTE (in units of T) (default: always MC)",REALVAL,&lte_prec},
+    {"-er","enclosed radius",REALVAL,&enclosed_radius},
+    {"-gs1","ground state for phase #1",INTVAL,&(init_gs[0])},
+    {"-gs2","ground state for phase #2",INTVAL,&(init_gs[1])},
+    {"-is1","File name containing a user-specified initial configuration (replaces -gs1)",STRINGVAL,&(my_init_str[0])},
+    {"-is2","File name containing a user-specified initial configuration (replaces -gs2)",STRINGVAL,&(my_init_str[1])},
+
+    {"-d1","directory for phase #1 (default: current dir)",STRINGVAL,&(lat_dir[0])},
+    {"-d2","directory for phase #2 (default: current dir)",STRINGVAL,&(lat_dir[1])},
+    {"-lro","print long range order parameter",BOOLVAL,&printlro},
+    {"-tstat","Critical value of the test for discontinuity",REALVAL,&threshold},
+    {"-smax","Maximum step (experimental feature)",REALVAL,&large_step},
+    {"-sigdig","Number of significant digits printed",INTVAL,&sigdig},
+    {"-q","Quiet (do not write to stdout)",BOOLVAL,&quiet},
+    {"-o","Output file (default: mc.out)",STRINGVAL,&outfile},
+    {"-k","Boltzman's constant (conversion factor from T to energy)",REALVAL,&kboltzman},
+    {"-keV","Set Boltzman's constant to 8.617e-5 so that temperature is in K when energy is in eV",BOOLVAL,&keV},
+    {"-sd","Seed for random number generation (default: use clock)",INTVAL,&seed},
+    {"-dn","Go down in temperature",BOOLVAL,&go_down},
+    {"-dx","Concentration Precision",REALVAL,&x_prec},
+    {"-ks","Specify how k space ECI are calculated (e.g. -ks=cs).",STRINGVAL,&kspace_labels}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (help) {
+    cout << helpstring;
+    exit(1);
+  }
+  if (keV) {kboltzman=8.617e-5;}
+  if (mu0==MAXFLOAT ^ T0==MAXFLOAT)  ERRORQUIT("Specify both -mu and -T   or   neither of them");
+  if ((T0==MAXFLOAT || T0==0) && lte_prec==0) ERRORQUIT("Specify the -ltep option (e.g. -ltep=5e-3) or start at T>0.");
+  if (maxdT==MAXFLOAT)   ERRORQUIT("Specify -dT");
+
+  for (int phase=0; phase<2; phase++) {
+    if (strlen(my_init_str[phase])>0) {
+      init_gs[phase]=-1;
+    }
+  }
+
+  if (init_gs[0]==-2) ERRORQUIT("Specify -gs1");
+  if (init_gs[1]==-2) ERRORQUIT("Specify -gs2");
+  if (enclosed_radius==0) ERRORQUIT("Specify -er");
+  if (! (x_prec>0.)) ERRORQUIT("Specify -dx");
+  T0*=kboltzman;
+  maxdT*=kboltzman;
+  lte_prec*=kboltzman;
+
+  rndseed(seed);
+
+  Structure init_str[2];
+  PhaseThermoData *lte[2];
+  PhaseThermoData *mf[2];
+  MonteCarlo *mc[2];
+  MultiKSpaceECI multi_kspace_eci[2];
+  PolyInterpolatorBig<Array<Real> > teci[2];
+  PolyInterpolatorBig<Array<Real> > teeci[2];
+  Real e_scale[2];
+
+  for (int phase=0; phase<2; phase++) {
+    char cur_dir[MAX_LINE_LEN];
+    getcwd(cur_dir,MAX_LINE_LEN);
+    chdir_robust(lat_dir[phase]);
+
+    Structure lattice;
+    Array<Arrayint> labellookup;
+    Array<AutoString> label;
+    rMatrix3d axes;
+    {
+      ifstream latticefile("lat.in");
+      if (!latticefile) ERRORQUIT("Unable to open lat.in");
+      parse_lattice_file(&lattice.cell, &lattice.atom_pos, &lattice.atom_type, &labellookup, &label, latticefile, &axes);
+      wrap_inside_cell(&lattice.atom_pos,lattice.atom_pos,lattice.cell);
+    }
+    for (int i=0; i<labellookup.get_size(); i++) {
+      if (labellookup(i).get_size()>2)
+	ERRORQUIT ("Sorry, only binary alloys implemented");
+    }
+    SpaceGroup spacegroup;
+    spacegroup.cell=lattice.cell;
+    find_spacegroup(&spacegroup.point_op,&spacegroup.trans,lattice.cell,lattice.atom_pos,lattice.atom_type);
+
+    int nbsite=0;
+    for (nbsite=0; nbsite<lattice.atom_pos.get_size(); nbsite++) {
+      if (labellookup(lattice.atom_type(nbsite)).get_size()==1) break;
+    }
+    if (nbsite==0) ERRORQUIT("Need at least one site with multiple species in lattice file.");
+    Structure lattice_only;
+    lattice_only.cell=lattice.cell;
+    lattice_only.atom_pos.resize(nbsite);
+    lattice_only.atom_type.resize(nbsite);
+    for (int i=0; i<lattice_only.atom_pos.get_size(); i++) {
+      lattice_only.atom_pos(i) =lattice.atom_pos(i);
+      lattice_only.atom_type(i)=lattice.atom_type(i);
+    }
+
+    LinkedList<Cluster> clusterlist;
+    {
+      ifstream clusterfile("clusters.out");
+      if (!clusterfile) ERRORQUIT("Unable to open clusters.out");
+      read_clusters_and_eci(&clusterlist,NULL,clusterfile,clusterfile,axes);
+      read_t_dep_eci_file(&(teci[phase]),&(teeci[phase]),clusterlist.get_size(),kboltzman);
+    }
+    
+    Array<Structure> gs_list;
+    {
+      ifstream strfile("gs_str.out");
+      if (!strfile) ERRORQUIT("Unable to open gs_str.out");
+      LinkedList<Structure> gs_llist;
+      while (!strfile.eof()) {
+	Structure str;
+	parse_structure_file(&str.cell,&str.atom_pos,&str.atom_type,label,strfile);
+	if (!fix_atom_type(&str, lattice, labellookup,1)) ERRORQUIT("Error reading gs_str.out");
+	skip_to_next_structure(strfile);
+	wrap_inside_cell(&str.atom_pos,str.atom_pos,str.cell);
+	for (int s=0; s<str.atom_type.get_size(); s++) {
+	  str.atom_type(s)=-1+2*str.atom_type(s);
+	}
+	gs_llist << new Structure(str);
+      }
+      LinkedList_to_Array(&gs_list,gs_llist);
+    }
+    int nb_gs=gs_list.get_size();
+    if (init_gs[phase]>=nb_gs || init_gs[phase]<-1) ERRORQUIT("-gs option is out of range.");
+
+    Structure disordered=lattice_only;
+    for (int i=0; i<disordered.atom_type.get_size(); i++) {disordered.atom_type(i)=0;}
+
+   
+
+    if (strlen(my_init_str[phase])>0) {
+      cerr << "Reading phase " << (phase+1) << ": ";
+      ifstream strfile(my_init_str[phase]);
+      if (!strfile) {
+	ERRORQUIT("Unable to open initial structure file");
+      }
+      Structure mystr;
+      parse_structure_file(&mystr.cell,&mystr.atom_pos,&mystr.atom_type,label,strfile);
+      if (!fix_atom_type(&mystr, lattice, labellookup,1)) ERRORQUIT("Error reading initial structure file");
+      wrap_inside_cell(&mystr.atom_pos,mystr.atom_pos,mystr.cell);
+      for (int s=0; s<mystr.atom_type.get_size(); s++) {
+	mystr.atom_type(s)=-1+2*mystr.atom_type(s);
+      }
+      init_str[phase]=mystr;
+    }
+    else {
+      init_str[phase]=(init_gs[phase]==-1 ? disordered : gs_list(init_gs[phase]));
+    }
+
+    lte[phase]=new TDependentECIPhase("LTE",lattice_only,spacegroup,init_str[phase],clusterlist,teci[phase]);
+    mf[phase] =new TDependentECIPhase("MF",lattice_only,spacegroup,init_str[phase],clusterlist,teci[phase]);
+
+    {
+      Array<Real> eci;
+      teci[phase].interpol(&eci,0.);
+      LinkedList<Real> eci_l;
+      eci_l << eci;
+      HTE_ThermoData hte(lattice_only,spacegroup,init_str[phase],clusterlist,eci_l);
+      e_scale[phase]=hte.F_of_x(0.,0.)-(hte.F_of_x(0.,-1.)+hte.F_of_x(0.,1.))/2.;
+    }
+    iVector3d simple_supercell;
+    find_common_simple_supercell(&simple_supercell,lattice_only.cell,init_str[phase].cell);
+    rMatrix3d mat_simple_supercell;
+    mat_simple_supercell.diag(to_real(simple_supercell));
+    iVector3d fit_sphere;
+    fit_sphere=find_sphere_bounding_box(lattice_only.cell*mat_simple_supercell,2.*enclosed_radius);
+    for (int i=0; i<3; i++) {simple_supercell(i)*=fit_sphere(i);}
+    cout << "Phase " << phase+1 << " size: " << simple_supercell << endl;
+    if (strlen(kspace_labels)>0) {
+      if (lte_prec!=0) ERRORQUIT("LTE not implemented with k-space cluster expansion.");
+      if (!check_plug_in(KSpaceECI(),kspace_labels)) {
+	ERRORQUIT("Aborting");
+      }
+      make_plug_in_list(&(multi_kspace_eci[phase]), kspace_labels);
+      multi_kspace_eci[phase].check_only_one();
+      LinkedListIterator<KSpaceECI> i(multi_kspace_eci[phase]);
+      for (; i; i++) {
+	i->static_init(lattice_only);
+      }
+      mc[phase]=new KSpaceMonteCarlo(lattice_only,simple_supercell,spacegroup,clusterlist,&(multi_kspace_eci[phase]));
+    }
+    else {
+      mc[phase]=new MonteCarlo(lattice_only,simple_supercell,spacegroup,clusterlist);
+    }
+    chdir_robust(cur_dir);
+  }
+  if (maxdmu==MAXFLOAT) {maxdmu=MAX(fabs(e_scale[0]),fabs(e_scale[1]))/100.;}
+
+  ofstream mcfile(outfile);
+  mcfile.setf(ios::fixed);
+  mcfile.precision(sigdig);
+  cout.setf(ios::fixed);
+  cout.precision(sigdig);
+
+  Real old_dT=MAXFLOAT;
+  Real old_dmu=MAXFLOAT;
+
+  Real chkconc[2];
+  {
+    for (int ph=0; ph<2; ph++) {
+      chkconc[ph]=0;
+      for (int at=0; at<init_str[ph].atom_type.get_size(); at++) {
+	chkconc[ph]+=(Real)(init_str[ph].atom_type(at));
+      }
+      chkconc[ph]/=(Real)(init_str[ph].atom_type.get_size());
+    }
+
+  }
+  // int left0_right1=(lte[1]->x(0,0) > lte[0]->x(0,0));
+  int left0_right1=(chkconc[1] > chkconc[0]);
+
+  if (mu0==MAXFLOAT) {
+    mu0=(lte[1]->phi(0,0)-lte[0]->phi(0,0))/(lte[1]->x(0,0)-lte[0]->x(0,0));
+    T0=maxdT;
+
+    ostrstream line;
+    line.setf(ios::fixed);
+    line.precision(sigdig);
+    if (printlro) {
+      line << 0 << delim << mu0 << delim
+	   << lte[0]->x(0,mu0) << delim << lte[1]->x(0,mu0) << delim
+	   << lte[0]->phi(0,mu0) << delim << lte[1]->phi(0,mu0) << delim
+	   << 1 << delim << 1 << delim
+	   << endl << '\0';
+    }
+    else {
+      line << 0 << delim << mu0 << delim
+	   << lte[0]->x(0,mu0) << delim << lte[1]->x(0,mu0) << delim
+	   << lte[0]->phi(0,mu0) << delim << lte[1]->phi(0,mu0) << delim
+	   << endl << '\0';
+    }
+    mcfile << line.str() << flush;
+    if (!quiet) {cout << line.str() << flush;}
+    old_dT=maxdT;
+    old_dmu=0;
+  }
+
+  Real T=T0;
+  Real mu=mu0;
+  LinkedList<Real> order_list[2];
+
+  int mc_started[2]={0,0};
+
+  while (1) {
+    Real E[2],x[2],lro[2];
+    int discont[2];
+    Array<Real> order_array[2];
+    for (int phase=0; phase<2; phase++) {
+      LinkedList_to_Array(&order_array[phase],order_list[phase]);
+    }
+    int secondpass=0;
+    while (1) {
+      for (int phase=0; phase<2; phase++) {
+	if (lte_prec>0 && (fabs(lte[phase]->phi(T,mu)-mf[phase]->phi(T,mu)) < lte_prec && lte[phase]->phi(T,mu)!=MAXFLOAT)) {
+	  E[phase]=E_from_phi(T,mu,lte[phase]);
+	  x[phase]=lte[phase]->x(T,mu);
+	  lro[phase]=1.;
+	  discont[phase]=0;
+	}
+	else {
+	  if (!mc_started[phase]) {
+	    mc[phase]->init_structure(init_str[phase]);
+	    mc_started[phase]=1;
+	  }
+	  Array<Real> eci;
+	  teci[phase].interpol(&eci,T);
+	  mc[phase]->set_eci(eci);
+	  mc[phase]->init_run(T,mu+mu_gap*(phase==0 ? -1.:1. ));
+	  MCOutputData mcdata;
+	  run_mc(&mcdata,mc[phase],1,0,x_prec);
+	  //	  fix_energy(&mcdata,teci[phase],T);
+	  fix_energy(&(mcdata.E),mcdata.mult,mcdata.corr,teci[phase],T);
+	  E[phase]=mcdata.E;
+	  x[phase]=mcdata.x;
+	  lro[phase]=mcdata.lro;
+	  cout << "Phase " << phase+1 << " n_equil= " << mcdata.n_equil << " n_avg= " << mcdata.n_step << endl;
+	  discont[phase]=(detect_discontinuity(order_array[phase],x[phase])
+                       > detect_discontinuity(order_array[1-phase],x[phase]));
+	}
+      }
+      if (!discont[0] && !discont[1]) {break;}
+      cout << discont[0] << delim << discont[1] << endl;
+      if (discont[0] && discont[1]) {
+	mc_started[0]=0;
+	mc_started[1]=0;
+	continue;
+      }
+      cout << "Looking for phase transition..." << endl;
+      cout << "mu           x" << endl;
+      if (secondpass) maxdmu/=2.;
+      secondpass=1;
+      Real mu_bounds[2];
+      Real new_mu=mu;
+      Real dmu=maxdmu*(discont[1] ^ left0_right1 ? -1 : 1);
+      int phase=discont[1];
+      Real xx;
+      do {
+        new_mu+=dmu;
+	mc[phase]->init_run(T,new_mu);
+	MCOutputData mcdata;
+	run_mc(&mcdata,mc[phase],1,0,x_prec);
+	xx=mcdata.x;
+	cout << new_mu << delim << xx << endl;
+      } while (detect_discontinuity(order_array[phase],xx)>detect_discontinuity(order_array[1-phase],xx));
+      mu_bounds[0]=new_mu;
+      dmu=-dmu;
+      do {
+        new_mu+=dmu;
+	mc[phase]->init_run(T,new_mu);
+	MCOutputData mcdata;
+	run_mc(&mcdata,mc[phase],1,0,x_prec);
+	xx=mcdata.x;
+	cout << new_mu << delim << xx << endl;
+      } while (detect_discontinuity(order_array[1-phase],xx)>detect_discontinuity(order_array[phase],xx));
+      mu_bounds[1]=new_mu;
+      mu=(mu_bounds[0]+mu_bounds[1])/2.;
+      mc_started[phase]=0;
+      
+      old_dT=MAXFLOAT;
+      old_dmu=MAXFLOAT;
+    }
+    if (discont[0] && discont[1]) {break;}
+    for (int phase=0; phase<2; phase++) {
+      order_list[phase] << new Real(x[phase]);
+    }
+    
+    ostrstream line;
+    if (printlro) {
+      line << T/kboltzman << delim << mu << delim
+	   << x[0] << delim << x[1] << delim
+	   << E[0] << delim << E[1] << delim
+	   << lro[0] << delim << lro[1] << delim
+	   << endl << '\0';
+    }
+    else{
+      line << T/kboltzman << delim << mu << delim
+	   << x[0] << delim << x[1] << delim
+	   << E[0] << delim << E[1] << delim
+	   << endl << '\0';
+    }
+    mcfile << line.str() << flush;
+    if (!quiet) {cout << line.str() << flush;}
+
+    Real dT,dmu;
+    if (fabs(x[1]-x[0])<threshold*x_prec) {break;}
+    if (fabs(E[1]-E[0])/sqr(T)<1./(large_step*maxdT)) {
+      dT=maxdT;
+      dmu=0.;
+    }
+    else {
+      dT=sqr(T)/(E[1]-E[0]);
+      dmu=-T/(x[1]-x[0]);
+      Real scale=dT/maxdT;
+      dT/=scale;
+      dmu/=scale;
+    }
+    if (dT<0 ^ go_down) {dT=-dT; dmu=-dmu;}
+
+    if (old_dT==MAXFLOAT) {
+      T+=dT;
+      mu+=dmu;
+    }
+    else {
+      T +=1.5*dT -0.5*old_dT;
+      mu+=1.5*dmu-0.5*old_dmu;
+    }
+    if (T<0) {break;}
+    old_dT=dT;
+    old_dmu=dmu;
+  }
+  for (int phase=0; phase<2; phase++) {
+    delete lte[phase];
+    delete mf[phase];
+    delete mc[phase];
+  }
+}
diff --git a/src/phbhelp.c++ b/src/phbhelp.c++
new file mode 100644
index 0000000..c519e5e
--- /dev/null
+++ b/src/phbhelp.c++
@@ -0,0 +1,89 @@
+char *helpstring=""
+"This is Monte Carlo code which automatically follows a given phase boundary.\n"
+"\n"
+"Input files: (see maps documentation)\n"
+"  lat.in         (describes the lattice)\n"
+"  gs_str.out     (lists the ground states)\n"
+"  eci.out        (ECI)\n"
+"  clusters.out    (clusters)\n"
+"\n"
+"You have to provide, on the command line, the following parameters:\n"
+"\n"
+"-The two phases which are in equilibrium.\n"
+"  For instance,\n"
+"    -gs1=0 -gs2=1\n"
+"  If there are n ground states, phases are numbered from 0 to n-1 .\n"
+"  These ground states are read in from gs_str.out\n"
+"  The disordered state is labelled by the number -1.\n"
+"\n"
+"  If the two phases are on different lattices, you need to specify\n"
+"  the path that give access to the files \n"
+"    lat.in\n"
+"    gs_str.out\n"
+"    eci.out\n"
+"    clusters.out\n"
+"  for each lattice. For instance\n"
+"   -d1=../fcc/ -d2=../hcp/\n"
+"  If either or both options are omitted, the files are read from the\n"
+"  current directory.\n"
+"  \n"
+"-The starting temperature and chemical potential\n"
+"  for instance,\n"
+"  -T=100 -mu=0.125\n"
+"  (Make sure to set blotzmann's constant appropriately.)\n"
+"  (If you tracing the phase boundary between two ordered phases, starting from\n"
+"  0K, you do not need to specify a starting T and mu.)\n"
+"\n"
+"-The temperature step\n"
+"  for instance -dT=50\n"
+"\n"
+"-The 'enclosed radius', which sets the system size\n"
+"  for instance, -er=35\n"
+"  (see emc2 documentation for more information)\n"
+"\n"
+"-The precision of the calculation\n"
+" This is expressed as the desired precision of the average concentration.\n"
+"  For instance, -dx=1e-3\n"
+" The code automatically finds the equilibration time and the number\n"
+" Monte Carlo steps needed to obtain the target standard deviation\n"
+" of the average concentration.\n"
+"\n"
+"There are a number of optional parameters as well.\n"
+"\n"
+" -ltep: The low temperature expansion is used to find the free energy\n"
+"  at low temperature. -ltep gives the maximum error allowed before\n"
+"  Monte Carlo is used instead of LTE.\n"
+"\n"
+" -dmu: The step in chemical potential used when scanning in search\n"
+"  of the phase boundary.\n"
+"  for instance, -dmu=0.005\n"
+"  Sometimes, the algorithm looses track of the phase boundary\n"
+"  (because of statistical errors). When that happens, it scans\n"
+"  a range of values of the chemical potential in search of the\n"
+"  boudary of the hysteresis loop associated with the first\n"
+"  order transition of interest. It then position itself in the\n"
+"  middle of it. dmu is the step size used for that search.\n"
+"  Note that the code will automatically shrink dmu if needed.\n"
+"  By default, dmu is automaticaly set to the formation energy\n"
+"  of a disordered alloy times 0.01.\n"
+"\n"
+"  -mug lets you specify a small difference in chemical potential \n"
+"  between the phases, to make the code less sensitive to accidental\n"
+"  phase transition.\n"
+"\n"
+"  -k sets boltzman's constant (see emc2 documentation)\n"
+"  -keV\n"
+"\n"
+"  -dn indicates that the boundary must be folowed downward\n"
+"   (decreasing  T)\n"
+"\n"
+"Output file:\n"
+"\n"
+"  Column      Value\n"
+"  1           temperature\n"
+"  2           chemical potential\n"
+"  3           concentration of phase 1 in [-1,1]\n"
+"  4           concentration of phase 2 in [-1,1]\n"
+"  5           energy of phase 1\n"
+"  6           energy of phase 2\n"
+;
diff --git a/src/phbhelp.hlp b/src/phbhelp.hlp
new file mode 100644
index 0000000..e8600c6
--- /dev/null
+++ b/src/phbhelp.hlp
@@ -0,0 +1,87 @@
+This is Monte Carlo code which automatically follows a given phase boundary.
+
+Input files: (see maps documentation)
+  lat.in         (describes the lattice)
+  gs_str.out     (lists the ground states)
+  eci.out        (ECI)
+  clusters.out    (clusters)
+
+You have to provide, on the command line, the following parameters:
+
+-The two phases which are in equilibrium.
+  For instance,
+    -gs1=0 -gs2=1
+  If there are n ground states, phases are numbered from 0 to n-1 .
+  These ground states are read in from gs_str.out
+  The disordered state is labelled by the number -1.
+
+  If the two phases are on different lattices, you need to specify
+  the path that give access to the files 
+    lat.in
+    gs_str.out
+    eci.out
+    clusters.out
+  for each lattice. For instance
+   -d1=../fcc/ -d2=../hcp/
+  If either or both options are omitted, the files are read from the
+  current directory.
+  
+-The starting temperature and chemical potential
+  for instance,
+  -T=100 -mu=0.125
+  (Make sure to set blotzmann's constant appropriately.)
+  (If you tracing the phase boundary between two ordered phases, starting from
+  0K, you do not need to specify a starting T and mu.)
+
+-The temperature step
+  for instance -dT=50
+
+-The 'enclosed radius', which sets the system size
+  for instance, -er=35
+  (see emc2 documentation for more information)
+
+-The precision of the calculation
+ This is expressed as the desired precision of the average concentration.
+  For instance, -dx=1e-3
+ The code automatically finds the equilibration time and the number
+ Monte Carlo steps needed to obtain the target standard deviation
+ of the average concentration.
+
+There are a number of optional parameters as well.
+
+ -ltep: The low temperature expansion is used to find the free energy
+  at low temperature. -ltep gives the maximum error allowed before
+  Monte Carlo is used instead of LTE.
+
+ -dmu: The step in chemical potential used when scanning in search
+  of the phase boundary.
+  for instance, -dmu=0.005
+  Sometimes, the algorithm looses track of the phase boundary
+  (because of statistical errors). When that happens, it scans
+  a range of values of the chemical potential in search of the
+  boudary of the hysteresis loop associated with the first
+  order transition of interest. It then position itself in the
+  middle of it. dmu is the step size used for that search.
+  Note that the code will automatically shrink dmu if needed.
+  By default, dmu is automaticaly set to the formation energy
+  of a disordered alloy times 0.01.
+
+  -mug lets you specify a small difference in chemical potential 
+  between the phases, to make the code less sensitive to accidental
+  phase transition.
+
+  -k sets boltzman's constant (see emc2 documentation)
+  -keV
+
+  -dn indicates that the boundary must be folowed downward
+   (decreasing  T)
+
+Output file:
+
+  Column      Value
+  1           temperature
+  2           chemical potential
+  3           concentration of phase 1 in [-1,1]
+  4           concentration of phase 2 in [-1,1]
+  5           energy of phase 1
+  6           energy of phase 2
diff --git a/src/phonlib.c++ b/src/phonlib.c++
new file mode 100644
index 0000000..d225303
--- /dev/null
+++ b/src/phonlib.c++
@@ -0,0 +1,912 @@
+#include "phonlib.h"
+#include <fstream.h>
+
+void remove_vacancies(Structure *p_str, const Array<AutoString> &label, const char *specie) {
+  Structure str=*p_str;
+  int newsize=str.atom_type.get_size();
+  for (int at=0; at<str.atom_type.get_size(); at++) {
+    if (strcmp(label(str.atom_type(at)),specie)==0) {newsize--;}
+  }
+  p_str->atom_pos.resize(newsize);
+  p_str->atom_type.resize(newsize);
+  int at=0;
+  for (int i=0; i<str.atom_type.get_size(); i++) {
+    if (strcmp(label(str.atom_type(i)),specie)!=0) {
+      p_str->atom_pos(at)=str.atom_pos(i);
+      p_str->atom_type(at)=str.atom_type(i);
+      at++;
+    }
+  }
+}
+
+void add_rVector3d_to_ArrayReal(Array<Real> *pa, int at, const rVector3d &v) {
+  for (int i=0; i<3; i++) {
+    (*pa)(at*3+i)+=v(i);
+  }
+}
+
+void make_nn_forcek(LinkedList<PairSpring> *p_pair, const Structure &str_ideal, const Structure &str_relax, const LinkedList<SpringSvsL> &spring_data) {
+	rMatrix3d inv_cell=!str_ideal.cell;
+	LinkedList<Array<rVector3d> > old_pair;
+	for (int at=0; at<str_ideal.atom_pos.get_size(); at++) {
+		Real r=find_1nn_radius(str_ideal,at)+zero_tolerance;
+		AtomPairIterator pair(str_ideal.cell,str_ideal.atom_pos(at),str_ideal.atom_pos);
+		while (get_length_quick(pair)<=r) {
+			LinkedListIterator<Array<rVector3d> > old_p(old_pair);
+			for (; old_p; old_p++) {
+				if (equivalent_mod_cell(pair,*old_p,inv_cell)) break;
+			}
+			if (!old_p) {
+				old_pair << new Array<rVector3d>(pair);
+				PairSpring ps;
+				ps.whichatom[0]=which_atom(str_ideal.atom_pos, pair(0), inv_cell);
+				ps.whichatom[1]=which_atom(str_ideal.atom_pos, pair(1), inv_cell);
+				rVector3d ideal_offset=(pair(1)-pair(0))-(str_ideal.atom_pos(ps.whichatom[1])-str_ideal.atom_pos(ps.whichatom[0]));
+				ps.cell_shift=inv_cell*ideal_offset;
+				ps.dr=str_relax.atom_pos(ps.whichatom[1])+str_relax.cell*ps.cell_shift-str_relax.atom_pos(ps.whichatom[0]);
+				LinkedListIterator<SpringSvsL> si(spring_data);
+				for (; si; si++) {
+					if (   str_ideal.atom_type(ps.whichatom[0])==si->atom_type[0]
+					    && str_ideal.atom_type(ps.whichatom[1])==si->atom_type[1]) break;
+					if (   str_ideal.atom_type(ps.whichatom[0])==si->atom_type[1]
+					    && str_ideal.atom_type(ps.whichatom[1])==si->atom_type[0]) break;
+				}
+				if (!si) {
+				  cerr << "Did not find spring in make_nn_forcek. Ignoring" << endl;
+				}
+				else {
+				  Real l=norm(ps.dr);
+				  Real s=0.;
+				  for (int i=0; i<si->forcek(0).get_size(); i++) {
+				    s+=si->forcek(0)(i)*ipow(l,i);
+				  }
+				  Real b=0.;
+				  for (int i=0; i<si->forcek(1).get_size(); i++) {
+				    b+=si->forcek(1)(i)*ipow(l,i);
+				  }
+				  rMatrix3d diag;
+				  diag.zero();
+				  diag(0,0)=s;
+				  diag(1,1)=b;
+				  diag(2,2)=b;
+				  rVector3d u=ps.dr;
+				  u.normalize();
+				  rVector3d pu=find_perpendicular(u);
+				  rMatrix3d rot;
+				  rot.set_column(0,u);
+				  rot.set_column(1,pu);
+				  rot.set_column(2,u^pu);
+				  ps.forcek=rot*diag*(~rot);
+				  (*p_pair) << new PairSpring(ps);
+				}
+			}
+			pair++;
+		}
+	}
+}
+
+void make_nn_forcek(LinkedList<PairSpring> *p_pair, const Structure &str_ideal, const Structure &str_relax, const LinkedList<SpringSvsL> &spring_data, const LinkedList<rMatrix3d> &dirdep_mat, const Array<Real> &conc, const MultiDimPoly &multipoly) {
+	rMatrix3d inv_cell=!str_ideal.cell;
+	LinkedList<Array<rVector3d> > old_pair;
+	for (int at=0; at<str_ideal.atom_pos.get_size(); at++) {
+		Real r=find_1nn_radius(str_ideal,at)+zero_tolerance;
+		AtomPairIterator pair(str_ideal.cell,str_ideal.atom_pos(at),str_ideal.atom_pos);
+		while (get_length_quick(pair)<=r) {
+			LinkedListIterator<Array<rVector3d> > old_p(old_pair);
+			for (; old_p; old_p++) {
+				if (equivalent_mod_cell(pair,*old_p,inv_cell)) break;
+			}
+			if (!old_p) {
+				old_pair << new Array<rVector3d>(pair);
+				PairSpring ps;
+				ps.whichatom[0]=which_atom(str_ideal.atom_pos, pair(0), inv_cell);
+				ps.whichatom[1]=which_atom(str_ideal.atom_pos, pair(1), inv_cell);
+				rVector3d ideal_offset=(pair(1)-pair(0))-(str_ideal.atom_pos(ps.whichatom[1])-str_ideal.atom_pos(ps.whichatom[0]));
+				ps.cell_shift=inv_cell*ideal_offset;
+				ps.dr=str_relax.atom_pos(ps.whichatom[1])+str_relax.cell*ps.cell_shift-str_relax.atom_pos(ps.whichatom[0]);
+				LinkedListIterator<SpringSvsL> si(spring_data);
+				for (; si; si++) {
+					if (   str_ideal.atom_type(ps.whichatom[0])==si->atom_type[0]
+					    && str_ideal.atom_type(ps.whichatom[1])==si->atom_type[1]) break;
+					if (   str_ideal.atom_type(ps.whichatom[0])==si->atom_type[1]
+					    && str_ideal.atom_type(ps.whichatom[1])==si->atom_type[0]) break;
+				}
+				if (!si) {
+				  cerr << "Did not find spring in make_nn_forcek. Ignoring" << endl;
+				}
+				else {
+				  Real l=norm(ps.dr);
+				  rVector3d ideal_dir=pair(1)-pair(0);
+				  ideal_dir.normalize();
+				  Array<Real> argpoly(multipoly.get_dim_arg());
+				  argpoly(0)=l;
+				  int ii=1;
+				  LinkedListIterator<rMatrix3d> imat(dirdep_mat);
+				  for (; imat ; imat++,ii++) {
+				    argpoly(ii)=ideal_dir*((*imat)*ideal_dir);
+				  }
+				  for (int j=0; j<conc.get_size(); j++,ii++) {
+				    argpoly(ii)=conc(j);
+				  }
+				  
+				  Real s=multipoly.eval(si->forcek(0),argpoly);
+				  Real b=multipoly.eval(si->forcek(1),argpoly);
+				  rMatrix3d diag;
+				  diag.zero();
+				  diag(0,0)=s;
+				  diag(1,1)=b;
+				  diag(2,2)=b;
+				  rVector3d u=ps.dr;
+				  u.normalize();
+				  rVector3d pu=find_perpendicular(u);
+				  rMatrix3d rot;
+				  rot.set_column(0,u);
+				  rot.set_column(1,pu);
+				  rot.set_column(2,u^pu);
+				  ps.forcek=rot*diag*(~rot);
+				  (*p_pair) << new PairSpring(ps);
+				}
+			}
+			pair++;
+		}
+	}
+}
+
+void make_nn_forcek(LinkedList<PairSpring> *p_pair, const Structure &str_ideal, const Structure &str_relax, const LinkedList<SpringSvsL> &spring_data, const LinkedList<rMatrix3d> &dirdep_mat, const Array<Real> &conc, const MultiDimPoly &multipoly, LinkedList<Array<rVector3d> > *pold_pair) {
+  rMatrix3d inv_cell=!str_ideal.cell;
+  LinkedList<Array<rVector3d> > old_pair;
+  if (!pold_pair) {
+    pold_pair=&old_pair;
+  }
+  if (pold_pair->get_size()==0) {
+    for (int at=0; at<str_ideal.atom_pos.get_size(); at++) {
+      Real r=find_1nn_radius(str_ideal,at)+zero_tolerance;
+      AtomPairIterator pair(str_ideal.cell,str_ideal.atom_pos(at),str_ideal.atom_pos);
+      while (get_length_quick(pair)<=r) {
+	LinkedListIterator<Array<rVector3d> > old_p(*pold_pair);
+	for (; old_p; old_p++) {
+	  if (equivalent_mod_cell(pair,*old_p,inv_cell)) break;
+	}
+	if (!old_p) {
+	  (*pold_pair) << new Array<rVector3d>(pair);
+	}
+	pair++;
+      }
+    }
+  }
+  //cerr << pold_pair->get_size() << endl;
+  LinkedListIterator<Array<rVector3d> > ipair(*pold_pair);
+  while (ipair) {
+    PairSpring ps;
+    ps.whichatom[0]=which_atom(str_ideal.atom_pos, (*ipair)(0), inv_cell);
+    ps.whichatom[1]=which_atom(str_ideal.atom_pos, (*ipair)(1), inv_cell);
+    rVector3d ideal_offset=((*ipair)(1)-(*ipair)(0))-(str_ideal.atom_pos(ps.whichatom[1])-str_ideal.atom_pos(ps.whichatom[0]));
+    ps.cell_shift=inv_cell*ideal_offset;
+    ps.dr=str_relax.atom_pos(ps.whichatom[1])+str_relax.cell*ps.cell_shift-str_relax.atom_pos(ps.whichatom[0]);
+    LinkedListIterator<SpringSvsL> si(spring_data);
+    for (; si; si++) {
+      if (   str_ideal.atom_type(ps.whichatom[0])==si->atom_type[0]
+	     && str_ideal.atom_type(ps.whichatom[1])==si->atom_type[1]) break;
+      if (   str_ideal.atom_type(ps.whichatom[0])==si->atom_type[1]
+	     && str_ideal.atom_type(ps.whichatom[1])==si->atom_type[0]) break;
+    }
+    if (!si) {
+      cerr << "Did not find spring in make_nn_forcek. Ignoring" << endl;
+    }
+    else {
+      Real l=norm(ps.dr);
+      rVector3d ideal_dir=(*ipair)(1)-(*ipair)(0);
+      ideal_dir.normalize();
+      Array<Real> argpoly(multipoly.get_dim_arg());
+      argpoly(0)=l;
+      int ii=1;
+      LinkedListIterator<rMatrix3d> imat(dirdep_mat);
+      for (; imat ; imat++,ii++) {
+	argpoly(ii)=ideal_dir*((*imat)*ideal_dir);
+      }
+      for (int j=0; j<conc.get_size(); j++,ii++) {
+	argpoly(ii)=conc(j);
+      }
+      
+      Real s=multipoly.eval(si->forcek(0),argpoly);
+      Real b=multipoly.eval(si->forcek(1),argpoly);
+      rMatrix3d diag;
+      diag.zero();
+      diag(0,0)=s;
+      diag(1,1)=b;
+      diag(2,2)=b;
+      rVector3d u=ps.dr;
+      u.normalize();
+      rVector3d pu=find_perpendicular(u);
+      rMatrix3d rot;
+      rot.set_column(0,u);
+      rot.set_column(1,pu);
+      rot.set_column(2,u^pu);
+      ps.forcek=rot*diag*(~rot);
+      (*p_pair) << new PairSpring(ps);
+    }
+    ipair++;
+  }
+}
+
+// extendable version;
+void make_nn_forcek(LinkedList<PairSpring> *p_pair, const Structure &str_ideal, const Structure &str_relax, const LinkedList<ExtendableSpringSvsL> &spring_data, const LinkedList<rMatrix3d> &dirdep_mat, const Array<Real> &conc) {
+#ifdef DEBUG
+  ofstream debugfile("fc_debug.out");
+  debugfile << "at1 at2 length #concentration concentration(s) stretching bending" << endl;
+#endif
+	rMatrix3d inv_cell=!str_ideal.cell;
+	LinkedList<Array<rVector3d> > old_pair;
+	for (int at=0; at<str_ideal.atom_pos.get_size(); at++) {
+		Real r=find_1nn_radius(str_ideal,at)+zero_tolerance;
+		AtomPairIterator pair(str_ideal.cell,str_ideal.atom_pos(at),str_ideal.atom_pos);
+		while (get_length_quick(pair)<=r) {
+			LinkedListIterator<Array<rVector3d> > old_p(old_pair);
+			for (; old_p; old_p++) {
+				if (equivalent_mod_cell(pair,*old_p,inv_cell)) break;
+			}
+			if (!old_p) {
+				old_pair << new Array<rVector3d>(pair);
+				PairSpring ps;
+				ps.whichatom[0]=which_atom(str_ideal.atom_pos, pair(0), inv_cell);
+				ps.whichatom[1]=which_atom(str_ideal.atom_pos, pair(1), inv_cell);
+				rVector3d ideal_offset=(pair(1)-pair(0))-(str_ideal.atom_pos(ps.whichatom[1])-str_ideal.atom_pos(ps.whichatom[0]));
+				ps.cell_shift=inv_cell*ideal_offset;
+				ps.dr=str_relax.atom_pos(ps.whichatom[1])+str_relax.cell*ps.cell_shift-str_relax.atom_pos(ps.whichatom[0]);
+				LinkedListIterator<ExtendableSpringSvsL> si(spring_data);
+				for (; si; si++) {
+					if (   str_ideal.atom_type(ps.whichatom[0])==si->atom_type[0]
+					    && str_ideal.atom_type(ps.whichatom[1])==si->atom_type[1]) break;
+					if (   str_ideal.atom_type(ps.whichatom[0])==si->atom_type[1]
+					    && str_ideal.atom_type(ps.whichatom[1])==si->atom_type[0]) break;
+				}
+				if (!si) {
+				  cerr << "Did not find spring in make_nn_forcek. Ignoring" << endl;
+				}
+				else {
+				  Real l=norm(ps.dr);
+				  rVector3d ideal_dir=pair(1)-pair(0);
+				  ideal_dir.normalize();
+				  Array<Real> argfunc(1+dirdep_mat.get_size()+conc.get_size());
+				  argfunc(0)=l;
+				  int ii=1;
+				  // first concentration then direction (opposite of standard SpringSvsL)
+				  for (int j=0; j<conc.get_size(); j++,ii++) {
+				    argfunc(ii)=conc(j);
+				  }
+				  LinkedListIterator<rMatrix3d> imat(dirdep_mat);
+				  for (; imat ; imat++,ii++) {
+				    argfunc(ii)=ideal_dir*((*imat)*ideal_dir);
+				  }
+				  Array<Real> sb(2);
+				  si->pfunc->eval(&sb,argfunc);
+				  rMatrix3d diag;
+				  diag.zero();
+				  diag(0,0)=sb(0);
+				  diag(1,1)=sb(1);
+				  diag(2,2)=sb(1);
+#ifdef DEBUG
+				  debugfile << si->atom_type[0] << " " << si->atom_type[1] << " " << l << " " << conc.get_size() << " ";
+				  for (int j=0; j<conc.get_size(); j++) {debugfile << conc(j) << " ";}
+				  debugfile << sb(0) << " " << sb(1) << endl;
+#endif
+				  rVector3d u=ps.dr;
+				  u.normalize();
+				  rVector3d pu=find_perpendicular(u);
+				  rMatrix3d rot;
+				  rot.set_column(0,u);
+				  rot.set_column(1,pu);
+				  rot.set_column(2,u^pu);
+				  ps.forcek=rot*diag*(~rot);
+				  (*p_pair) << new PairSpring(ps);
+				}
+			}
+			pair++;
+		}
+	}
+}
+
+int get_basis_size(const LinkedList<PairSpring> &pair) {
+	int n_basis=0;
+	LinkedListIterator<PairSpring> p(pair);
+	for (; p; p++) {
+		n_basis=MAX(n_basis,MAX(p->whichatom[0],p->whichatom[1]));
+	}
+	return (n_basis+1);
+}
+
+void calc_dynmat(Array2d<Complex> *p_dynmat, const rVector3d &k, const LinkedList<PairSpring> &pair, Array<Real> mass) {
+	const int dim=3;
+      int n_basis=get_basis_size(pair);
+	if (mass.get_size()==0) {
+		mass.resize(n_basis);
+		one_array(&mass);
+	}
+	p_dynmat->resize(iVector2d(dim*n_basis,dim*n_basis));
+	zero_array(p_dynmat);
+	LinkedListIterator<PairSpring> p(pair);
+	for (; p; p++) {
+		Real phase=2.*M_PI*k*(p->dr);
+		rMatrix3d rblock=(p->forcek)*cos(phase);
+		rMatrix3d iblock=(p->forcek)*sin(phase);
+		int at0=p->whichatom[0];
+		int at1=p->whichatom[1];
+		for (int i=0; i<dim; i++) {
+			for (int j=0; j<dim; j++) {
+				(*p_dynmat)(at0*dim+i,at1*dim+j)-=Complex(rblock(i,j),iblock(i,j))/sqrt(mass(at0)*mass(at1));
+				(*p_dynmat)(at1*dim+j,at0*dim+i)-=Complex(rblock(i,j),-iblock(i,j))/sqrt(mass(at0)*mass(at1));
+				(*p_dynmat)(at0*dim+j,at0*dim+i)+=Complex(p->forcek(i,j),0)/sqrt(mass(at0)*mass(at0));
+				(*p_dynmat)(at1*dim+i,at1*dim+j)+=Complex(p->forcek(i,j),0)/sqrt(mass(at1)*mass(at1));
+			}
+		}
+	}
+}
+
+int list_phonon_freq(LinkedList<Real> *p_freq, LinkedList<Real> *p_weight, const iVector3d &kmesh, const rVector3d &kshift, const LinkedList<PairSpring> &pair, const rMatrix3d &cell, const Array<Real> &mass, Real convfact) {
+	rMatrix3d kcell=!((~cell));
+	for (int i=0; i<3; i++) {
+	  kcell.set_column(i,kcell.get_column(i)/(Real)kmesh(i));
+	}
+	Real w=1./get_basis_size(pair)/(kmesh(0)*kmesh(1)*kmesh(2));
+	Real minv=MAXFLOAT;
+	Real maxv=0.;
+	MultiDimIterator<iVector3d> ik(kmesh);
+	for (; ik; ik++) {
+		Array2d<Complex> dynmat;
+		calc_dynmat(&dynmat, kcell*(kshift+to_real(ik)),pair,mass);
+//cerr.precision(6);
+//cerr.setf(ios::fixed);
+//cerr << dynmat << endl;
+		Array<Real> lambda;
+		diagonalize_symmetric_matrix(&lambda,NULL,dynmat);
+//cerr << lambda  << endl;
+		for (int i=0; i<lambda.get_size(); i++) {
+			Real v=sqrt(convfact*fabs(lambda(i)))/(2.*M_PI);
+			if (lambda(i)<0) {v=-v;}
+			(*p_freq) << new Real(v);
+			if (p_weight) (*p_weight) << new Real(w);
+			maxv=MAX(v,maxv);
+			minv=MIN(v,minv);
+		}
+	}
+	return (minv < -fabs(maxv)*1e-3 ? 0 : 1);
+}
+
+void calc_normal_modes(Array<Real> *p_freq, Array2d<Complex> *p_eigvect, const rVector3d &k, const LinkedList<PairSpring> &pair, const Array<Real> &mass, Real convfact) {
+  Array2d<Complex> dynmat;
+  calc_dynmat(&dynmat, k,pair,mass);
+  Array<Real> lambda;
+  Array2d<Complex> vect;
+  if (p_eigvect) {
+    diagonalize_symmetric_matrix(&lambda,&vect,dynmat);
+  }
+  else {
+    diagonalize_symmetric_matrix(&lambda,NULL,dynmat);
+  }
+  int n=lambda.get_size();
+  Array<int> lookup(n);
+  for (int i=0; i<n; i++) {lookup(i)=i;}
+  for (int i=1; i<n; i++) {
+    for (int j=0; j<n-i; j++) {
+      if (lambda(lookup(j+1))<lambda(lookup(j))) {
+	swap(&(lookup(j+1)),&(lookup(j)));
+      }
+    }
+  }
+  p_freq->resize(lambda.get_size());
+  for (int i=0; i<lambda.get_size(); i++) {
+    (*p_freq)(i)=sqrt(convfact*fabs(lambda(lookup(i))))/(2.*M_PI);
+    if (lambda(lookup(i))<0) {(*p_freq)(i)=-(*p_freq)(i);}
+  }
+  if (p_eigvect) {
+    p_eigvect->resize(iVector2d(n,n));
+    for (int i=0; i<n; i++) {
+      Real norm=0.;
+      for (int j=0; j<n; j++) {
+	norm+=sqr(abs(vect(j,lookup(i))));
+      }
+      norm=sqrt(norm);
+      for (int j=0; j<n; j++) {
+	(*p_eigvect)(j,i)=vect(j,lookup(i))/norm;
+      }
+    }
+  }
+}
+
+void calc_dispersion_curve(LinkedList<Array<Real> > *p_freq, LinkedList<Array2d<Complex> > *p_eigvect, const rVector3d &k1, const rVector3d &k2, int nstep, const LinkedList<PairSpring> &pair, const Array<Real> &mass, Real convfact) {
+  rVector3d dk=(k2-k1)/(Real)MAX(1,nstep-1);
+  rVector3d k=k1;
+  for (int i=0; i<nstep; i++, k+=dk) {
+    Array2d<Complex> dynmat;
+    calc_dynmat(&dynmat, k,pair,mass);
+    Array<Real> lambda;
+    Array<Real> nu;
+    Array2d<Complex> vect;
+    if (p_eigvect) {
+      diagonalize_symmetric_matrix(&lambda,&vect,dynmat);
+    }
+    else {
+      diagonalize_symmetric_matrix(&lambda,NULL,dynmat);
+    }
+    int n=lambda.get_size();
+    Array<int> lookup(n);
+    for (int i=0; i<n; i++) {lookup(i)=i;}
+    for (int i=1; i<n; i++) {
+      for (int j=0; j<n-i; j++) {
+	if (lambda(lookup(j+1))<lambda(lookup(j))) {
+	  swap(&(lookup(j+1)),&(lookup(j)));
+	}
+      }
+    }
+    nu.resize(lambda.get_size());
+    for (int i=0; i<lambda.get_size(); i++) {
+      nu(i)=sqrt(convfact*fabs(lambda(lookup(i))))/(2.*M_PI);
+      if (lambda(lookup(i))<0) {nu(i)=-nu(i);}
+    }
+    (*p_freq) << new Array<Real>(nu);
+    if (p_eigvect) {
+      Array2d<Complex> *pa=new Array2d<Complex>(iVector2d(n,n));
+      for (int i=0; i<n; i++) {
+	Real norm=0.;
+	for (int j=0; j<n; j++) {
+	  norm+=sqr(abs(vect(j,lookup(i))));
+	}
+	norm=sqrt(norm);
+	for (int j=0; j<n; j++) {
+	  (*pa)(j,i)=vect(j,lookup(i))/norm;
+	}
+      }
+      (*p_eigvect) << pa;
+    }
+  }
+}
+
+Real real_erf(Real x) {
+  Real du=0.01;
+  Real maxx=3.5;
+  if (x>maxx) return 1.;
+  Real a=2*fabs(x)/sqrt(M_PI);
+  Real adu=a*du;
+  Real b=-sgn(x)*sqr(x);
+  Real y=0.;
+  for (Real u=0; u<=1+du/2.0; u+=du) {
+    y+=exp(b*sqr(u))*adu;
+  }
+  return (y);
+}
+
+Real ln_real_erf(Real x) {
+  Real du=0.01;
+  Real maxx=3.5;
+  if (x>maxx) return 0.;
+  Real a=2*fabs(x)/sqrt(M_PI);
+  Real adu=a*du;
+  Real b=-sgn(x)*sqr(x);
+  Real y=0.;
+  for (Real u=0; u<=1+du/2.0; u+=du) {
+    y+=exp(b*(sqr(u)-1.))*adu;
+  }
+  return (b+log(y));
+}
+
+Real calc_vib_free_energy_robust(LinkedList<Real> freq, LinkedList<Real> weight, Real kBT, Real hplanck, Real length) {
+	LinkedListIterator<Real> v(freq);
+	LinkedListIterator<Real> w(weight);
+	Real c=(2.*M_PI*length)/sqrt(2.*kBT);
+	Real f=0.;
+	for (; v; v++, w++) {
+	  Real a=(2.*kBT)/(hplanck*fabs(*v));
+	  if (a<zero_tolerance) {
+	    f+=(*w)*hplanck*fabs(*v)/2.;
+	  }
+	  else if (a>(1./zero_tolerance)) {
+	    f+=(*w)*kBT*log(2./a);
+	  }
+	  else {
+	    f+=(*w)*kBT*log(2.*sinh(1./a));
+	  }
+	  //	  cerr << (*w)*kBT*log(2.*sinh(1./a)) << " " << -(*w)*kBT*log(real_erf(c*(*v))) << " " << real_erf(c*(*v)) << endl;
+	  if (kBT>zero_tolerance) {
+	    f+=-(*w)*kBT*ln_real_erf(c*(*v));
+	  }
+	  else {
+	    if (*v<0) {f+=-(*w)*2.*sqr(M_PI*length*(*v));}
+	  }
+	}
+	return f;
+}
+
+Real calc_vib_free_energy(LinkedList<Real> freq, LinkedList<Real> weight, Real kBT, Real hplanck) {
+	LinkedListIterator<Real> v(freq);
+	LinkedListIterator<Real> w(weight);
+	Real f=0.;
+	Real tw=0.,ttw=0.;
+	for (; v; v++, w++) {
+	  ttw+=(*w);
+	  if ((*v)>0) {
+	    tw+=(*w);
+	    Real a=(2.*kBT)/(hplanck*(*v));
+	    if (a<zero_tolerance) {
+	      f+=(*w)*hplanck*(*v)/2.;
+	    }
+	    else if (a>(1./zero_tolerance)) {
+  	      f+=(*w)*kBT*log(2./a);
+	    }
+	    else {
+	      f+=(*w)*kBT*log(2.*sinh(1./a));
+	    }
+	  }
+	}
+	return f*ttw/tw;
+}
+
+Real calc_vib_entropy(LinkedList<Real> freq, LinkedList<Real> weight, Real kBT, Real hplanck) {
+	LinkedListIterator<Real> v(freq);
+	LinkedListIterator<Real> w(weight);
+	Real s=0.;
+	Real tw=0.,ttw=0.;
+	if (kBT<zero_tolerance) {
+		return 0.;
+	}
+	if (kBT==MAXFLOAT) {
+		for (; v; v++, w++) {
+		  ttw+=*w;
+		  if ((*v)>zero_tolerance) {
+			s+=-(*w)*log((*v));
+			tw+=*w;
+		  }
+		}
+	}
+	else {
+		for (; v; v++, w++) {
+		  if ((*v)>zero_tolerance) {
+		    Real r=hplanck*(*v)/(2.*kBT);
+		    s+=-(*w)*(log(2.*sinh(r))-r/tanh(r));
+		  }
+		}
+	}
+	return s*ttw/tw;
+}
+
+void calc_k_mesh(iVector3d *p_mesh, const rMatrix3d &cell, Real nbkpts) {
+  if (nbkpts<=1.) {
+    *p_mesh=iVector3d(1,1,1);
+    return;
+  }
+  rMatrix3d reciprocal=~(!cell);
+  rVector3d proj;
+  for (int i=0; i<3; i++) {
+    rVector3d a=reciprocal.get_column( i     );
+    rVector3d b=reciprocal.get_column((i+1)%3);
+    rVector3d c=reciprocal.get_column((i+2)%3);
+    proj(i)=fabs(a*((b^c)/norm(b^c)));
+  }
+  Real normalizer=pow(nbkpts/(proj(0)*proj(1)*proj(2)),1./3.);
+  rVector3d mesh=proj*normalizer;
+  iVector3d imesh=to_int(mesh);
+  rVector3d fmesh=mesh-to_real(imesh);
+  while (imesh(0)*imesh(1)*imesh(2)<nbkpts) {
+    Real bestf=0.;
+    for (int i=0; i<3; i++) {
+      if (fmesh(i)>bestf) {
+        bestf=fmesh(i);
+      }
+    }
+    for (int i=0; i<3; i++) {
+      if (fabs(fmesh(i)-bestf)<zero_tolerance) {
+        imesh(i)++;
+        fmesh(i)=0.;
+      }
+    }
+  }
+  *p_mesh=imesh;
+}
+
+Real calc_bulk_modulus(const LinkedList<PairSpring> &pair, Real volume) {
+  LinkedListIterator<PairSpring> ip(pair);
+  Real b=0.;
+  for (; ip; ip++) {
+//cerr << ip->dr << endl;
+//cerr << ip->forcek << endl;
+//cerr << (ip->dr)*((ip->forcek)*(ip->dr)) << endl;
+    b+=(ip->dr)*((ip->forcek)*(ip->dr));
+  }
+  return (b/volume/9);
+}
+
+void find_special_direction(Array<rVector3d> *pspecial_dir, Array<int> *pminus_equiv,
+                      const Array<rMatrix3d> &point_op) {
+  PointGroupType point_group_type=find_point_group_type(point_op);
+  Array<rVector3d> &special_dir=*pspecial_dir;
+  rVector3d dir,pert_dir,pert_pert_dir;
+  switch (point_group_type) {
+  case pt_grp_1:
+  case pt_grp_1_:
+    special_dir.resize(3);
+    special_dir(0)=rVector3d(1.,0.,0.);
+    special_dir(1)=rVector3d(0.,1.,0.);
+    special_dir(2)=rVector3d(0.,0.,1.);
+    break;
+  case pt_grp_3:
+  case pt_grp_4:
+  case pt_grp_6:
+  case pt_grp_3_:
+  case pt_grp_4_:
+  case pt_grp_6_:
+  case pt_grp_4om:
+  case pt_grp_6om:
+    special_dir.resize(1);
+    for (int op=0; op<point_op.get_size(); op++) {
+      int type=find_point_op_type(&dir,point_op(op));
+      if (abs(type)>=3 && abs(type)<=6) break;
+    }
+    pert_dir=find_perpendicular(dir);
+    special_dir(0)=dir+pert_dir;
+    break;
+  case pt_grp_32:
+  case pt_grp_422:
+  case pt_grp_622:
+  case pt_grp_4ommm:
+  case pt_grp_6ommm:
+  case pt_grp_6_m2:
+  case pt_grp_3_m:
+  case pt_grp_4_2m:
+    special_dir.resize(1);
+    for (int op=0; op<point_op.get_size(); op++) {
+      int type=find_point_op_type(&dir,point_op(op));
+      if (abs(type)>=3 && abs(type)<=6) break;
+    }
+    for (int op=0; op<point_op.get_size(); op++) {
+      int type=find_point_op_type(&pert_dir,point_op(op));
+      if (type==2) {
+	if (norm( pert_dir*(pert_dir*dir)-dir ) > zero_tolerance) break;
+      }
+    }
+    special_dir(0)=dir+pert_dir;
+    break;
+  case pt_grp_3m:
+  case pt_grp_4mm:
+  case pt_grp_6mm:
+    special_dir.resize(1);
+    for (int op=0; op<point_op.get_size(); op++) {
+      int type=find_point_op_type(&dir,point_op(op));
+      if (type>=3 && type<=6) break;
+    }
+    for (int op=0; op<point_op.get_size(); op++) {
+      int type=find_point_op_type(&pert_dir,point_op(op));
+      if (type==-2) break;
+    }
+    pert_pert_dir=(dir^pert_dir);
+    special_dir(0)=dir+pert_pert_dir;
+    break;
+  case pt_grp_2mm:
+    special_dir.resize(1);
+    for (int op=0; op<point_op.get_size(); op++) {
+      int type=find_point_op_type(&dir,point_op(op));
+      if (type==2) break;
+    }
+    for (int op=0; op<point_op.get_size(); op++) {
+      int type=find_point_op_type(&pert_dir,point_op(op));
+      if (type==-2) break;
+    }
+    pert_pert_dir=(dir^pert_dir);
+    special_dir(0)=dir+pert_dir+pert_pert_dir;
+    break;
+  case pt_grp_2:
+  case pt_grp_m:
+  case pt_grp_2om:
+    special_dir.resize(2);
+    for (int op=0; op<point_op.get_size(); op++) {
+      int type=find_point_op_type(&dir,point_op(op));
+      if (abs(type)==2) break;
+    }
+    pert_dir=find_perpendicular(dir);
+    special_dir(0)=dir+pert_dir;
+    pert_pert_dir=(dir^pert_dir);
+    special_dir(1)=pert_pert_dir;
+    break;
+  case pt_grp_222:
+  case pt_grp_mmm:
+    {
+      special_dir.resize(1);
+      special_dir(0)=rVector3d(0.,0.,0.);
+      for (int op=0; op<point_op.get_size(); op++) {
+	int type=find_point_op_type(&dir,point_op(op));
+	if (type==2) {
+	  special_dir(0)+=dir;
+	}
+      }
+    }
+    break;
+  case pt_grp_23:
+    special_dir.resize(1);
+    for (int op=0; op<point_op.get_size(); op++) {
+      int type=find_point_op_type(&dir,point_op(op));
+      if (type==3) break;
+    }
+    special_dir(0)=dir;
+    break;
+  case pt_grp_m3_:
+    special_dir.resize(1);
+    for (int op=0; op<point_op.get_size(); op++) {
+      int type=find_point_op_type(&dir,point_op(op));
+      if (type==-3) break;
+    }
+    special_dir(0)=dir;
+    break;
+  case pt_grp_432:
+  case pt_grp_m3_m:
+    special_dir.resize(1);
+    for (int op=0; op<point_op.get_size(); op++) {
+      int type=find_point_op_type(&dir,point_op(op));
+      if (type==4) break;
+    }
+    special_dir(0)=dir;
+    break;
+  case pt_grp_4_3m:
+    special_dir.resize(1);
+    for (int op=0; op<point_op.get_size(); op++) {
+      int type=find_point_op_type(&dir,point_op(op));
+      if (type==-4) break;
+    }
+    special_dir(0)=dir;
+    break;
+  }
+  for (int d=0; d<special_dir.get_size(); d++) {
+    special_dir(d).normalize();
+  }
+  if (pminus_equiv) {
+    pminus_equiv->resize(special_dir.get_size());
+    for (int d=0; d<special_dir.get_size(); d++) {
+      int sym;
+      for (sym=0; sym<point_op.get_size(); sym++) {
+        if (norm(point_op(sym)*special_dir(d)+special_dir(d))<zero_tolerance) break;
+      }
+      if (sym==point_op.get_size()) {
+        (*pminus_equiv)(d)=0;
+      }
+      else {
+        (*pminus_equiv)(d)=1;
+      }
+    }
+  }
+}
+
+void find_pertubations(Array<int> *pwhich_atom, Array<rVector3d> *pdirection, Array<int> *pdo_minus,
+		       const Structure &str,
+		       const SpaceGroup &spacegroup) {
+  LinkedList<int> which_atom_list;
+  LinkedList<rVector3d> dir_list;
+  LinkedList<int> minus_list;
+  LinkedList<Array<rVector3d> > pointlist;
+  for (int at=0; at<str.atom_pos.get_size(); at++) {
+    Array<rVector3d> p(1);
+    p(0)=str.atom_pos(at);
+    if (add_unique(&pointlist,p,spacegroup)) {
+      Array<rMatrix3d> atom_point_group;
+      find_atom_point_group(&atom_point_group,str.atom_pos(at),str.cell,spacegroup.point_op,spacegroup.trans);
+      Array<rVector3d> special_dir;
+      Array<int> minus_equiv;
+      find_special_direction(&special_dir, &minus_equiv, atom_point_group);
+      for (int i=0; i<special_dir.get_size(); i++) {
+        which_atom_list << new int(at);
+        dir_list << new rVector3d(special_dir(i));
+        minus_list << new int(1-minus_equiv(i));
+      }
+    }
+  }
+  LinkedList_to_Array(pwhich_atom,which_atom_list);
+  LinkedList_to_Array(pdirection,dir_list);
+  if (pdo_minus) {
+    LinkedList_to_Array(pdo_minus,minus_list);
+  }
+}
+
+
+void stretch_str(Structure *pstr, const Structure &str, Real strain) {
+  pstr->cell=str.cell*(1.+strain);
+  pstr->atom_pos.resize(str.atom_pos.get_size());
+  for (int at=0; at<str.atom_pos.get_size(); at++) {
+    pstr->atom_pos(at)=str.atom_pos(at)*(1.+strain);
+  }
+  pstr->atom_type=str.atom_type;
+}
+
+void calc_pert_str(Structure *ppert_str, const rMatrix3d &supercell, const Structure &str, const rVector3d &pos, const rVector3d &displ, Real strain) {
+  Real scale=1.+strain;
+  find_all_atom_in_supercell(&(ppert_str->atom_pos), &(ppert_str->atom_type), str.atom_pos, str.atom_type, str.cell, supercell);
+  if (norm(displ)!=0.) {
+    int displ_atom=which_atom(ppert_str->atom_pos,pos,!supercell);
+    ppert_str->atom_pos(displ_atom)+=displ/scale;
+  }
+  ppert_str->cell=supercell*scale;
+  for (int at=0; at<ppert_str->atom_pos.get_size(); at++) {
+    ppert_str->atom_pos(at)=ppert_str->atom_pos(at)*scale;
+  }
+
+}
+
+void read_force_vector(Array<Real> *pforce, istream &file, const Array<int> &copyfrom) {
+  Array<Real> force(3*copyfrom.get_size());
+  for (int at=0; at<3*copyfrom.get_size(); at++) {
+    file >> force(at);
+  }
+  pforce->resize(force.get_size());
+  for (int at=0; at<copyfrom.get_size(); at++) {
+    for (int i=0; i<3; i++) {
+      (*pforce)(3*at+i)=force(3*copyfrom(at)+i);
+    }
+  }
+}
+
+Real smooth_kernel(Real x) {
+  return exp(-x*x/2)/sqrt(2.*M_PI);
+}
+
+void smooth_density(Real *xmin, Real *xmax, Array<Real> *pf, const Array<Real> &x) {
+  *xmin=MIN(min(x),0.);
+  *xmax=max(x);
+  Real h=0.1*((*xmax)-(*xmin))*pow(x.get_size(),-1./5.);
+  *xmax+=3.*h;
+  int n=10*(int)(((*xmax)-(*xmin))/h);
+  pf->resize(n);
+  zero_array(pf);
+  for (int i=0; i<n; i++) {
+    Real y=*xmin+((*xmax)-(*xmin))*(Real)i/(Real)(n-1);
+    for (int j=0; j<x.get_size(); j++) {
+      (*pf)(i)+=smooth_kernel((x(j)-y)/h)/h;
+    }
+  }
+}
+
+void smooth_density(Real *xmin, Real *xmax, Array<Real> *pf, const Array<Real> &x, const Array<Real> &w) {
+  *xmin=MIN(min(x),0.);
+  *xmax=max(x);
+  Real h=0.1*((*xmax)-(*xmin))*pow(x.get_size(),-1./5.);
+  *xmax+=3.*h;
+  int n=10*(int)(((*xmax)-(*xmin))/h);
+  pf->resize(n);
+  zero_array(pf);
+  for (int i=0; i<n; i++) {
+    Real y=*xmin+((*xmax)-(*xmin))*(Real)i/(Real)(n-1);
+    for (int j=0; j<x.get_size(); j++) {
+      (*pf)(i)+=w(j)*smooth_kernel((x(j)-y)/h)/h;
+    }
+  }
+}
+
+void find_sym_const_tensor(LinkedList<rMatrix3d> *pfc_list, const Array<rMatrix3d> &pointgroup, int forcesym) {
+  Array<Array<Real> > basis;
+  int nb=0;
+  for (int ifc=0; ifc<3; ifc++) {
+    for (int jfc=0; jfc<3; jfc++) {
+      rMatrix3d fc,acc;
+      fc.zero();
+      fc(ifc,jfc)=1.;
+      acc.zero();
+      for (int op=0; op< pointgroup.get_size(); op++) {
+	rMatrix3d tfc=pointgroup(op)*fc*(~pointgroup(op));
+	acc=acc+tfc;
+      }
+      if (forcesym) {
+	acc=(acc+~acc)/2.0;
+      }
+      Real l=max_norm(acc);
+      if (l>zero_tolerance) {
+	acc=acc/l;
+	Array<Real> new_comp(9);
+	int k=0;
+	for (int i=0; i<3; i++) {
+	  for (int j=0; j<3; j++) {
+	    new_comp(k)=acc(i,j);
+	    k++;
+	  }
+	}
+	if (build_basis(&basis,&nb,new_comp)) {
+	  (*pfc_list) << new rMatrix3d(acc);
+	}
+      }
+    }
+  }
+}
+
diff --git a/src/phonlib.hh b/src/phonlib.hh
new file mode 100644
index 0000000..38ed0fd
--- /dev/null
+++ b/src/phonlib.hh
@@ -0,0 +1,81 @@
+#include "xtalutil.h"
+#include "clus_str.h"
+#include "linalg.h"
+#include "lstsqr.h"
+#include "multipoly.h"
+
+class PairSpring {
+ public:
+  int whichatom[2];
+  rVector3d dr;
+  rVector3d cell_shift;
+  rMatrix3d forcek;
+  PairSpring(void): dr(0.,0.,0.), forcek() {whichatom[0]=0; whichatom[1]=0; forcek.zero();}
+  PairSpring(const PairSpring &ps): dr(ps.dr), cell_shift(ps.cell_shift), forcek(ps.forcek) {whichatom[0]=ps.whichatom[0]; whichatom[1]=ps.whichatom[1];}
+};
+
+class SpringSvsL {
+ public:
+  int atom_type[2];
+  Array<Array<Real> > forcek;
+};
+
+class ExtendableSpringSvsL {
+ public:
+  ExtendableSpringSvsL(void) {pfunc=NULL;}
+  ~ExtendableSpringSvsL() {delete pfunc;}
+  int atom_type[2];
+  ArrayFunctionArray<Real> *pfunc;
+};
+
+void remove_vacancies(Structure *p_str, const Array<AutoString> &label, const char *specie="Vac");
+
+void add_rVector3d_to_ArrayReal(Array<Real> *pa, int at, const rVector3d &v);
+
+void make_nn_forcek(LinkedList<PairSpring> *p_pair, const Structure &str_ideal, const Structure &str_relax, const LinkedList<SpringSvsL> &spring_data);
+
+void make_nn_forcek(LinkedList<PairSpring> *p_pair, const Structure &str_ideal, const Structure &str_relax, const LinkedList<SpringSvsL> &spring_data, const LinkedList<rMatrix3d> &dirdep_mat, const Array<Real> &conc, const MultiDimPoly &multipoly);
+void make_nn_forcek(LinkedList<PairSpring> *p_pair, const Structure &str_ideal, const Structure &str_relax, const LinkedList<SpringSvsL> &spring_data, const LinkedList<rMatrix3d> &dirdep_mat, const Array<Real> &conc, const MultiDimPoly &multipoly, LinkedList<Array<rVector3d> > *pold_pair);
+
+void make_nn_forcek(LinkedList<PairSpring> *p_pair, const Structure &str_ideal, const Structure &str_relax, const LinkedList<ExtendableSpringSvsL> &spring_data, const LinkedList<rMatrix3d> &dirdep_mat, const Array<Real> &conc);
+
+int get_basis_size(const LinkedList<PairSpring> &pair);
+
+void calc_dynmat(Array2d<Complex> *p_dynmat, const rVector3d &k, const LinkedList<PairSpring> &pair, Array<Real> mass);
+
+int list_phonon_freq(LinkedList<Real> *p_freq, LinkedList<Real> *p_weight, const iVector3d &kmesh, const rVector3d &kshift, const LinkedList<PairSpring> &pair, const rMatrix3d &cell, const Array<Real> &mass, Real convfact);
+
+
+void calc_normal_modes(Array<Real> *p_freq, Array2d<Complex> *p_eigvect, const rVector3d &k, const LinkedList<PairSpring> &pair, const Array<Real> &mass, Real convfact);
+
+void calc_dispersion_curve(LinkedList<Array<Real> > *p_freq, LinkedList<Array2d<Complex> > *p_eigvect, const rVector3d &k1, const rVector3d &k2, int nstep, const LinkedList<PairSpring> &pair, const Array<Real> &mass, Real convfact);
+
+Real real_erf(Real x);
+Real ln_real_erf(Real x);
+
+Real calc_vib_free_energy_robust(LinkedList<Real> freq, LinkedList<Real> weight, Real kBT, Real hplanck, Real length);
+Real calc_vib_free_energy(LinkedList<Real> freq, LinkedList<Real> weight, Real kBT, Real hplanck);
+
+Real calc_vib_entropy(LinkedList<Real> freq, LinkedList<Real> weight, Real kBT=MAXFLOAT, Real hplanck=1.);
+
+void calc_k_mesh(iVector3d *p_mesh, const rMatrix3d &cell, Real nbkpts);
+
+Real calc_bulk_modulus(const LinkedList<PairSpring> &pair, Real volume);
+
+void find_special_direction(Array<rVector3d> *pspecial_dir, Array<int> *pminus_equiv,
+			    const Array<rMatrix3d> &point_op);
+
+void find_pertubations(Array<int> *pwhich_atom, Array<rVector3d> *pdirection, Array<int> *pdo_minus,
+		       const Structure &str,
+		       const SpaceGroup &spacegroup);
+
+void stretch_str(Structure *pstr, const Structure &str, Real strain);
+void calc_pert_str(Structure *ppert_str, const rMatrix3d &supercell, const Structure &str, const rVector3d &pos, const rVector3d &displ, Real strain);
+
+void read_force_vector(Array<Real> *pforce, istream &file, const Array<int> &copyfrom);
+
+Real smooth_kernel(Real x);
+void smooth_density(Real *xmin, Real *xmax, Array<Real> *pf, const Array<Real> &x);
+void smooth_density(Real *xmin, Real *xmax, Array<Real> *pf, const Array<Real> &x, const Array<Real> &w);
+
+void find_sym_const_tensor(LinkedList<rMatrix3d> *pfc_list, const Array<rMatrix3d> &pointgroup, int forcesym);
diff --git a/src/plotcurv.c++ b/src/plotcurv.c++
new file mode 100644
index 0000000..510e793
--- /dev/null
+++ b/src/plotcurv.c++
@@ -0,0 +1,125 @@
+#include <fstream>
+#include "linalg.h"
+
+Real func_pol(Real r, Real theta) {
+  Real A=0.5;
+  Real sigma=0.5;
+  return (cos(r)-A*exp(-(sqr(r-M_PI)+sqr(theta))/(2.*sqr(sigma))));
+}
+
+Array2d<Real> z;
+
+Real func(const Array<Real> &x) {
+  iVector2d ix((int)round(x(0)),(int)round(x(1)));
+  return z(ix);
+  /*
+  Real r=norm(x);
+  Real theta=atan2(x(1),x(0));
+  return func_pol(r,theta);
+  */
+  //  return ipow(cos(x(0)),3)*cos(x(1));
+  //return sqr(x(0))+sqr(x(1))-sqr(x(0))*sqr(x(1));
+  //return ((x(1)-sqr(x(0)))-pow(x(1)-sqr(x(0)),3.)/2.);
+}
+
+//2D only
+Real curv(const Array<Real> &x, int perp) {
+  Real dx=1;
+  Array<Real> grad(x.get_size()),pos;
+  Array2d<Real> hess(x.get_size(),x.get_size());
+  for (int i=0; i<x.get_size(); i++) {
+    pos=x;
+    hess(i,i)=-2.*func(pos);
+    pos(i)=x(i)+dx;
+    grad(i)=func(pos);
+    hess(i,i)+=func(pos);
+    pos(i)=x(i)-dx;
+    grad(i)-=func(pos);
+    hess(i,i)+=func(pos);
+  }
+  product(&grad,grad,dx/norm(grad));
+  if (perp) {
+    swap(&grad(0),&grad(1));
+    grad(0)*=-1.;
+  }
+  pos=x; pos(0)+=dx; pos(1)+=dx; hess(0,1) =func(pos);
+  pos=x; pos(0)-=dx; pos(1)+=dx; hess(0,1)-=func(pos);
+  pos=x; pos(0)+=dx; pos(1)-=dx; hess(0,1)-=func(pos);
+  pos=x; pos(0)-=dx; pos(1)-=dx; hess(0,1)+=func(pos);
+  hess(1,0)=hess(0,1);
+  Real c=quadratic_form(hess,grad);
+  return c;
+}
+
+/*
+Real curv(const Array<Real> &x) {
+  Real dx=2;
+  //Real dx=1e-1;
+  Array<Real> grad(x.get_size()),pos;
+  for (int i=0; i<x.get_size(); i++) {
+    pos=x;
+    pos(i)=x(i)+dx;
+    grad(i)=func(pos);
+    pos(i)=x(i)-dx;
+    grad(i)-=func(pos);
+  }
+  product(&grad,grad,dx/norm(grad));
+  Real c=-2.*func(x);
+  sum(&pos,x,grad);
+  c+=func(pos);
+  diff(&pos,x,grad);
+  c+=func(pos);
+  return c;
+}
+
+Real curvp(const Array<Real> &x) {
+  Real dx=1;
+  Array<Real> grad(x.get_size()),pos;
+  for (int i=0; i<x.get_size(); i++) {
+    pos=x;
+    pos(i)=x(i)+dx;
+    grad(i)=func(pos);
+    pos(i)=x(i)-dx;
+    grad(i)-=func(pos);
+  }
+  swap(&grad(0),&grad(1));
+  grad(0)*=-1.;
+  product(&grad,grad,dx/norm(grad));
+  Real c=-2.*func(x);
+  sum(&pos,x,grad);
+  c+=func(pos);
+  diff(&pos,x,grad);
+  c+=func(pos);
+  return c;
+}
+*/
+
+Real smoothstep(Real x) {
+  return atan(x)/(M_PI/2.);
+}
+
+int main(int argc, char *argv[]) {
+  iVector2d sz;
+  rVector2d xmin,xmax;
+  char tmpc;
+  cin >> tmpc;
+  cin >> sz;
+  cin >> xmin;
+  cin >> xmax;
+  //  cout << tmpc << " " << sz << " " << xmin << " " << xmax << endl;
+  z.resize(sz);
+  MultiDimIterator<iVector2d> i(sz);
+  for (; i; i++) {
+    Real tmp;
+    cin >> tmp >> tmp >> z(i);
+    //    cout << tmp << " " << tmp << " " << z(i) << endl;
+  }
+
+  Array<Real> x(2);
+  for (x(0)=1; x(0)<sz(0)-1.; x(0)+=1.) {
+    for (x(1)=1.; x(1)<sz(1)-1.; x(1)+=1.) {
+      cout << xmin(0)+(xmax(0)-xmin(0))*(Real)x(0)/(Real)(sz(0)-1) << " " << xmin(1)+(xmax(1)-xmin(1))*(Real)x(1)/(Real)(sz(1)-1) << " " << func(x) << " " << curv(x,0) << " " << curv(x,1) << endl;
+    }
+    cout << endl;
+  }
+}
diff --git a/src/plotdisp b/src/plotdisp
new file mode 100755
index 0000000..77c7ef8
--- /dev/null
+++ b/src/plotdisp
@@ -0,0 +1,2 @@
+#!/bin/csh
+awk '{i++; a[i]=$0;} END {ni=i; nj=split(a[1],h); for (j=1; j<=nj; j++) {for (i=1; i<=ni; i++) {split(a[i],b); print i-1,b[j]}; print ""}}'
diff --git a/src/plugin.hh b/src/plugin.hh
new file mode 100644
index 0000000..a398e91
--- /dev/null
+++ b/src/plugin.hh
@@ -0,0 +1,94 @@
+#ifndef __PLUGIN_H__
+#define __PLUGIN_H__
+
+#include "linklist.h"
+
+template<class B>
+class GenericPlugIn {
+ protected:
+  const char *label;
+  GenericPlugIn<B> *next;
+  static GenericPlugIn<B> *list;
+ public:
+  static B *create(const char *_label) {
+    GenericPlugIn<B> *i=list;
+    while (i && strcmp(i->label,_label)!=0) i=i->next;
+    if (!i) return NULL;
+    return i->make_new();
+  }
+  virtual B *make_new(void) {return NULL;}
+};
+
+template<class B,class T>
+class SpecificPlugIn: public GenericPlugIn<B> {
+ public:
+  SpecificPlugIn(const char *_label): GenericPlugIn<B>() {
+    GenericPlugIn<B>::label=_label;
+    GenericPlugIn<B>::next=GenericPlugIn<B>::list;
+    GenericPlugIn<B>::list=this;
+  }
+  virtual B *make_new(void) {
+    return new T;
+  }
+};
+
+template<class B>
+void make_plug_in_list(LinkedList<B> *list, const char *labels, char delim) {
+  int len=strlen(labels);
+  char *lab=new char[len+1];
+  strcpy(lab,labels);
+  int i=0;
+  int j=0;
+  while (1) {
+    j=i;
+    if (j>=len) break;
+    while (i<len  && lab[i]!=delim) i++;
+    lab[i]=0;
+    B *p=GenericPlugIn<B>::create(lab+j);
+    if (p) {
+      (*list) << p;
+    }
+    i++;
+  }
+  delete[] lab;
+  return;
+}
+
+template<class B>
+void make_plug_in_list(LinkedList<B> *list, const char *labels) {
+  make_plug_in_list(list,labels,'_');
+}
+
+template<class B>
+int check_plug_in(const B &dummy, const char *labels, char delim) {
+  int len=strlen(labels);
+  char *lab=new char[len+1];
+  strcpy(lab,labels);
+  int isok=1;
+  int i=0;
+  int j=0;
+  while (1) {
+    j=i;
+    if (j>=len) break;
+    while (i<len  && lab[i]!=delim) i++;
+    lab[i]=0;
+    B *p=GenericPlugIn<B>::create(lab+j);
+    if (p) {
+      delete p;
+    }
+    else {
+      cerr << "Unable to find plug-in '" << ((const char *)lab)+j << "'." << endl;
+      isok=0;
+    }
+    i++;
+  }
+  delete[] lab;
+  return isok;
+}
+
+template<class B>
+int check_plug_in(const B &dummy, const char *labels) {
+  return check_plug_in(dummy,labels,'_');
+}
+
+#endif
diff --git a/src/pmmclib.c++ b/src/pmmclib.c++
new file mode 100644
index 0000000..f7c98f0
--- /dev/null
+++ b/src/pmmclib.c++
@@ -0,0 +1,1142 @@
+#include "mmclib.h"
+#include "getvalue.h"
+#include "parse.h"
+#include "lstsqr.h"
+
+typedef int *pint;
+typedef int **ppint;
+typedef Real *pReal;
+typedef Real **ppReal;
+typedef Real ***pppReal;
+typedef Complex *pComplex;
+
+MultiMonteCarlo::MultiMonteCarlo(const Structure &_lattice, const Array<Array<int> > &_site_type_list, const iVector3d &_supercell, 
+		const SpaceGroup &space_group, const LinkedList<MultiCluster> &cluster_list, 
+		const Array<Array<Array<Real> > > &_corrfunc) :
+               lattice(_lattice), site_type_list(_site_type_list), supercell(_supercell), corrfunc(_corrfunc), cur_rho(), cur_conc(), mu(), allowed_flip_site(),allowed_flip_before(),allowed_flip_after(), flip_span(-1,-1,-1) {
+    Real max_clus_len=0.;
+    {
+      LinkedListIterator<MultiCluster> c(cluster_list);
+      for ( ; c; c++) {
+        Real l=get_cluster_length(c->clus);
+        if (l>max_clus_len) max_clus_len=l;
+      }
+    }
+    margin=find_sphere_bounding_box(lattice.cell,max_clus_len);
+    iVector3d supercell_orig=supercell;
+    for (int mult=1; 1 ; mult++) {
+      supercell=mult*supercell_orig;
+      int i;
+      for (i=0; i<3; i++) {
+        if (supercell(i) < margin(i)) break;
+      }
+      if (i==3) break;
+    }
+    total_box=supercell+2*margin;
+    int spin_total_size=total_box(0)*total_box(1)*total_box(2)*lattice.atom_pos.get_size();
+    spin=new SPIN_TYPE[spin_total_size];
+    for (int i=0; i<spin_total_size; i++) {
+      spin[i]=0;
+    }
+    cur_energy=0;
+    int spin_size=supercell(0)*supercell(1)*supercell(2)*lattice.atom_pos.get_size();
+    spin_orig=new SPIN_TYPE[spin_size];
+    for (int i=0; i<spin_size; i++) {
+      spin_orig[i]=0;
+    }
+    cur_disorder_param=0.;
+
+    rspin_size=(Real)spin_size;
+
+    site_in_cell=lattice.atom_pos.get_size();
+    {
+      Array<int> frozen_site(site_in_cell);
+      zero_array(&frozen_site);
+      active_site_in_cell=site_in_cell;
+      if (file_exists("frozensite.in")) {
+	ifstream file("frozensite.in");
+	while (skip_delim(file)) {
+	  int s=-1;
+	  file >> s;
+	  if (!frozen_site(s)) {active_site_in_cell--;}
+	  frozen_site(s)=1;
+	}
+      }
+      which_site=new int[active_site_in_cell];
+      int s=0;
+      for (int i=0; i<active_site_in_cell; i++,s++) {
+	while (frozen_site(s)==1) {s++;}
+	which_site[i]=s;
+      }
+    }
+    nb_spin_val=new int[site_in_cell];
+    for (int i=0; i<site_in_cell; i++) {
+	nb_spin_val[i]=site_type_list(lattice.atom_type(i)).get_size();
+    }
+    nb_clusters=new int[site_in_cell];
+    cluster_size=new pint[site_in_cell];
+    site_offset=new ppint[site_in_cell];
+    spin_val_clus=new pppReal[site_in_cell];
+    eci=new pReal[site_in_cell];
+    which_cluster=new pint[site_in_cell];
+    total_clusters=cluster_list.get_size();
+    cur_rho.resize(total_clusters);
+    zero_array(&cur_rho);
+    pcur_rho=cur_rho.get_buf();
+    new_rho=new Real[total_clusters];
+    rcluster_mult_per_atom=new Real[total_clusters];
+    {
+      LinkedListIterator<MultiCluster> c(cluster_list);
+      for (int i=0; c; c++,i++) {
+	rcluster_mult_per_atom[i]=calc_multiplicity(*c,lattice.cell,space_group.point_op,space_group.trans)/(Real)lattice.atom_pos.get_size();
+      }
+    }
+
+    E_ref=0.;
+    which_is_empty=-1;
+    nb_point=0;
+    {
+      LinkedListIterator<MultiCluster> c(cluster_list);
+      int cluster_index=0;
+      for (; c; c++, cluster_index++) {
+	  if (c->clus.get_size()==0) {which_is_empty=cluster_index;}
+	  if (c->clus.get_size()==1) {nb_point++;}
+	}
+      which_is_point=new int[nb_point];
+      point_mult=new Real[nb_point];
+	c.init(cluster_list);
+      cluster_index=0;
+      int point_index=0;
+      for (; c; c++, cluster_index++) {
+            if (c->clus.get_size()==1) {
+              which_is_point[point_index]=cluster_index;
+              point_mult[point_index]=rcluster_mult_per_atom[cluster_index];
+              point_index++;
+            }
+	}
+    }
+    cur_conc.resize(nb_point);
+    mu.resize(nb_point);
+    zero_array(&mu);
+    pmu=mu.get_buf();
+
+    rMatrix3d inv_cell=!lattice.cell;
+    for (int s=0; s<lattice.atom_pos.get_size(); s++) {
+      LinkedList<MultiCluster> long_cluster_list;
+      LinkedList<int> long_cluster_i_list;
+      LinkedListIterator<MultiCluster> c(cluster_list);
+      int cluster_index=0;
+      
+      for ( ; c; c++,cluster_index++) {
+	if (c->clus.get_size()!=0) {
+            Array<MultiCluster> clusters;
+            find_equivalent_clusters(&clusters, *c,space_group.cell,space_group.point_op,space_group.trans);
+            for (int ec=0; ec<clusters.get_size(); ec++) {
+	      for (int center_atom=0; center_atom<clusters(ec).clus.get_size(); center_atom++) {
+		rVector3d lat_shift=lattice.atom_pos(s)-clusters(ec).clus(center_atom);
+		if (is_int(inv_cell*lat_shift)) {
+                  MultiCluster *to_add=new MultiCluster(clusters(ec).clus.get_size());
+                  to_add->clus(0)=clusters(ec).clus(center_atom)+lat_shift;
+		  to_add->site_type(0)=clusters(ec).site_type(center_atom);
+		  to_add->func(0)=clusters(ec).func(center_atom);
+                  int j=1;
+                  for (int i=0; i<clusters(ec).clus.get_size(); i++) {
+                    if (i!=center_atom) {
+                      to_add->clus(j)=clusters(ec).clus(i)+lat_shift;
+                      to_add->site_type(j)=clusters(ec).site_type(i);
+                      to_add->func(j)=clusters(ec).func(i);
+                      j++;
+                    }
+                  }
+                  long_cluster_list << to_add;
+                  long_cluster_i_list << new int(cluster_index);
+                }
+              }
+            }
+        }
+      }
+      nb_clusters[s]=long_cluster_list.get_size();
+      cluster_size[s]=new int[nb_clusters[s]];
+      eci[s]=new Real[nb_clusters[s]];
+      which_cluster[s]=new int[nb_clusters[s]];
+      site_offset[s]=new pint[nb_clusters[s]];
+      spin_val_clus[s]=new ppReal[nb_clusters[s]];
+      c.init(long_cluster_list);
+      LinkedListIterator<int> c_i(long_cluster_i_list);
+      for (int ic=0; ic<nb_clusters[s]; ic++, c++, c_i++) {
+        cluster_size[s][ic]=c->clus.get_size();
+	eci[s][ic]=0.;
+        which_cluster[s][ic]=*c_i;
+        site_offset[s][ic]=new int[c->clus.get_size()];
+        spin_val_clus[s][ic]=new pReal[c->clus.get_size()];
+        for (int j=0; j<c->clus.get_size(); j++) {
+          int offset_in_cell=which_atom(lattice.atom_pos,c->clus(j),inv_cell);
+          iVector3d offset_cell=to_int(inv_cell*(c->clus(j)-lattice.atom_pos(offset_in_cell)));
+          site_offset[s][ic][j]=((offset_cell(0)*total_box(1) + offset_cell(1))*total_box(2) + offset_cell(2))*site_in_cell + offset_in_cell - s;
+	  spin_val_clus[s][ic][j]=new Real[nb_spin_val[offset_in_cell]];
+	  for (int l=0; l<nb_spin_val[offset_in_cell]; l++) {
+            spin_val_clus[s][ic][j][l]=_corrfunc(c->site_type(j))(c->func(j))(l);
+          }
+        }
+      }
+    }
+  }
+
+MultiMonteCarlo::~MultiMonteCarlo(void) {
+    for (int s=0; s<site_in_cell; s++) {
+      for (int ic=0; ic<nb_clusters[s]; ic++) {
+        for (int j=0; j<cluster_size[s][ic]; j++) {
+	    delete[] spin_val_clus[s][ic][j];
+        }
+        delete[] spin_val_clus[s][ic];
+        delete[] site_offset[s][ic];
+      }
+      delete[] spin_val_clus[s];
+      delete[] site_offset[s];
+      delete[] cluster_size[s];
+      delete[] eci[s];
+      delete[] which_cluster[s];
+    }
+    delete[] which_site;
+    delete[] spin_val_clus;
+    delete[] site_offset;
+    delete[] cluster_size;
+    delete[] eci;
+    delete[] which_cluster;
+    delete[] nb_clusters;
+
+    delete[] nb_spin_val;
+    delete[] new_rho;
+    delete[] rcluster_mult_per_atom;
+    delete[] which_is_point;
+    delete[] point_mult;
+
+    delete[] spin;
+    delete[] spin_orig;
+}
+
+void MultiMonteCarlo::calc_delta_point_corr(Array<Real> *pcorr, int site, int type) {
+  Array<Real> allcorr(total_clusters);
+  zero_array(&allcorr);
+  for (int c=0; c<nb_clusters[site]; c++) {
+    if (cluster_size[site][c]==1) {
+      allcorr(which_cluster[site][c])=spin_val_clus[site][c][0][type];
+    }
+  }
+  for (int p=0; p<nb_point; p++) {
+    (*pcorr)(p)+=allcorr(which_is_point[p]); // point_mult[p];
+  }
+}
+
+void MultiMonteCarlo::calc_delta_point_corr(Array<Real> *pcorr, const Array<int> &sites,const Array<int> &types) {
+  pcorr->resize(nb_point);
+  zero_array(pcorr);
+  for (int i=0; i<sites.get_size(); i++) {
+    calc_delta_point_corr(pcorr,sites(i),types(i));
+  }
+}
+
+void MultiMonteCarlo::find_all_allowed_flips(const Array2d<Real> &corr_constraints, const iVector3d &_flip_span) {
+  flip_span=_flip_span;
+  LinkedList<Array<int> > site_list;
+  LinkedList<Array<int> > before_flip_list;
+  LinkedList<Array<Array<int> > > after_flip_list;
+  Array<int> site_done(site_in_cell);
+  zero_array(&site_done);
+  int nb_site_done=0;
+  int nb_in_basis=0;
+  Array<Array<Real> > corr_basis;
+  int nbflip=1;
+  while (1) {
+    Array<int> maxsite(nbflip);
+    for (int i=0; i<nbflip; i++) {maxsite(i)=site_in_cell;}
+    MultiDimIterator<Array<int> > sites(maxsite);
+    for ( ; sites; sites++) {
+      Array<int> maxtype(maxsite.get_size());
+      for (int i=0; i<maxsite.get_size(); i++) {maxtype(i)=nb_spin_val[((Array<int> &)sites)(i)];}
+      MultiDimIterator<Array<int> > before_types(maxtype);
+      int nb_tries=1;
+      for (int i=0; i<maxtype.get_size(); i++) {nb_tries*=maxtype(i);}
+      Array<int> before_flip(nb_tries);
+      for (int i=0; i<before_flip.get_size(); i++) {before_flip(i)=-1;}
+      int nb_flip=0;
+      LinkedList<Array<int> > after_flip;
+      for (; before_types; before_types++) {
+        Array<Real> before_corr;
+        calc_delta_point_corr(&before_corr, (const Array<int> &)sites,(const Array<int> &)before_types);
+        MultiDimIterator<Array<int> > after_types(maxtype);
+        for (; after_types; after_types++) {
+          int same;
+          for (same=0; same<nbflip; same++) {
+            if (((Array<int> &)before_types)(same)==((Array<int> &)after_types)(same)) break;
+	  }
+	  if (same==nbflip) {
+	    Array<Real> after_corr;
+	    calc_delta_point_corr(&after_corr, (const Array<int> &)sites,(const Array<int> &)after_types);
+	    Array<Real> delta_corr;
+	    diff(&delta_corr,after_corr,before_corr);
+	    Array<Real> c;
+	    if (corr_constraints.get_size()(1)!=delta_corr.get_size()) {
+	      ERRORQUIT("Incorrect number of point correlations to use the hybrid grandcanonical/canonical mode.\nPlease make sure clusters.out includes all point correlations");
+	    }
+	    product(&c,corr_constraints,delta_corr);
+	    if (inner_product(c,c)<sqr(zero_tolerance)) {
+	      int index=0;
+	      for (int i=0; i<maxtype.get_size(); i++) {index=index*maxtype(i)+((Array<int> &)before_types)(i);}
+	      before_flip(index)=nb_flip;
+	      after_flip << new Array<int>(after_types);
+	      nb_flip++;
+	      for (int l=0; l<((Array<int> &)sites).get_size();  l++) {
+	       cerr << ((Array<int> &)sites)(l) << ": " << ((Array<int> &)before_types)(l) << "->" << ((Array<int> &)after_types)(l) << endl;
+	      }
+	      cerr << endl;
+	      build_basis(&corr_basis,&nb_in_basis,delta_corr);
+	    }
+	  }
+	}
+      }
+      if (nb_flip>0) {
+	for (int i=0; i<((Array<int> &)sites).get_size(); i++) {
+	  if (site_done(((Array<int> &)sites)(i))==0) {
+	    site_done(((Array<int> &)sites)(i))=1;
+	    nb_site_done++;
+	  }
+	}
+	site_list << new Array<int>(sites);
+	before_flip_list << new Array<int>(before_flip);
+	Array<Array<int> > *pafter_flip_array=new Array<Array<int> >();
+	LinkedList_to_Array(pafter_flip_array,after_flip);
+	after_flip_list << pafter_flip_array;
+      }
+    }
+    if (nb_in_basis >= nb_point-corr_constraints.get_size()(0) && (nb_site_done==site_in_cell)) break;
+    nbflip++;
+  }
+  LinkedList_to_Array(&allowed_flip_site,site_list);
+  LinkedList_to_Array(&allowed_flip_before,before_flip_list);
+  LinkedList_to_Array(&allowed_flip_after,after_flip_list);
+}
+
+int MultiMonteCarlo::force_spin_flip(int *cell, int incell, int newspin) {
+  int i;
+  int mcell[3],mcellscan[3],offset;
+  int oldspin;
+  Real denergy,dconc;
+  int cluster_count,site_count;
+  int **pcluster;
+  Real ***pppspin_val_clus,**ppspin_val_clus;
+  int *pwhich_cluster;
+  int *poffset,*psize;
+  Real *peci, *prho, *prho2, *prcluster_mult_per_atom;
+  Real rho;
+  for (i=0; i<3; i++) {
+    mcell[i]=cell[i]+margin(i);
+  }
+
+  offset=((mcell[0]*total_box(1) + mcell[1])*total_box(2) + mcell[2])*site_in_cell + incell;
+  oldspin=spin[offset];
+  denergy=0.;
+  for (i=total_clusters, prho=new_rho; i>0; i--, prho++) {
+    *prho=0.;
+  }
+  for (cluster_count=nb_clusters[incell], pcluster=site_offset[incell], pppspin_val_clus=spin_val_clus[incell], psize=cluster_size[incell], pwhich_cluster=which_cluster[incell], peci=eci[incell]; cluster_count>0; cluster_count--, pcluster++, pppspin_val_clus++, psize++, pwhich_cluster++, peci++) {
+    poffset=*pcluster;
+    ppspin_val_clus=*pppspin_val_clus;
+    rho=(*ppspin_val_clus)[newspin]-(*ppspin_val_clus)[oldspin];
+    poffset++;
+    ppspin_val_clus++;
+    for (site_count=(*psize)-1; site_count>0; site_count--, poffset++, ppspin_val_clus++) {
+      rho*=(*ppspin_val_clus)[spin[offset+(*poffset)]];
+    }
+    new_rho[*pwhich_cluster]+=rho;
+    denergy+=(*peci)*rho;
+  }
+  for (i=0; i<nb_point; i++) {
+    denergy-=pmu[i]*new_rho[which_is_point[i]];
+  }
+
+  cur_energy+=denergy/rspin_size;
+  for (i=0, prho=new_rho, prho2=pcur_rho, prcluster_mult_per_atom=rcluster_mult_per_atom; i<total_clusters; i++, prho++, prho2++, prcluster_mult_per_atom++) {
+    *prho2+=(*prho)/(*prcluster_mult_per_atom)/rspin_size;
+  }
+
+  for (i=0; i<3; i++) {
+    if (mcell[i]>=supercell(i)) {mcell[i]-=supercell(i);}
+  }
+  for (mcellscan[0]=mcell[0]; mcellscan[0]<total_box(0); mcellscan[0]+=supercell(0)) {
+    for (mcellscan[1]=mcell[1]; mcellscan[1]<total_box(1); mcellscan[1]+=supercell(1)) {
+      for (mcellscan[2]=mcell[2]; mcellscan[2]<total_box(2); mcellscan[2]+=supercell(2)) {
+	spin[((mcellscan[0]*total_box(1) + mcellscan[1])*total_box(2) + mcellscan[2])*site_in_cell + incell]=newspin;
+      }
+    }
+  }
+  offset=((cell[0]*supercell(1) + cell[1])*supercell(2) + cell[2])*site_in_cell + incell;
+  cur_disorder_param+=((newspin!=spin_orig[offset])-(oldspin!=spin_orig[offset]))/rspin_size;
+  extension_update_spin_flip(cell,incell,oldspin,newspin);
+  return oldspin;
+}
+
+void MultiMonteCarlo::save_state(MultiMonteCarloState *pstate) {
+  pstate->cur_energy=cur_energy;
+  pstate->cur_disorder_param=cur_disorder_param;
+  pstate->cur_rho.resize(total_clusters);
+  for (int i=0; i<total_clusters; i++) {pstate->cur_rho(i)=pcur_rho[i];}
+  pstate->saved_spins.delete_all();
+}
+
+void MultiMonteCarlo::save_spin(MultiMonteCarloState *pstate, int *cell, int incell) {
+  FlipInfo *pinfo=new FlipInfo();
+  for (int i=0; i<3; i++) {
+    pinfo->cell[i]=cell[i]+margin(i);
+  }
+  pinfo->incell=incell;
+  int offset=((pinfo->cell[0]*total_box(1) + pinfo->cell[1])*total_box(2) + pinfo->cell[2])*site_in_cell + incell;
+  pinfo->spin=spin[offset];
+  pstate->saved_spins << pinfo;
+}
+
+void MultiMonteCarlo::restore_state(const MultiMonteCarloState &state) {
+  cur_energy=state.cur_energy;
+  cur_disorder_param=state.cur_disorder_param;
+  for (int i=0; i<total_clusters; i++) {pcur_rho[i]=state.cur_rho(i);}
+  LinkedListIterator<FlipInfo> it(state.saved_spins);
+  for ( ; it; it++) {
+    int mcell[3];
+    for (int i=0; i<3; i++) {
+      mcell[i]=it->cell[i];
+      if (mcell[i]>=supercell(i)) {mcell[i]-=supercell(i);}
+    }
+    int mcellscan[3];
+    for (mcellscan[0]=mcell[0]; mcellscan[0]<total_box(0); mcellscan[0]+=supercell(0)) {
+      for (mcellscan[1]=mcell[1]; mcellscan[1]<total_box(1); mcellscan[1]+=supercell(1)) {
+	for (mcellscan[2]=mcell[2]; mcellscan[2]<total_box(2); mcellscan[2]+=supercell(2)) {
+	  spin[((mcellscan[0]*total_box(1) + mcellscan[1])*total_box(2) + mcellscan[2])*site_in_cell + it->incell]=it->spin;
+	}
+      }
+    }
+  }
+}
+
+int MultiMonteCarlo::access(int *cell, int incell) {
+  int mcell[3];
+  for (int i=0; i<3; i++) {
+    mcell[i]=cell[i]+margin(i);
+  }
+  int offset=((mcell[0]*total_box(1) + mcell[1])*total_box(2) + mcell[2])*site_in_cell + incell;
+  return spin[offset];
+}
+
+void MultiMonteCarlo::multi_spin_flip(void) {
+  int which_flip,before_index,after_index;
+  Array<iVector3d> cells;
+  Array<int> oldspin;
+  do {
+    which_flip=random(allowed_flip_site.get_size());
+    cells.resize(allowed_flip_site(which_flip).get_size());
+    iVector3d center;
+    if (flip_span(0)>=0) {
+      for (int j=0; j<3; j++) {
+	center(j)=random(supercell(j));
+      }
+    }
+    for (int i=0; i<cells.get_size(); i++) {
+      int ii;
+      do {
+	for (int j=0; j<3; j++) {
+	  if (flip_span(0)>=0) {
+	    cells(i)(j)=(supercell(j)+center(j)+random(2*flip_span(j)+1)-flip_span(j)) % supercell(j);
+	  }
+	  else {
+	    cells(i)(j)=random(supercell(j));
+	  }
+	}
+	for (ii=0; ii<i; ii++) {
+	  if (allowed_flip_site(which_flip)(ii)==allowed_flip_site(which_flip)(i) && cells(ii)==cells(i)) break;
+	}
+      } while (ii!=i);
+    }
+    before_index=0;
+    oldspin.resize(cells.get_size());
+    for (int i=0; i<cells.get_size(); i++) {
+      before_index=before_index*nb_spin_val[allowed_flip_site(which_flip)(i)]+access(cells(i).get_buf(),allowed_flip_site(which_flip)(i));
+      oldspin(i)=access(cells(i).get_buf(),allowed_flip_site(which_flip)(i));
+    }
+    after_index=allowed_flip_before(which_flip)(before_index);
+  } while (after_index==-1);
+  MultiMonteCarloState saved_state;
+  save_state(&saved_state);
+  Real before_energy=cur_energy;
+  Real before_extension_energy=extension_get_energy();
+  extension_save_state();
+  //  cerr << "---<" << endl;
+  //  cerr << get_cur_energy() << " " << (-0.5*get_cur_concentration()(0)+1.0*get_cur_concentration()(1)) << endl;
+  //  cerr << which_flip << endl << before_index << endl << after_index << endl;
+  for (int i=0; i<cells.get_size(); i++) {
+    save_spin(&saved_state,cells(i).get_buf(),allowed_flip_site(which_flip)(i));
+    force_spin_flip(cells(i).get_buf(),allowed_flip_site(which_flip)(i),allowed_flip_after(which_flip)(after_index)(i));
+    //extension_update_spin_flip(cells(i).get_buf(),allowed_flip_site(which_flip)(i),oldspin(i),allowed_flip_after(which_flip)(after_index)(i));
+
+    // cerr << i << ") " << allowed_flip_site(which_flip)(i) << allowed_flip_after(which_flip)(after_index)(i) << endl;
+  }
+  Real denergy=(cur_energy-before_energy+extension_get_energy()-before_extension_energy)*rspin_size;
+  // cerr << get_cur_energy() << " " << (-0.5*get_cur_concentration()(0)+1.0*get_cur_concentration()(1)) << endl;
+  int accept=0;
+  if (denergy<0) {
+    accept=1;
+  }
+  else {
+    if (uniform01()<exp(-denergy/T)) accept=1;
+  }
+  if (!accept) {
+    restore_state(saved_state);
+    extension_undo_spin_flip();
+  }
+  else {
+    extension_forget_state();
+  }
+  // cerr << (accept ? 'A' : 'R') << endl;
+  // cerr << get_cur_energy() << " " << (-0.5*get_cur_concentration()(0)+1.0*get_cur_concentration()(1)) << endl;
+  // cerr << ">---" << endl;
+}
+
+void MultiMonteCarlo::set_eci(const Array<Real> &new_eci) {
+  if (which_is_empty>=0) {
+    E_ref=new_eci(which_is_empty)/lattice.atom_pos.get_size();
+  } else {
+    E_ref=0.;
+  }
+  for (int s=0; s<site_in_cell; s++) {
+    for (int c=0; c<nb_clusters[s]; c++) {
+      eci[s][c]=new_eci(which_cluster[s][c]);
+    }
+  }
+  calc_from_scratch();
+}
+
+void MultiMonteCarlo::init_random(const Array<Array<Real> > &conc) {
+    Array<Array<Real> > sconc;
+    sconc=conc;
+    for (int i=0; i<sconc.get_size(); i++) {
+      Real s=0.;
+      for (int j=0; j<sconc(i).get_size(); j++) {
+         s+=conc(i)(j);
+         sconc(i)(j)=s;
+      }
+      for (int j=0; j<sconc(i).get_size(); j++) {
+         sconc(i)(j)/=s;
+      }     
+    }
+    iMatrix3d msupercell;
+    msupercell.diag(supercell);
+    BoundingBox<int,3> bb(iVector3d(0,0,0),total_box-iVector3d(1,1,1));
+    MultiDimIterator<iVector3d> cell(supercell);
+    for ( ; cell; cell++) {
+      for (int offset_in_cell=0; offset_in_cell<site_in_cell; offset_in_cell++) {
+        Real r=uniform01();
+        int the_spin=0;
+        for (; the_spin<sconc(offset_in_cell).get_size()-1; the_spin++) {
+          if (r<sconc(offset_in_cell)(the_spin)) break;
+        }
+        MultiDimIterator<iVector3d> image(iVector3d(-1,-1,-1),iVector3d(1,1,1));
+        for ( ; image; image++) {
+          iVector3d image_cell=(iVector3d &)cell+msupercell*(iVector3d &)image+margin;
+          if (bb.is_in(image_cell)) {
+            int offset=((image_cell(0)*total_box(1) + image_cell(1))*total_box(2) + image_cell(2))*site_in_cell + offset_in_cell;
+            spin[offset]=the_spin;
+          }
+        }
+      }
+    }
+    int spin_size=supercell(0)*supercell(1)*supercell(2)*site_in_cell;
+    for (int i=0; i<spin_size; i++) {
+      spin_orig[i]=0;
+    }
+    calc_from_scratch();
+    extension_calc_from_scratch();
+  }
+
+void MultiMonteCarlo::init_structure(const Structure &str) {
+  cerr << "begin init" << endl;
+  int easycell=1;
+  for (int i=0; i<3; i++) {
+    int j;
+    for (j=0; j<3; j++) {
+      if (norm(lattice.cell.get_column(i)*(Real)supercell(i)-str.cell.get_column(j))<zero_tolerance) {break;}
+    }
+    if (j==3) {easycell=0;}
+  }
+  if (easycell) {
+    cerr << "Easy cell detected!" << endl;
+    iMatrix3d msupercell;
+    msupercell.diag(supercell);
+    BoundingBox<int,3> bb(iVector3d(0,0,0),total_box-iVector3d(1,1,1));
+    for (int at=0; at<str.atom_pos.get_size(); at++) {
+      rMatrix3d inv_cell=!(lattice.cell);
+      int s=which_atom(lattice.atom_pos,str.atom_pos(at),inv_cell);
+      iVector3d cell=to_int(inv_cell*(str.atom_pos(at)-lattice.atom_pos(s)));
+      SPIN_TYPE newspin=(SPIN_TYPE)( str.atom_type(at)==-1 ? random(nb_spin_val[s]) : str.atom_type(at));
+      MultiDimIterator<iVector3d> image(iVector3d(-1,-1,-1),iVector3d(1,1,1));
+      for ( ; image; image++) {
+	iVector3d image_cell=cell+msupercell*(iVector3d &)image+margin;
+	if (bb.is_in(image_cell)) {
+	  int offset=((image_cell(0)*total_box(1) + image_cell(1))*total_box(2) + image_cell(2))*site_in_cell + s;
+	  spin[offset]=newspin;
+	}
+      }
+      int offset=((cell(0)*supercell(1) + cell(1))*supercell(2) + cell(2))*site_in_cell + s;
+      spin_orig[offset]=newspin;
+    }
+  }
+  else {
+    rMatrix3d inv_cell=!str.cell;
+    iMatrix3d msupercell;
+    msupercell.diag(supercell);
+    BoundingBox<int,3> bb(iVector3d(0,0,0),total_box-iVector3d(1,1,1));
+    MultiDimIterator<iVector3d> cell(supercell);
+    int quickload=0;
+    if (file_exists("quickload")) {quickload=1;}
+    cerr << "quickload=" << quickload << endl;;
+    int at=-1;
+    for (; cell; cell++) {
+      rVector3d rcell=lattice.cell*to_real((iVector3d &)cell);
+      for (int s=0; s<site_in_cell; s++) {
+	if (quickload) {
+	  at++;
+	}
+	else {
+	  at=which_atom(str.atom_pos,rcell+lattice.atom_pos(s),inv_cell);
+	}
+	SPIN_TYPE newspin=(SPIN_TYPE)( str.atom_type(at)==-1 ? random(nb_spin_val[s]) : str.atom_type(at));
+	MultiDimIterator<iVector3d> image(iVector3d(-1,-1,-1),iVector3d(1,1,1));
+	for ( ; image; image++) {
+	  iVector3d image_cell=(iVector3d &)cell+msupercell*(iVector3d &)image+margin;
+	  if (bb.is_in(image_cell)) {
+	    int offset=((image_cell(0)*total_box(1) + image_cell(1))*total_box(2) + image_cell(2))*site_in_cell + s;
+	    spin[offset]=newspin;
+	  }
+	}
+	iVector3d thecell=(iVector3d &)cell;
+	int offset=((thecell(0)*supercell(1) + thecell(1))*supercell(2) + thecell(2))*site_in_cell + s;
+	spin_orig[offset]=newspin;
+      }
+    }
+  }
+  cerr << "end init" << endl;
+  calc_from_scratch();
+  extension_calc_from_scratch();
+  cerr << "end calc" << endl;
+}
+
+void MultiMonteCarlo::calc_from_scratch(void) {
+    cur_disorder_param=0.;
+    cur_energy=0;
+    for (int i=0; i<total_clusters; i++) {cur_rho(i)=0.;}
+    MultiDimIterator<iVector3d> cur_cell(supercell);
+    for ( ; cur_cell; cur_cell++) {
+      iVector3d m_cur_cell=(iVector3d &)cur_cell+margin;
+      for (int s=0; s<site_in_cell; s++) {
+        int moffset=((m_cur_cell(0)*total_box(1) + m_cur_cell(1))*total_box(2) + m_cur_cell(2))*site_in_cell + s;
+        iVector3d cell=cur_cell;
+        int offset=((cell(0)*supercell(1) + cell(1))*supercell(2) + cell(2))*site_in_cell + s;
+        cur_disorder_param+=(spin[moffset]!=spin_orig[offset]);
+        for (int c=0; c<nb_clusters[s]; c++) {
+          Real rho=1;
+          for (int i=0; i<cluster_size[s][c]; i++) {
+            rho*=spin_val_clus[s][c][i][spin[moffset+site_offset[s][c][i]]];
+          }
+	  rho/=(Real)(cluster_size[s][c]);
+          cur_energy+=rho*eci[s][c];
+	  pcur_rho[which_cluster[s][c]]+=rho/rcluster_mult_per_atom[which_cluster[s][c]];
+        }
+      }
+    }
+    cur_disorder_param/=rspin_size;
+    cur_energy/=rspin_size;
+    product(&cur_rho,cur_rho,1./rspin_size);
+    if (which_is_empty>=0) {cur_rho(which_is_empty)=1.;}
+    for (int i=0; i<nb_point; i++) {
+      cur_energy-=mu(i)*cur_rho(which_is_point[i])*point_mult[i];
+    }
+  }
+
+const Array<Real> & MultiMonteCarlo::get_cur_concentration(void) {
+  for (int i=0; i<nb_point; i++) {
+    cur_conc(i)=cur_rho(which_is_point[i])*point_mult[i];
+  }
+  return cur_conc;
+}
+
+void MultiMonteCarlo::set_T_mu(Real _T, const Array<Real> &_mu) {
+    T=_T;
+    for (int i=0; i<nb_point; i++) {
+      cur_energy-=(_mu(i)-mu(i))*cur_rho(which_is_point[i])*point_mult[i];
+    }
+    mu=_mu;
+    pmu=mu.get_buf();
+}
+
+void MultiMonteCarlo::spin_flip(void) {
+    int i;
+    int cell[3],mcell[3],mcellscan[3],incell,inactivecell,offset;
+    int oldspin,newspin;
+    Real denergy,dconc;
+    int cluster_count,site_count;
+    int **pcluster;
+    Real ***pppspin_val_clus,**ppspin_val_clus;
+    int *pwhich_cluster;
+    int *poffset,*psize;
+    Real *peci, *prho, *prho2, *prcluster_mult_per_atom;
+    Real rho;
+    int accept;
+    for (i=0; i<3; i++) {
+      cell[i]=random(supercell(i));
+      mcell[i]=cell[i]+margin(i);
+    }
+    // incell=random(site_in_cell);
+    inactivecell=random(active_site_in_cell);
+    incell=which_site[inactivecell];
+    offset=((mcell[0]*total_box(1) + mcell[1])*total_box(2) + mcell[2])*site_in_cell + incell;
+    oldspin=spin[offset];
+    newspin=(oldspin+1+random(nb_spin_val[incell]-1)) % nb_spin_val[incell];
+    denergy=0.;
+    for (i=total_clusters, prho=new_rho; i>0; i--, prho++) {
+      *prho=0.;
+    }
+    for (cluster_count=nb_clusters[incell], pcluster=site_offset[incell], pppspin_val_clus=spin_val_clus[incell], psize=cluster_size[incell], pwhich_cluster=which_cluster[incell], peci=eci[incell]; cluster_count>0; cluster_count--, pcluster++, pppspin_val_clus++, psize++, pwhich_cluster++, peci++) {
+      poffset=*pcluster;
+      ppspin_val_clus=*pppspin_val_clus;
+      rho=(*ppspin_val_clus)[newspin]-(*ppspin_val_clus)[oldspin];
+      poffset++;
+      ppspin_val_clus++;
+      for (site_count=(*psize)-1; site_count>0; site_count--, poffset++, ppspin_val_clus++) {
+        rho*=(*ppspin_val_clus)[spin[offset+(*poffset)]];
+      }
+      new_rho[*pwhich_cluster]+=rho;
+      denergy+=(*peci)*rho;
+    }
+    for (i=0; i<nb_point; i++) {
+      denergy-=pmu[i]*new_rho[which_is_point[i]];
+    }
+    extension_save_state();
+    Real save_extension_energy=extension_get_energy();
+    extension_update_spin_flip(cell,incell,oldspin,newspin);
+    Real dextension_energy=(extension_get_energy()-save_extension_energy)*rspin_size;
+    accept=0;
+    if (denergy+dextension_energy<0) {
+      accept=1;
+    }
+    else {
+      if (uniform01()<exp(-(denergy+dextension_energy)/T)) accept=1;
+    }
+    if (accept) {
+      cur_energy+=denergy/rspin_size;
+      for (i=0, prho=new_rho, prho2=pcur_rho, prcluster_mult_per_atom=rcluster_mult_per_atom; i<total_clusters; i++, prho++, prho2++, prcluster_mult_per_atom++) {
+         *prho2+=(*prho)/(*prcluster_mult_per_atom)/rspin_size;
+      }
+
+      for (i=0; i<3; i++) {
+        if (mcell[i]>=supercell(i)) {mcell[i]-=supercell(i);}
+      }
+      for (mcellscan[0]=mcell[0]; mcellscan[0]<total_box(0); mcellscan[0]+=supercell(0)) {
+        for (mcellscan[1]=mcell[1]; mcellscan[1]<total_box(1); mcellscan[1]+=supercell(1)) {
+          for (mcellscan[2]=mcell[2]; mcellscan[2]<total_box(2); mcellscan[2]+=supercell(2)) {
+            spin[((mcellscan[0]*total_box(1) + mcellscan[1])*total_box(2) + mcellscan[2])*site_in_cell + incell]=newspin;
+          }
+        }
+      }
+      offset=((cell[0]*supercell(1) + cell[1])*supercell(2) + cell[2])*site_in_cell + incell;
+      cur_disorder_param+=((newspin!=spin_orig[offset])-(oldspin!=spin_orig[offset]))/rspin_size;
+    }
+    if (accept) {
+      extension_forget_state();
+    }
+    else {
+      extension_undo_spin_flip();
+    }
+}
+
+void MultiMonteCarlo::run(int mc_passes, int mode) {
+  int maxn=mc_passes*supercell(0)*supercell(1)*supercell(2)*site_in_cell;
+  if (mode==1) {
+    for (int n=0; n<maxn; n++) {
+      spin_flip();
+    }
+  }
+  else {
+    for (int n=0; n<maxn; n++) {
+      multi_spin_flip();
+    }
+  }
+}
+
+void MultiMonteCarlo::view(const Array<Arrayint> &labellookup, const Array<AutoString> &atom_label, ofstream &file, const rMatrix3d &axes) {
+  for (int i=0; i<3; i++) {
+    file << axes.get_column(i) << endl;
+  }
+  for (int i=0; i<3; i++) {
+    file << (!axes)*((Real)(supercell(i))*lattice.cell.get_column(i)) << endl;
+  }
+  rMatrix3d iaxes=!axes;
+  MultiDimIterator<iVector3d> cur_cell(supercell);
+  for ( ; cur_cell; cur_cell++) {
+    iVector3d m_cur_cell=(iVector3d &)cur_cell+margin;
+    for (int s=0; s<site_in_cell; s++) {
+      int moffset=((m_cur_cell(0)*total_box(1) + m_cur_cell(1))*total_box(2) + m_cur_cell(2))*site_in_cell + s;
+      file << iaxes*(lattice.cell*to_real(cur_cell)+lattice.atom_pos(s)) << " " << atom_label(labellookup(lattice.atom_type(s))(spin[moffset])) << endl;
+    }
+  }
+}
+
+void MultiMonteCarlo::get_thermo_data(Array<Real> *pdata) {
+  pdata->resize(2+nb_point+total_clusters);
+  (*pdata)(0)=get_cur_energy();
+  (*pdata)(1)=get_cur_disorder_param();
+  int i=2;
+  Array<Real> conc;
+  conc=get_cur_concentration();
+  for (int j=0; j<conc.get_size(); j++) {
+    (*pdata)(i)=conc(j);
+    i++;
+  }
+  Array<Real> rho;
+  rho=get_cur_corr();
+  for (int j=0; j<rho.get_size(); j++) {
+    (*pdata)(i)=rho(j);
+    i++;
+  }
+}
+
+void run_mc(GenericAccumulator *accum, MultiMonteCarlo *pmc, int mode) {
+  Array<Real> data;
+  pmc->get_thermo_data(&data);
+  while (accum->new_data(data)) {
+    pmc->run(1,mode);
+    pmc->get_thermo_data(&data);
+  }
+}
+
+#include "anyfft.h"
+
+KSpaceMultiMonteCarlo::KSpaceMultiMonteCarlo(const Structure &_lattice, const Array<Array<int> > &_site_type_list,
+		const iVector3d &_supercell,
+		const SpaceGroup &space_group, const LinkedList<MultiCluster> &cluster_list,
+		const Array<Array<Array<Real> > > &_corrfunc, KSpaceECI *_p_kspace_eci):
+  MultiMonteCarlo(_lattice,_site_type_list,_supercell,space_group,cluster_list,_corrfunc), flipped_spins(), ft_spin(), ft_eci(), dir_eci(), convol(), ref_x() {
+  p_kspace_eci=_p_kspace_eci;
+  nsite=_lattice.atom_pos.get_size();
+  size=supercell(0)*supercell(1)*supercell(2);
+  rsize=(Real)size;
+
+  ft_spin.resize(nsite);
+  for (int s=0; s<nsite; s++) {
+    ft_spin(s).resize(nb_spin_val[s]);
+    for (int ss=0; ss<ft_spin(s).get_size(); ss++) {
+      ft_spin(s)(ss).resize(size);
+    }
+  }
+  convol=ft_spin;
+
+  ft_eci.resize(nsite);
+  for (int s=0; s<nsite; s++) {
+    ft_eci(s).resize(s+1);
+    for (int t=0; t<=s; t++) {
+      ft_eci(s)(t).resize(nb_spin_val[s]);
+      for (int ss=0; ss<ft_eci(s)(t).get_size(); ss++) {
+        ft_eci(s)(t)(ss).resize(nb_spin_val[t]);
+        for (int tt=0; tt<ft_eci(s)(t)(ss).get_size(); tt++) {
+          ft_eci(s)(t)(ss)(tt).resize(size);
+        }
+      }
+    }
+  }
+  dir_eci=ft_eci;
+
+  fft_time=0;
+  flip_time=0;
+  ref_x=get_cur_concentration();
+  threshold_dx=1e-2;
+  cur_recip_E=0.;
+  psave_spins=NULL;
+}
+
+void plot_3d_surf(const rMatrix3d &k_mesh, const rMatrix3d &rec_lat, const iVector3d &supercell, Array<Complex> a) {
+  {
+    ofstream file("tmp.gnu");
+    file << "set hidden" << endl 
+	 << "splot 'tmp.out' u 1:2:3 w l" << endl
+	 << "pause -1" << endl;
+  }
+    {
+      ofstream file("tmp.out");
+  for (int z=0; z<supercell(2); z++) {
+      for (int y=0; y<supercell(1); y++) {
+	for (int x=0; x<supercell(0); x++) {
+	  int offset=((z*supercell(1) + y)*supercell(0) + x);
+	      rVector3d k;
+	      if (k_mesh==rec_lat) {
+		 k=k_mesh*to_real(iVector3d(x,y,z));
+	      } else {
+		 k=flip_into_brillouin_1(k_mesh*to_real(iVector3d(x,y,z)),rec_lat);
+	      }
+	  file << k(0) << " " << k(1) << " " << k(2) << " " << real(a(offset)) << " " << imag(a(offset)) << endl;
+	}
+	file << endl;
+      }
+    }
+    //    system("gnuplot tmp.gnu");
+  }
+}
+
+void KSpaceMultiMonteCarlo::set_k_space_eci(void) {
+  ref_x=get_cur_concentration();
+  for (int s=0; s<nsite; s++) {
+    for (int t=0; t<=s; t++) {
+      for (int ss=0; ss<ft_eci(s)(t).get_size(); ss++) {
+        for (int tt=0; tt<ft_eci(s)(t)(ss).get_size(); tt++) {
+	  zero_array(&(ft_eci(s)(t)(ss)(tt)));
+	}
+      }
+    }
+  }
+  p_kspace_eci->get_k_space_eci(&ft_eci, ref_x);
+  dir_eci=ft_eci;
+  for (int s=0; s<nsite; s++) {
+    for (int t=0; t<=s; t++) {
+      for (int ss=0; ss<dir_eci(s)(t).get_size(); ss++) {
+        for (int tt=0; tt<dir_eci(s)(t)(ss).get_size(); tt++) {
+          fftnd(dir_eci(s)(t)(ss)(tt).get_buf(),3,supercell.get_buf(),-1);
+/*
+rMatrix3d id;
+id.identity();
+plot_3d_surf(id,id,supercell,dir_eci(s)(t)(ss)(tt));
+cerr << s << " " << t << " " << ss << " " << tt << " " << "eci" << endl;
+*/
+        }
+      }
+    }
+  }
+}
+
+void KSpaceMultiMonteCarlo::extension_calc_from_scratch(void) {
+//cerr << "b_total=" << E_ref+cur_energy+cur_recip_E+mu*cur_conc << endl;
+  Array<Real> diffx;
+  diff(&diffx,get_cur_concentration(),ref_x);
+  if (max_norm(diffx)>threshold_dx) {
+    set_k_space_eci();
+  }
+  fft_time=clock();
+  flipped_spins.delete_all();
+  psave_spins=NULL;
+  flip_time=0;
+  SPIN_TYPE *spin_corner=spin+((margin(0)*total_box(1) + margin(1))*total_box(2) + margin(2))*nsite;
+  MultiDimIterator<iVector3d> cell(supercell);
+  for ( ; cell; cell++) {
+    iVector3d &rcell=(iVector3d &)cell;
+    int offset=((rcell(0)*total_box(1) + rcell(1))*total_box(2) + rcell(2))*nsite;
+    //int i=(rcell(0)*supercell(1) + rcell(1))*supercell(2) + rcell(2); //permbug
+    int i=(rcell(2)*supercell(1) + rcell(1))*supercell(0) + rcell(0);
+    for (int s=0; s<nsite; s++) {
+      ft_spin(s)(0)(i)=Complex(1.,0.);
+      for (int ss=1; ss<ft_spin(s).get_size(); ss++) {
+        ft_spin(s)(ss)(i)=Complex(corrfunc(nb_spin_val[s]-2)(ss-1)(spin_corner[offset+s]),0.);
+      }
+    }
+  }
+//Array<Array<Array<Complex> > > savesp(ft_spin);
+  for (int s=0; s<nsite; s++) {
+    for (int ss=0; ss<ft_spin(s).get_size(); ss++) {
+      fftnd(ft_spin(s)(ss).get_buf(),3,supercell.get_buf(),1);
+//rMatrix3d id;
+//id.identity();
+//plot_3d_surf(id,id,supercell,ft_spin(s)(ss));
+// cerr << "p" << endl;
+    }
+  }
+  cur_recip_E=0.;
+  for (int i=0; i<size; i++) {
+    for (int s=0; s<nsite; s++) {
+      for (int ss=0; ss<nb_spin_val[s]; ss++) {
+        convol(s)(ss)(i)=0.;
+        for (int t=0; t<nsite; t++) {
+	  for (int tt=0; tt<nb_spin_val[t]; tt++) {
+	      if (t<=s) {
+		  convol(s)(ss)(i)+=ft_eci(s)(t)(ss)(tt)(i)*ft_spin(t)(tt)(i);
+	      }
+	      else {
+		  convol(s)(ss)(i)+=conj(ft_eci(t)(s)(tt)(ss)(i))*ft_spin(t)(tt)(i);
+	      }
+          }
+        }
+      }
+    }
+  }
+  for (int i=0; i<size; i++) {
+    for (int s=0; s<nsite; s++) {
+      for (int ss=0; ss<ft_spin(s).get_size(); ss++) {
+	cur_recip_E+=real(conj(ft_spin(s)(ss)(i))*convol(s)(ss)(i));
+//if (fabs(cur_recip_E)>0.) {
+//cerr << cur_recip_E << endl;
+//}
+      }
+    }
+  }
+//cerr << "end" << endl;
+  for (int s=0; s<nsite; s++) {
+    for (int ss=0; ss<convol(s).get_size(); ss++) {
+      fftnd(convol(s)(ss).get_buf(),3,supercell.get_buf(),-1);
+    }
+  }
+/*
+  Real debE=0.;
+  for (int s=0; s<nsite; s++) {
+    for (int ss=0; ss<convol(s).get_size(); ss++) {
+	for (int i=0; i<size; i++) {
+	    debE+=real(convol(s)(ss)(i)*savesp(s)(ss)(i));
+	}
+    }
+  }
+  cerr << "debcE=" << debE/rspin_size << endl;
+
+  {
+      Real debE=0.;
+      MultiDimIterator<iVector3d> cella(supercell);
+      for ( ; cella; cella++) {
+	  MultiDimIterator<iVector3d> cellb(supercell);
+	  for ( ; cellb; cellb++) {
+	      iVector3d &rcella=(iVector3d &)cella;
+	      iVector3d &rcellb=(iVector3d &)cellb;
+	      iVector3d dr=-(cellb-cella);
+	      for (int j=0; j<3; j++) {
+		  dr(j)=(dr(j)+supercell(j)) % supercell(j);
+	      }
+	      int offseta=((rcella(2)*supercell(1) + rcella(1))*supercell(0) + rcella(0));
+	      int offsetb=((rcellb(2)*supercell(1) + rcellb(1))*supercell(0) + rcellb(0));
+	      int offsetd=((dr(2)*supercell(1) + dr(1))*supercell(0) + dr(0));
+	      int offsetp=((((supercell(2)-dr(2))%supercell(2))*supercell(1) + ((supercell(1)-dr(1))%supercell(1)))*supercell(0) + ((supercell(0)-dr(0))%supercell(0)));
+	      for (int s=0; s<nsite; s++) {
+		  for (int t=0; t<nsite; t++) {
+		      for (int ss=0; ss<nb_spin_val[s]; ss++) {
+			  for (int tt=0; tt<nb_spin_val[t]; tt++) {
+			      if (t<=s) {
+				  debE+=real(dir_eci(s)(t)(ss)(tt)(offsetd)*savesp(s)(ss)(offseta)*savesp(t)(tt)(offsetb));
+			      } else {
+				  debE+=real(dir_eci(t)(s)(tt)(ss)(offsetp)*savesp(s)(ss)(offseta)*savesp(t)(tt)(offsetb));
+			      }
+			  }
+		      }
+		  }
+	      }
+	  }
+      }
+      cerr << "debE=" << debE/rspin_size << endl;
+  }
+*/
+
+  cur_recip_E/=(rsize*rspin_size);
+cerr << "rE=" << cur_recip_E << endl;
+  fft_time=clock()-fft_time;
+}
+
+void KSpaceMultiMonteCarlo::extension_save_state(void) {
+  LinkedListIterator<FlippedSpin> tmp(flipped_spins);
+  psave_spins=(FlippedSpin *)tmp;
+  save_recip_E=cur_recip_E;
+//cerr << "save" << flipped_spins.get_size() << endl;
+}
+
+void KSpaceMultiMonteCarlo::extension_forget_state(void) {
+  psave_spins=NULL;
+  int nbflip=flipped_spins.get_size();
+  Array<Real> diffx;
+  diff(&diffx,get_cur_concentration(),ref_x);
+//cerr << "forget" << endl;
+  if (max_norm(diffx)>threshold_dx) {
+    extension_calc_from_scratch();
+  } else {
+    if (flip_time>0) {
+//cerr << "time: " << nbflip << " " << flip_time << " " << 2*fft_time/flip_time << endl;
+      if (nbflip > 2*fft_time/flip_time) {
+//cerr << "before= " << extension_get_energy() << endl;
+	  extension_calc_from_scratch();
+//cerr << "after=  " << extension_get_energy() << endl;
+      }
+    }
+  }
+}
+
+void KSpaceMultiMonteCarlo::extension_update_spin_flip(int *cell, int incell, int oldspin, int newspin) {
+
+  flip_time=clock();
+  int dr[3];
+  int mdr[3];
+  int *psupercell=supercell.get_buf();
+
+  Array<Real> rspinchange(nb_spin_val[incell]);
+  rspinchange(0)=0.;
+  for (int ss=1; ss<rspinchange.get_size(); ss++) {
+    rspinchange(ss)=corrfunc(rspinchange.get_size()-2)(ss-1)(newspin)-corrfunc(rspinchange.get_size()-2)(ss-1)(oldspin);
+  }
+
+
+  Real dE=0.;
+  for (int ss=1; ss<nb_spin_val[incell]; ss++) {
+    for (int tt=1; tt<nb_spin_val[incell]; tt++) {
+      dE+=real(dir_eci(incell)(incell)(ss)(tt)(0)*rspinchange(ss)*rspinchange(tt));
+    }
+  }
+
+//dE=0.;
+
+  //int offset=((cell[0]*psupercell[1] + cell[1])*psupercell[2] + cell[2]); //permbug
+  int offset=((cell[2]*psupercell[1] + cell[1])*psupercell[0] + cell[0]);
+
+  for (int ss=1; ss<rspinchange.get_size(); ss++) {
+    dE+=2.*real(convol(incell)(ss)(offset)*rspinchange(ss));
+  }
+
+  LinkedListIterator<FlippedSpin> i(flipped_spins);
+  for (; i; i++) {
+    for (int j=0; j<3; j++) {
+      dr[j] =(cell[j]-(i->cell[j])+psupercell[j]) % psupercell[j];
+      mdr[j]=(i->cell[j]-cell[j]+psupercell[j]) % psupercell[j];
+    }
+    //int offsetdr=((dr[0]*psupercell[1] + dr[1])*psupercell[2] + dr[2]); //permbug
+    int offsetdr =((dr[2]*psupercell[1] + dr[1])*psupercell[0] + dr[0]);
+    int offsetmdr=((mdr[2]*psupercell[1] + mdr[1])*psupercell[0] + mdr[0]);
+    for (int ss=1; ss<nb_spin_val[incell]; ss++) {
+      for (int tt=1; tt<nb_spin_val[i->incell]; tt++) {
+        if (incell>=i->incell) {
+          dE+=2.*real(dir_eci(incell)(i->incell)(ss)(tt)(offsetdr)*rspinchange(ss)*i->dspin(tt));
+        } else {
+          dE+=2.*real(dir_eci(i->incell)(incell)(tt)(ss)(offsetmdr)*rspinchange(ss)*i->dspin(tt));
+	}
+      }
+    }
+  }
+  cur_recip_E+=dE/(rspin_size);
+
+/*
+ cerr << "Eafterflip=" << cur_recip_E << endl;
+ int ck=0;
+ if (ck==1) {
+     extension_calc_from_scratch();
+     cerr << cur_recip_E << endl;
+ }
+*/
+  flipped_spins.push_front(new FlippedSpin(cell,incell,rspinchange));
+  flip_time=clock()-flip_time;
+}
+
+void KSpaceMultiMonteCarlo::extension_undo_spin_flip(void) {
+  LinkedListIterator<FlippedSpin> flip(flipped_spins);
+  while ((FlippedSpin *)flip != psave_spins) {
+    delete flipped_spins.detach(flip);
+  }
+  cur_recip_E=save_recip_E;
+  psave_spins=NULL;
+//cerr << "undo" << flipped_spins.get_size() << endl;
+}
+
+KSpaceMultiMonteCarlo::~KSpaceMultiMonteCarlo() {
+  // free all dynamically allocated memory;
+}
diff --git a/src/pmmclib.hh b/src/pmmclib.hh
new file mode 100644
index 0000000..f6ef2ef
--- /dev/null
+++ b/src/pmmclib.hh
@@ -0,0 +1,215 @@
+#ifndef _MCLIB_H_
+#define _MCLIB_H_
+
+#include <fstream.h>
+#include <time.h>
+#include "clus_str.h"
+#include "linalg.h"
+#include "equil.h"
+#include "kmeci.h"
+
+#define SPIN_TYPE signed char
+
+class FlipInfo {
+ public:
+  iVector3d cell;
+  int incell;
+  int spin;
+  FlipInfo(void): cell() {}
+};
+
+class MultiMonteCarloState {
+ public:
+  Real cur_energy;
+  Real cur_disorder_param;
+  Array<Real> cur_rho;
+  LinkedList<FlipInfo> saved_spins;
+ public:
+  MultiMonteCarloState(void): cur_rho(), saved_spins() {cur_energy=0; cur_disorder_param=0;}
+};
+
+class MultiMonteCarlo {
+ protected:
+  Structure lattice;
+  Array<Array<int> > site_type_list;
+  iVector3d supercell;
+  iVector3d margin;
+  iVector3d total_box;
+  SPIN_TYPE *spin;
+  SPIN_TYPE *spin_orig;
+  Real rspin_size;
+  int site_in_cell;
+  int active_site_in_cell;
+  int *which_site;
+  int *nb_spin_val;
+  int total_clusters;
+  int *nb_clusters;
+  //  int *nb_x_clusters;
+  int **cluster_size;
+  Real *rcluster_mult_per_atom;
+  int ***site_offset;
+  Real ****spin_val_clus;
+  Real **eci;
+  int **which_cluster;
+  Real E_ref;
+  int which_is_empty;
+  int nb_point;
+  int *which_is_point;
+  Real *point_mult;
+  Real cur_energy;
+  Array<Real> cur_rho;
+  Real *pcur_rho;
+  Real *new_rho;
+  Real cur_disorder_param;
+  Array<Real> cur_conc;
+
+  Real T;
+  Array<Real> mu;
+  Real *pmu;
+
+  Array<Array<Array<Real> > > corrfunc;
+
+  Array<Array<int> > allowed_flip_site;
+  Array<Array<int> > allowed_flip_before;
+  Array<Array<Array<int> > > allowed_flip_after;
+  iVector3d flip_span;
+
+#ifdef ATAT_MPI
+  iVector3d parbox_subdiv;
+  int parbox_step;
+  Array<Array<iVector3d> > parbox_org;
+  Array<Array<iVector3d> > parbox_size;
+#endif
+
+ protected:
+  void calc_delta_point_corr(Array<Real> *pcorr, int site, int type);
+  void calc_delta_point_corr(Array<Real> *pcorr, const Array<int> &sites,const Array<int> &types);
+ public:
+  void find_all_allowed_flips(const Array2d<Real> &corr_constraints, const iVector3d &_flip_span);
+  int force_spin_flip(int *cell, int incell, int newspin);
+  void save_state(MultiMonteCarloState *pstate);
+  void save_spin(MultiMonteCarloState *pstate, int *cell, int incell);
+  void restore_state(const MultiMonteCarloState &state);
+  int access(int *cell, int incell);
+  void multi_spin_flip(void);
+ public:
+  void calc_from_scratch(void);
+  void spin_flip(void);
+  void run(int mc_passes, int mode);
+  MultiMonteCarlo(const Structure &_lattice, const Array<Array<int> > &_site_type_list, const iVector3d &_supercell, 
+		const SpaceGroup &space_group, const LinkedList<MultiCluster> &cluster_list, 
+		const Array<Array<Array<Real> > > &_corrfunc);
+  ~MultiMonteCarlo(void);
+  void set_eci(const Array<Real> &eci);
+  void init_random(const Array<Array<Real> > &conc);
+  void init_structure(const Structure &str);
+  //  void set_concentration(Real concentration);
+  void set_T_mu(Real _T, const Array<Real> &_mu);
+  void view(const Array<Arrayint> &labellookup, const Array<AutoString> &atom_label, ofstream &file, const rMatrix3d &axes);
+
+  const Array<Real> & get_cur_corr(void) const {
+    return cur_rho;
+  }
+  Real get_cur_energy(void) {
+    return E_ref+cur_energy+extension_get_energy();
+  }
+  const Array<Real> & get_cur_concentration(void);
+  Real get_cur_disorder_param(void) const {
+    return cur_disorder_param;
+  }
+  int get_total_clusters(void) const {
+    return total_clusters;
+  }
+  void get_cluster_mult(Array<Real> *mult) const {
+    mult->resize(total_clusters);
+    for (int i=0; i<total_clusters; i++) {(*mult)(i)=rcluster_mult_per_atom[i];}
+  }
+  Real get_T(void) const {return T;}
+  const Array<Real> &get_mu(void) const {return mu;}
+  const iVector3d & get_cell_size() const {
+    return supercell;
+  }
+  void get_thermo_data(Array<Real> *pdata);
+#ifdef ATAT_MPI
+  void set_parallel(const iVector3d &_parbox_subdiv, int _parbox_step) {
+    parbox_subdiv=_parbox_subdiv;
+    parbox_step=_parbox_step;
+    iVector3d region_size=supercell;
+    for (int i=0; i<3; i++) {
+      region_size(i)/=parbox_subdiv(i);
+    }
+    parbox_org.resize(16);
+    parbox_size.resize(16);
+    int pass=0;
+    for (int halfshift=0; halfshift<2; halfshift++) {
+      MultiDimIterator<iVector3d> subbox(iVector3d(2,2,2));
+      for (; subbox; subbox++) {
+	parbox_org(pass).resize(parbox_subdiv);
+	iVector3d vsubbox=subbox;
+	for (int i=0; i<3; i++) {
+	  vsubbox(i);
+	}
+	pass++;
+      }
+    }
+  }
+#endif
+ protected:
+  virtual void extension_calc_from_scratch(void) {}
+  virtual void extension_save_state(void) {}
+  virtual void extension_forget_state(void) {}
+  virtual void extension_update_spin_flip(int *cell, int incell, int oldspin, int newspin) {}
+  virtual void extension_undo_spin_flip(void) {}
+  virtual Real extension_get_energy(void) {return 0;}
+};
+
+
+void run_mc(GenericAccumulator *accum, MultiMonteCarlo *pmc, int mode);
+
+class FlippedSpin {
+ public:
+  FlippedSpin(int *_cell, int _incell, const Array<Real> &_dspin) {
+	for (int i=0; i<3; i++) {cell[i]=_cell[i];}
+	incell=_incell; dspin=_dspin;
+  }
+  int cell[3];
+  int incell;
+  Array<Real> dspin;
+};
+
+class KSpaceMultiMonteCarlo: public MultiMonteCarlo {
+ protected:
+  int nsite;
+  int size;
+  Real rsize;
+  Array<Array<Array<Complex> > > ft_spin;
+  Array<Array<Array<Array<Array<Complex> > > > > ft_eci;
+  Array<Array<Array<Array<Array<Complex> > > > > dir_eci;
+  Array<Array<Array<Complex> > > convol;
+  KSpaceECI *p_kspace_eci;
+  Real cur_recip_E;
+  clock_t fft_time;
+  clock_t flip_time;
+  Array<Real> ref_x;
+  Real threshold_dx;
+
+  LinkedList<FlippedSpin> flipped_spins;
+  FlippedSpin *psave_spins;
+  Real save_recip_E;
+
+ public:  
+  KSpaceMultiMonteCarlo(const Structure &_lattice, const Array<Array<int> > &_site_type_list, const iVector3d &_supercell,
+		const SpaceGroup &space_group, const LinkedList<MultiCluster> &cluster_list,
+		const Array<Array<Array<Real> > > &_corrfunc, KSpaceECI *_p_kspace_eci);
+  ~KSpaceMultiMonteCarlo();
+ protected:
+  void set_k_space_eci(void);
+  void extension_calc_from_scratch(void);
+  void extension_save_state(void);
+  void extension_forget_state(void);
+  void extension_update_spin_flip(int *cell, int incell, int oldspin, int newspin);
+  void extension_undo_spin_flip(void);
+  Real extension_get_energy(void) {return cur_recip_E;}
+};
+
+#endif
diff --git a/src/predcs.c++ b/src/predcs.c++
new file mode 100644
index 0000000..91c57b5
--- /dev/null
+++ b/src/predcs.c++
@@ -0,0 +1,10 @@
+#include "predrs.h"
+
+#define STATICCSCOEF static
+
+#include "kspacecs.cc"
+
+SpecificPlugIn<EnergyPredictor, RSPredictor<CS_KSpaceECI> > CSPredictorRegister("cs"); // register plug-in under name "cs";
+
+// static storage space of parameters;
+CS_KSpaceECI RSPredictor<CS_KSpaceECI>::kspace_eci_object=CS_KSpaceECI();     // object returning kspace eci;
diff --git a/src/predcshelp.hlp b/src/predcshelp.hlp
new file mode 100644
index 0000000..7895c06
--- /dev/null
+++ b/src/predcshelp.hlp
@@ -0,0 +1,136 @@
+This code fits a reciprocal-space cluster expansion of the constituent strain
+energy for binary systems with cubic symmetry.
+
+USAGE:
+
+csfit needs, as an input, 4 files. 
+
+1) A lat.in file defining the geometry of the lattice (same format as maps).
+2) Two str_relax.out residing in given directories (-pa and -pb options, or, by 
+   default 0/ and 1/ ) and providing the relaxed geometry of the two pure
+   end members for the system.
+3) A dir.in file listing the directions along which to compute epitaxial
+   deformation energy in order to fit the expansion.
+   Directions are specified as miller indices in the coordinate system
+   defined in lat.in .
+   Each index must be separated by a space and
+   each direction must be on a separate line.
+
+The code then generates subdirectories (in 0/ and 1/ or any other directory
+you specify) with deformed structures whose energy will be used to fit the
+expansion. The -np and -nl options let you control the number of structures
+generated: -np provides the number of intermediate epitaxial strain
+(perpendicular to specified directions) considered between the lattice parameters
+of the 2 pure elements while -nl provides the number of different values of
+strain along the directions specified. The range of strains spanned is
+given by the -ml option (+/- that value, 0 strain being the strain that
+keeps volume constant). The -ns option controls the numerical energy
+minimization (it is the number of mesh points used in the search for a
+minimum) and has no effect of the number of generated structures.
+
+All default values are very reasonable. You may want to increase -ml and
+-nl for systems with a large size mismatch.
+
+The files generated are compatible with the 'pollmach'
+automatic job control utility. If you use vasp, you would
+typically type
+  csfit -d &
+  pollmach runstruct_vasp -w csvasp.wrap &
+
+where the csvasp.wrap contains the parameters needed for a vasp run
+that does not relax the structure geometry (see atat/examples directory).
+
+WARNING: you are free to rerun csfit many times, adding new lines in dir.in
+but you CANNOT rerun it with different -ml -np -nl settings without first
+deleting the subdirectories generated.
+
+The csfit programs waits until all calculations are done and then fits
+the expansion and writes the results to the cs.in file.
+The cs.log contains the constituent strain as a function of concentration (rows)
+for long period superlattices along the specified directions (columns).
+
+You can use the resulting expansion in maps by using the -p=cs option
+and in emc2 or phb by using the -ks=cs option.
+
+CONVENTIONS:
+
+We expand the concentration-dependent reciprocal space ECI associated with
+constituent strain as:
+
+  J_{CS}(x,k) = sum_{l=0,2,4,... } a_{l}(x) K_{l}(k)
+
+where |K_{l}(k)|^2 is normalized to integrate to one over the unit spherical
+shell |k|=1.
+By combining Equations (12) and  (19) in V. Ozolins, C. Wolverton, and A. Zunger,
+Phys. Rev. B, 57, 6427 (1998), we see that the coefficients a_{l}(x) are
+related to the c_{l}(x) coefficients defined in this paper through:
+
+  a_{l}(x)=c_{l}(x)/(4x(1-x))
+
+The configuration-dependent constituent strain energy is given by
+
+ Delta E_{CS}(sigma) = sum_{k} Delta J_{CS}(x,k) |S(sigma,k)|^2 exp(-|k|^2/k_c^2)
+
+(see Equation (22) in C. Wolverton, V. Ozolins, A. Zunger, J. Phys: Condems. Matter, 12, 2749 (2000)).
+
+The S(sigma,k) is computed according to the following convention:
+
+  S(sigma,k)=sum_{j in unit cell of structure} S_j exp(i 2 pi k . R_j) *
+     * (number of atom in unit cell of parent lattice)/
+       (number of atom in unit cell of structure)
+
+Delta E_{CS}(sigma) is thus given per unit cell of the parent lattice.
+
+1/kc is given in the same unit of length as in the lat.in file (for instance, Angstroms).
+
+The ouput file cs.in contains:
+
+[1/k_c, set to 0 to turn off 'attenuation']
+[Number of kubic harmonic to use, e.g. 2 to use K_0 and K_4]
+[Number n of mesh point in concentration grid, including x=0 and x=1]
+
+a_{0}(0)
+a_{0}(1/(n-1))
+a_{0}(2/(n-1))
+.
+.
+.
+a_{0}(1)
+
+a_{4}(0)
+a_{4}(1/(n-1))
+a_{4}(2/(n-1))
+.
+.
+.
+a_{4}(1)
+
+a_{6}(0)
+a_{6}(1/(n-1))
+a_{6}(2/(n-1))
+.
+.
+.
+a_{6}(1)
+
+etc.
+
+
+Additional output files
+
+cs.log
+
+Contains the constituent strain energy (cse) of superstructures along
+the specified directions as a function of concentration.
+Format:
+[concentration] [cse along direction 1 of dir.in] [cse along direction 2 of dir.in] etc.
+repeat for each concentration
+
+csdebug.out
+
+Contains the raw energies for each calculation.
+The outer loop is on the directions of the dir.in file.
+The middle loop is on the element (which pure end member).
+The inner loop is on the stretching perpendicular to the k-vector.
+Each line contains the energy for various amount of stretching along the
+direction parallel to the k-vector.
diff --git a/src/predes.c++ b/src/predes.c++
new file mode 100644
index 0000000..9cf31c7
--- /dev/null
+++ b/src/predes.c++
@@ -0,0 +1,131 @@
+#include "mrefine.h"
+#include "getvalue.h"
+#include "parse.h"
+#include "phonlib.h"
+#include <fstream.h>
+
+Real calc_ewald(const rMatrix3d &cell, const Array<rVector3d> &atom_pos, const Array<Real> &charges, Real eta=-1.0, Real prec=1e-25) {
+    rMatrix3d rcell=2.*M_PI*!(~cell);
+    LatticePointIterator lat(cell,1);
+    Real rmin=norm((rVector3d)lat);
+    LatticePointIterator rlat(rcell,1);
+    Real kmin=norm((rVector3d)rlat);
+    Real omega=fabs(det(cell));
+    if (eta<0) {
+      eta=sqrt(0.5*(kmin/rmin)*sqrt(log(prec)/log((prec*omega)/(4*M_PI))));
+      //      cerr << eta << endl;
+    }
+    Real E=0.;
+    for (int i=0; i<atom_pos.get_size(); i++) {
+	for (int j=0; j<=i; j++) {
+	    Real qq=charges(i)*charges(j);
+	    Real doublecount=(j==i ? 0.5 : 1.);
+	    rVector3d dr=atom_pos(i)-atom_pos(j);
+	    lat.init(cell,(j==i));
+	    Real maxr=sqrt(-log(prec))/eta+norm(dr);
+	    int nt=0;
+	    while (1) {
+		Real r=norm((rVector3d)lat+dr);
+		if (r>maxr) break;
+		E+=qq*doublecount*erfc(eta*r)/r;
+		lat++;
+		nt++;
+	    }
+	    //cerr << "nReal=" << nt << endl;
+	    rlat.init(rcell,1);
+	    Real maxk2=4.*sqr(eta)*(-log(omega*prec/(4.*M_PI)));
+	    nt=0;
+	    while (1) {
+		rVector3d k=(rVector3d)rlat;
+		Real k2=norm2(k);
+		if (k2>maxk2) break;
+		E+=qq*cos(k*dr)*doublecount*exp(-k2/(4.*sqr(eta)))*4.*M_PI/omega/k2;
+		rlat++;
+		nt++;
+	    }
+	    //cerr << "nReciprocal=" << nt << endl;
+	    E-=doublecount*qq*M_PI/sqr(eta)/omega;
+	    if (i==j) {
+		E-=qq*eta/sqrt(M_PI);
+	    }
+	}
+    }
+    return E*14.39964886; // Coulomb constant in eV*A/e^2;
+}
+
+class ElectroStaticPredictor: public EnergyPredictor {
+  static Structure lattice;                            // the parent lattice;
+  static Array<Arrayint> site_type_list;
+  static Array<Real> species_charges;
+  static Real scrn;
+
+  int done;
+  Real es_energy;
+ public:
+  // Constructor: don't touch;
+  ElectroStaticPredictor(void);
+
+  // init static members of class;
+  void static_init(const ClusterExpansion &ce);
+
+  // calculate electrostatic energy for structure str;
+  Real get_energy(const StructureInfo &str);
+};
+
+Structure ElectroStaticPredictor::lattice;
+Array<Arrayint> ElectroStaticPredictor::site_type_list;
+Array<Real> ElectroStaticPredictor::species_charges;
+Real ElectroStaticPredictor::scrn;
+
+ElectroStaticPredictor::ElectroStaticPredictor(void) {done=0; es_energy=0.;}
+
+void ElectroStaticPredictor::static_init(const ClusterExpansion &ce) {
+  ElectroStaticPredictor::lattice=ce.get_lattice();
+  ElectroStaticPredictor::site_type_list=ce.get_site_type_list();
+  ElectroStaticPredictor::scrn=1.;
+  ElectroStaticPredictor::species_charges.resize(ce.get_atom_label().get_size());
+  {
+    ifstream file("es.in");
+    if (!file) ERRORQUIT("Unable to open es.in file.");
+    while (!file.eof()) {
+      AutoString specie;
+      skip_delim(file," \t=\n");
+      get_string(&specie,file," \t=");
+      skip_delim(file," \t=");
+      if (file.eof()) break;
+      if (specie==AutoString("scrn")) {
+	  file >> ElectroStaticPredictor::scrn;
+	} else {
+	  int wspecie=index_in_array(ce.get_atom_label(),specie);
+        if (wspecie==-1) ERRORQUIT("Unknown specie in electrostatic predictor.");
+        file >> ElectroStaticPredictor::species_charges(wspecie);
+      }
+    }
+  }
+}
+
+Real ElectroStaticPredictor::get_energy(const StructureInfo &str) {
+  if (!done) {
+    rMatrix3d icell=!(lattice.cell);
+    Array<Real> charges(str.atom_pos.get_size());
+    Real total_charge=0.;
+    int num_positive=0;
+    int num_negative=0;
+    for (int i=0; i<str.atom_pos.get_size(); i++) {
+      int inlat=which_atom(lattice.atom_pos,str.atom_pos(i),icell);
+      charges(i)=ElectroStaticPredictor::species_charges(ElectroStaticPredictor::site_type_list(ElectroStaticPredictor::lattice.atom_type(inlat))(str.atom_type(i)));
+      total_charge+=charges(i);
+      if (charges(i)>0) {num_positive++;}
+      if (charges(i)<0) {num_negative++;}
+    }
+    Real d_charge=(total_charge==0. ? 0. : total_charge/(Real)(total_charge>0. ? num_positive : num_negative));
+    for (int i=0; i<str.atom_pos.get_size(); i++) {
+      if (sgn(charges(i))==sgn(total_charge)) {charges(i)-=d_charge;}
+    }
+    es_energy=calc_ewald(str.cell,str.atom_pos,charges)*(Real)(lattice.atom_pos.get_size())/(Real)(str.atom_pos.get_size());
+    done=1;
+  }
+  return ElectroStaticPredictor::scrn*es_energy;
+}
+
+SpecificPlugIn<EnergyPredictor, ElectroStaticPredictor> ElectroStaticPredictorRegister("es"); // register plug-in under name "es";
diff --git a/src/predrs.c++ b/src/predrs.c++
new file mode 100644
index 0000000..542bd40
--- /dev/null
+++ b/src/predrs.c++
@@ -0,0 +1,85 @@
+#include "predrs.h"
+
+RSPredictorBase::RSPredictorBase(void): EnergyPredictor() {
+  done=0;
+}
+
+// init static members of class (those shared among all objects of type RSPredictor;
+void RSPredictorBase::static_init(const ClusterExpansion &ce) {
+  // copy parent lattice from the cluster expansion object (excluding spectator atoms);
+  lattice=ce.get_lattice_only();
+  // set atom_type(i) to the number of possible species that can sit at site i (1 or 2);
+  for (int i=0; i<lattice.atom_type.get_size(); i++) {
+    lattice.atom_type(i)=ce.get_site_type_list()(lattice.atom_type(i)).get_size();
+  }
+  get_kspace_eci_object()->static_init(lattice);
+}
+
+// calculate constituent strain energy for structure str;
+Real RSPredictorBase::get_energy(const StructureInfo &str) {
+  if (!done) {
+    LinkedList<rVector3d> kpts_list; // will contain a growing list of kpoints;
+    // calc all lattices needed: ~=transpose, !=inverse;
+    rMatrix3d rec_lat=~(!lattice.cell); // reciprocal lattice of parent lattice;
+    rMatrix3d i_rec_lat=!rec_lat;       // inverse matrix of reciprocal of parent lattice;
+    rMatrix3d i_lat=!lattice.cell;      // inverse of parent lattice;
+    rMatrix3d rec_lat_str=~(!str.cell); // reciprocal lattice of unit cell of the structure;
+    int ik=0; // include the gamma point;
+    // int ik=1; // exclude the gamma point;
+    LatticePointIterator k(rec_lat_str,ik); // k will scan all superlattice points of rec_lat_str;
+    vol=(int)rint(det(rec_lat)/det(rec_lat_str)); // volume in multiple of unit cell of parent lattice;
+    // find all (vol-1) k-points closest to the origin that are not equivalent by a translation (i.e. the 1st Brillouin zone);
+    while (ik<vol) {
+      LinkedListIterator<rVector3d> old_k(kpts_list); // scan all previously chosen k-points;
+      for (; old_k; old_k++) {                        // in this loop;
+	if (equivalent_mod_cell(*old_k,rVector3d(k),i_rec_lat)) break; // if we already have that k-point exit loop;
+      }
+      if (!old_k) { // if we don;t already have that k-point, store it;
+	kpts_list << new rVector3d(k);
+	ik++;
+      }
+      k++; // go to next k-point;
+    }
+    LinkedList_to_Array(&kpts,kpts_list); // convert the list of k-point into an array of k-points;
+    // cerr << "k=" << kpts << endl;
+    // compute structure factors;
+    str_fact.resize(kpts.get_size());
+    for (int i=0; i<kpts.get_size(); i++) { // loop over k-points;
+      str_fact(i).resize(lattice.atom_pos.get_size());
+      zero_array(&(str_fact(i)));
+      for (int j=0; j<str.atom_pos.get_size(); j++) { // loop over atoms in unit cell of structure;
+	int w_atom=which_atom(lattice.atom_pos,str.atom_pos(j),i_lat); // find index of atom within unit cell of lattice;
+	if (w_atom!=-1) { // skip spectator atoms;
+	  Real sigma=(str.atom_type(j)==1 ? 1. : -1.);
+	  Real phase=2.*M_PI*kpts(i)*str.atom_pos(j); // convention: atom position (and not cell corner) determines phase shift;
+	  str_fact(i)(w_atom)+=sigma*Complex(cos(phase),sin(phase));
+	}
+      }
+      for (int w_atom=0; w_atom<lattice.atom_pos.get_size(); w_atom++) {
+	str_fact(i)(w_atom)/=((Real)vol); // normalize so that structure factor is independent of cell size;
+      }
+    }
+    // calc concentration;
+    conc=0.;
+    for (int j=0; j<str.atom_pos.get_size(); j++) {
+      if (which_atom(lattice.atom_pos,str.atom_pos(j),i_lat)!=-1) {  // skip spectator atoms;
+	conc+=(str.atom_type(j)==1 ? 1. : 0.);
+      }
+    }
+    conc/=(Real)vol;
+    done=1; // we won't need to do this again;
+  }
+  // compute energy;
+  Real e=0.;
+  for (int i=0; i<kpts.get_size(); i++) { // loop over k-points;
+    Array2d<Complex> keci;
+    get_kspace_eci_object()->get_k_space_eci(&keci,kpts(i),conc);
+    e+=quadratic_form(keci,str_fact(i));
+  }
+  return e;
+}
+
+Structure RSPredictorBase::lattice;           // the parent lattice;
+
+GenericPlugIn<KSpaceECI> *GenericPlugIn<KSpaceECI>::list=NULL;   // plugin list for kspace eci objects;
+
diff --git a/src/predrs.hh b/src/predrs.hh
new file mode 100644
index 0000000..e1f1538
--- /dev/null
+++ b/src/predrs.hh
@@ -0,0 +1,32 @@
+#include "refine.h"
+#include "keci.h"
+#include "linalg.h"
+
+class RSPredictorBase: public EnergyPredictor {
+  static Structure lattice;                            // the parent lattice;
+  virtual KSpaceECI *get_kspace_eci_object(void) {return NULL;}    // return pointer object returning kspace eci;
+
+  Array<rVector3d> kpts; // k-point list;
+  Array<Array<Complex> > str_fact; // structure factors;
+  Real conc; // concentration between 0 and 1;
+  int vol; // in multiple of parent lattice unit cell volume;
+  int done; // flag: done with finding k-points;
+  
+ public:
+  // Constructor: don't touch;
+  RSPredictorBase(void);
+
+  // init static members of class (those shared among all objects of type RSPredictor;
+  void static_init(const ClusterExpansion &ce);
+
+  // calculate constituent strain energy for structure str;
+  Real get_energy(const StructureInfo &str);
+};
+
+template<class T>
+class RSPredictor: public RSPredictorBase {
+  static T kspace_eci_object;
+  KSpaceECI *get_kspace_eci_object(void) {return &kspace_eci_object;}
+ public:
+  RSPredictor(void): RSPredictorBase() {}
+};
diff --git a/src/predskel.c++ b/src/predskel.c++
new file mode 100644
index 0000000..e1914b5
--- /dev/null
+++ b/src/predskel.c++
@@ -0,0 +1,21 @@
+#include "refine.h"
+
+// replace MyOwn by the name of your new predictor
+// look for ?? and edit;
+
+class MyOwnPredictor: public EnergyPredictor {
+  static Real ??; 
+ public:
+  MyOwnPredictor(void): EnergyPredictor() {}
+  void static_init(const ClusterExpansion &ce) {
+    ??=??;
+  }
+  Real get_energy(const StructureInfo &str) {
+    return (??);
+  }
+};
+
+SpecificPlugIn<EnergyPredictor,MyOwnPredictor> MyOwnPredictorObject("MyOwn");
+
+static Real MyOwnPredictor::??; 
+
diff --git a/src/quvib.c++ b/src/quvib.c++
new file mode 100644
index 0000000..07884e2
--- /dev/null
+++ b/src/quvib.c++
@@ -0,0 +1,72 @@
+#include "array.h"
+#include <fstream.h>
+
+Real evolve_imag_time(int n, Real stiff, Real freq, int umesh, Real tscale) {
+  Real A=stiff/2.0;
+  Real B=freq*freq/stiff/2.0;
+  Array<Real> psi0,psi1;
+  Array<Real> org_psi(umesh);
+  Real du=2./(Real)(umesh-1);
+
+  Real u=-1.;
+  for (int i=0; i<umesh; i++, u+=du) {
+    org_psi(i)=sin((Real)n*M_PI/2 * (u+1))/sqrt(2);
+  }
+  psi1=org_psi;
+  Real dt=tscale * du*du/B;
+  int picid=1;
+  Real maxy=0;
+  for (Real t=0.; t<=1.; t+=dt) {
+    Real u=-1.+du;
+    psi0=psi1;
+    for (int i=1; i<umesh-1; i++, u+=du) {
+      psi1(i) -= ( A*u*u*psi0(i) - B*(psi0(i-1)+psi0(i+1)-2*psi0(i))/(2*du*du) ) * dt;
+    }
+    maxy=max(maxy,max(psi1));
+    {
+      ofstream debug("qbh.tmp");
+      Real u=-1.;
+      for (int i=0; i<umesh; i++, u+=du) {
+	debug << u << " " << psi1(i) << endl;
+      }
+    }
+    {
+      ofstream view("qbh.gnu");
+      view << "set term gif" << endl;
+      view << "set nokey" << endl;
+      view << "set output 'wave" << picid << ".gif'" << endl;
+      view << "plot [-1:1] [" << -maxy << ":" << maxy << "] 'qbh.tmp' w l" << endl;
+      view << "quit" << endl;
+    }
+    system("gnuplot qbh.gnu");
+    picid++;
+  }
+  Real innerprod=0.;
+  for (int i=0; i<umesh; i++, u+=du) {
+    innerprod+=psi1(i)*org_psi(i)*du;
+  }
+  return innerprod;
+}
+
+
+Real calc_quantum_part_func_boxharm(Real stiff, Real freq, Real tol, int umesh, Real tscale) {
+  Real Z=0.;
+  for (int n=1; ; n++) {
+    Real dZ=evolve_imag_time(n,stiff,freq,umesh,tscale);
+    cerr << dZ << endl;
+    Z+=dZ;
+    if (fabs(dZ)<tol) break;
+  }
+  return Z;
+}
+
+int main(void) {
+  evolve_imag_time(5,8,1,50,0.97);
+  exit(1);
+  for (Real s=1; s<=10.01 ; s+=1.0) {
+    for (Real w=1; w<=10.01; w+=1.0) {
+      cout << s << " " << w << " " << calc_quantum_part_func_boxharm(s,w,1e-3,50,0.95) << endl;
+    }
+    cout << endl;
+  }
+}
diff --git a/src/refine.c++ b/src/refine.c++
new file mode 100644
index 0000000..6d5cf71
--- /dev/null
+++ b/src/refine.c++
@@ -0,0 +1,961 @@
+#include <fstream.h>
+#include <strstream.h>
+#include "refine.h"
+#include "getvalue.h"
+
+GenericPlugIn<EnergyPredictor> *GenericPlugIn<EnergyPredictor>::list=NULL;
+GenericPlugIn<ClusterExpansionCreator> *GenericPlugIn<ClusterExpansionCreator>::list=NULL;
+SpecificPlugIn<ClusterExpansionCreator, ClusterExpansionCreator> StdClusterExpansionPlugIn("std"); // register plug-in under name "std";
+
+
+Real calc_structure_cost(const Structure &str, const rMatrix3d &cell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans, Real complexity_exp) {
+  /*
+  if (complexity_exp<0) {
+    return ((Real)(str.atom_pos.get_size())>-complexity_exp ? MAXFLOAT : 1. );
+  }
+  else {
+  */
+  return pow((Real)(str.atom_pos.get_size()),complexity_exp);
+  //}
+}
+
+ClusterExpansion::ClusterExpansion(const Structure &_parent_lattice,
+                                   const Array<Arrayint> &_site_type_list,
+                                   const Array<AutoString> &_atom_label,
+                                   const SpaceGroup &_spacegroup):
+   pclusters(), equiv_cluster(), spacegroup(_spacegroup), structures(_parent_lattice,_site_type_list,spacegroup), weight(), 
+   parent_lattice(_parent_lattice), site_type_list(_site_type_list), atom_label(_atom_label), label_list(), i_label_list() {
+     max_multiplet=4;
+     complexity_exp=3.;
+     minc_gs_ok=-MAXFLOAT;
+     maxc_gs_ok=MAXFLOAT;
+     predictor_labels="";
+     user_max_vol=32000;//largest cell possible;
+
+     // initialize lattice_only;
+     int nbsite=0;
+     for (nbsite=0; nbsite<parent_lattice.atom_pos.get_size(); nbsite++) {
+       if (site_type_list(parent_lattice.atom_type(nbsite)).get_size()==1) break;
+     }
+     lattice_only.cell=parent_lattice.cell;
+     lattice_only.atom_pos.resize(nbsite);
+     lattice_only.atom_type.resize(nbsite);
+     for (int i=0; i<lattice_only.atom_pos.get_size(); i++) {
+       lattice_only.atom_pos(i) =parent_lattice.atom_pos(i);
+       lattice_only.atom_type(i)=parent_lattice.atom_type(i);
+     }
+
+     pclusters.resize(2);
+     // initialize point clusters;
+     pclusters(0)=new ClusterBank(lattice_only.cell,lattice_only.atom_pos,1,spacegroup);
+     int npoint=pclusters(0)->get_cluster_list().get_size();
+     for (int i=0; i<npoint; i++) {
+       (*pclusters(0))++;
+     }
+
+     // initialize 1nn pair clusters;
+     radius_1nn=find_1nn_radius(lattice_only)+zero_tolerance;
+     pclusters(1)=new ClusterBank(lattice_only.cell,lattice_only.atom_pos,2,spacegroup);
+     while (pclusters(1)->get_current_length()<radius_1nn) {(*pclusters(1))++;}
+
+     // initialize equivalent clusters lists;
+     equiv_cluster.resize(2);
+     for (int i=0; i<pclusters.get_size(); i++) {
+       equiv_cluster(i)=new LinkedListArrayCluster;
+       LinkedListIterator<Cluster> c(pclusters(i)->get_cluster_list());
+       for ( ; c; c++) {
+         Array<Cluster> *parraycluster=new Array<Cluster>;
+         find_equivalent_clusters(parraycluster,*c,spacegroup.cell,spacegroup.point_op,spacegroup.trans);
+         (*equiv_cluster(i)) << parraycluster;
+       }
+     }
+     reset_cluster_choice();
+     update_correlations(StructureInfo::anystatus);
+     reset_structure();
+}
+
+ClusterExpansion::~ClusterExpansion(void) {
+  for (int i=0; i<pclusters.get_size(); i++) {
+    delete pclusters(i);
+    delete equiv_cluster(i);
+  }
+}
+
+void ClusterExpansion::update_correlations(StructureInfo *str) {
+  // set structure label, if needed;
+  if (strlen(str->label)==0) {
+    while (i_label_list && *i_label_list == cur_label) {
+      i_label_list++;
+      cur_label++;
+    }
+    label_list.add(new int(cur_label),i_label_list);
+    ostrstream tmp;
+    tmp << cur_label << '\0';
+    str->label.set(tmp.str());
+  }
+  // set structure cost, if needed;
+  if (str->cost==0) str->cost=calc_structure_cost(*str,spacegroup.cell,spacegroup.point_op,spacegroup.trans,complexity_exp);
+
+  // creates new lists for larger multiplet if needed;
+  int multiplet_to_add=pclusters.get_size() - str->correlations.get_size();
+  while (multiplet_to_add>0) {
+    str->correlations << new LinkedList<Real>();
+    multiplet_to_add--;
+  }
+
+  // loop through multiplets and add missing correlations;
+  LinkedListIterator<LinkedListReal> corr_list(str->correlations);
+  for (int clus_list=0; clus_list<pclusters.get_size(); clus_list++, corr_list++) {
+    // for each multiplet, prepare to loop through clusters;
+    LinkedListIterator<Real> corr(*corr_list);
+    LinkedListIterator<Cluster> clus(pclusters(clus_list)->get_cluster_list());
+    LinkedListIterator<ArrayCluster> equiv_clus(*equiv_cluster(clus_list));
+    int idx=0;
+    // go to the end of the corr. list;
+    while (corr) {corr++; clus++; equiv_clus++; idx++;}\
+    // and then add the missing corr.;
+    for ( ; idx<pclusters(clus_list)->get_current_index(); clus++, equiv_clus++, idx++) {
+      (*corr_list) << new Real(calc_correlation(*str,*equiv_clus,spacegroup.cell));
+    }
+  }
+
+  // create predictor objects, if needed;
+  if (str->predictor.get_size()==0) {
+    make_plug_in_list(&(str->predictor),predictor_labels);
+  }
+}
+
+void ClusterExpansion::update_correlations(StructureInfo::Status select) {
+  reset_structure();
+  // for each structure that maches the select mask, update correlations.;
+  LinkedListIterator<StructureInfo> str(structures.get_structure_list());
+  for ( ; str; str++) {
+    if (str->status & select) update_correlations(str);
+  }
+}
+
+void ClusterExpansion::init_predictors(void) {
+  LinkedList<EnergyPredictor> l;
+  make_plug_in_list(&l,predictor_labels);
+  LinkedListIterator<EnergyPredictor> i(l);
+  for (; i; i++) {
+    i->static_init(*this);
+  }
+}
+
+void ClusterExpansion::calc_point_to_concentration(Array<Real> *multiplicity, int nb_cols) {
+  // figure out the weight to give to each point corr to get the concentration;
+  LinkedListIterator<Cluster> i(pclusters(0)->get_cluster_list());
+  // figure out the weight to give to each point corr to get the concentration;
+  multiplicity->resize(nb_cols);
+  zero_array(multiplicity);
+  for (int j=1; i; i++,j++) {
+    (*multiplicity)(j)=(Real)calc_multiplicity(*i,lattice_only.cell,spacegroup.point_op,spacegroup.trans)/
+                    (Real)lattice_only.atom_pos.get_size();
+  }
+}
+
+void ClusterExpansion::calc_concentration(Array<Real> *pconcentration, const Array2d<Real> &corr_matrix) {
+  // figure out the weight to give to each point corr to get the concentration;
+  Array<Real> multiplicity;
+  calc_point_to_concentration(&multiplicity,corr_matrix.get_size()(1));
+  product(pconcentration,corr_matrix,multiplicity);
+}
+
+void ClusterExpansion::calc_regression_matrices(Array2d<Real> *pcorr_matrix, Array<Real> *penergy,
+        StructureInfo::Status select) {
+  // update all selected structures;
+  update_correlations(select);
+  // first count the number of structures selected and resize relevant arrays;
+  int nb_str=0;
+  LinkedListIterator<StructureInfo> str(structures.get_structure_list());
+  for (; str; str++) {
+    if (str->status & select) nb_str++;
+  }
+  pcorr_matrix->resize(iVector2d(nb_str,nb_clusters));
+  if (penergy) {penergy->resize(nb_str);}
+
+  // loop through structures;
+  int i_str=0;
+  str.init(structures.get_structure_list());
+  for (; str; str++) {
+    if (str->status & select) { //if structure matches mask;
+      if (penergy) {(*penergy)(i_str)=str->energy;} // copy energy;
+      // copy correlations;
+      (*pcorr_matrix)(i_str,0)=1.;
+      int i_corr=1;
+      LinkedListIterator<LinkedListReal> corr_list(str->correlations);
+      for (int clus_list=0; corr_list; corr_list++, clus_list++) {
+        LinkedListIterator<Real> corr(*corr_list);
+        for (int i=0; i<pclusters(clus_list)->get_current_index(); i++) {
+          (*pcorr_matrix)(i_str,i_corr)=*corr;
+          corr++;
+          i_corr++;
+        }
+      }
+      i_str++;
+    }
+  }
+}
+
+void ClusterExpansion::calc_predictor_energy(Array<Real> *penergy, StructureInfo::Status select) {
+  // update all selected structures;
+  update_correlations(select);
+  // first count the number of structures selected and resize relevant arrays;
+  int nb_str=0;
+  LinkedListIterator<StructureInfo> str(structures.get_structure_list());
+  for (; str; str++) {
+    if (str->status & select) nb_str++;
+  }
+  penergy->resize(nb_str);
+
+  // loop through structures;
+  int i_str=0;
+  str.init(structures.get_structure_list());
+  for (; str; str++) {
+    if (str->status & select) { //if structure matches mask;
+      (*penergy)(i_str)=0.;
+      LinkedListIterator<EnergyPredictor> ip(str->predictor); // loop through user-defined predictor;
+      for (; ip; ip++) {
+	(*penergy)(i_str)+=ip->get_energy(*str);
+      }
+      // cout << str->label << " " << (*penergy)(i_str) << endl; // trace info, if needed;
+      i_str++;
+    }
+  }
+}
+
+void ClusterExpansion::reset_cluster_choice(void) {
+  // reset all cluster generators;
+  for (int i=1; i<pclusters.get_size(); i++) {
+    pclusters(i)->reset();
+  }
+  // include minimum number of pairs (1nn);
+  while ( pclusters(1)->get_current_length()<radius_1nn ) {(*(pclusters(1)))++;}
+
+  // initialize nb of structures in fit;
+  nb_calculated_str=0;
+  LinkedListIterator<StructureInfo> str(structures.get_structure_list());
+  for (; str; str++) {
+    if (str->status==StructureInfo::calculated) nb_calculated_str++;
+  }
+  // init nb of clusters in fit;
+  nb_clusters=1+pclusters(0)->get_current_index()+pclusters(1)->get_current_index();
+  // make sure we have enough corr;
+  update_correlations(StructureInfo::calculated);
+}
+
+void ClusterExpansion::update_equivalent_clusters(void) {
+  // update the lists of clusters equivalent by a space group symmetry operation (to speed up the calculation of the correlations);
+  //  first add new multiplets if needed;
+  if (pclusters.get_size()>equiv_cluster.get_size()) {
+    Array<LinkedListArrayCluster *> tmp;
+    tmp.copy(equiv_cluster);
+    equiv_cluster.resize(pclusters.get_size());
+    int m;
+    for (m=0; m<tmp.get_size(); m++) {
+      equiv_cluster(m)=tmp(m);
+    }
+    for (; m<pclusters.get_size(); m++) {
+      equiv_cluster(m)=new LinkedListArrayCluster;
+    }
+  }
+  // now add the missing equivalent clusters;
+  for (int m=0; m<equiv_cluster.get_size(); m++) {
+    LinkedListIterator<Cluster> c(pclusters(m)->get_cluster_list());
+    LinkedListIterator<ArrayCluster> e(*equiv_cluster(m));
+    while (e) {e++; c++;} // go to the end of the list;
+    for (; c; c++) { // loop through clusters;
+      Array<ArrayrVector3d> *pequiv=new Array<Cluster>;
+      find_equivalent_clusters(pequiv,*c,spacegroup.cell,spacegroup.point_op,spacegroup.trans);
+      (*equiv_cluster(m)) << pequiv;
+    }
+  }
+}
+
+int ClusterExpansion::find_next_cluster_choice(void) {
+  // add new multiplets if needed;
+  if (pclusters(pclusters.get_size()-1)->get_current_index()>0 && pclusters.get_size()<max_multiplet) {
+    Array<ClusterBank *> tmp(pclusters);
+    pclusters.resize(tmp.get_size()+1);
+    for (int i=0; i<tmp.get_size(); i++) {
+      pclusters(i)=tmp(i);
+    }
+    pclusters(tmp.get_size())=new ClusterBank(*(pclusters(1)),tmp.get_size()+1);
+  }
+
+  // main algorithm to find next cluster choice;
+  //  A) go to the multiplet with the most points;
+  //  B) add new larger clusters which have the number of point;
+  //     (clusters of the same diameter are simultaneously added);
+  //  C) if the largest cluster is a pair, no more cluster choices exist;
+  //     exit;
+  //  D) if;
+  //      -the diameter of the added clusters is smaller or equal to;
+  //       the one of other clusters with less points;
+  //      -and the total number of clusters is less than the nb of structures;
+  //  E) then exit loop: we have found the next cluster choice;
+  //  F) otherwise, get rid of all clusters with that number of points;
+  //  G) repeat the process with a clusters having one less point;
+  int c=0;
+  // A;
+  while (c<pclusters.get_size()-1 && pclusters(c)->get_current_index()>0) {c++;}
+  // B;
+  while (1) {
+    Real cur_len=pclusters(c)->get_current_length();
+    while (pclusters(c)->get_current_length()<cur_len+zero_tolerance) {
+      (*pclusters(c))++;
+      nb_clusters++;
+    }
+    // C;
+    if (c==1) break;
+    // D;
+    if (nb_clusters < nb_calculated_str &&
+        pclusters(c)->get_previous_length() < pclusters(c-1)->get_previous_length()+zero_tolerance) break; // E;
+    // F;
+    nb_clusters-=pclusters(c)->get_current_index();
+    pclusters(c)->reset();
+    // G;
+    c--;
+  }
+
+  // update the lists of clusters equivalent under space group symmetry operation;
+  update_equivalent_clusters();
+  // make sure that the corresponding corr. have been calculated;
+  update_correlations(StructureInfo::calculated);
+  // are there any other cluster choices to try?;
+  return (nb_clusters < nb_calculated_str);
+}
+
+void ClusterExpansion::set_cluster_choice(const Array<int> &choice) {
+  // add new multiplets if needed;
+  if (pclusters.get_size()<choice.get_size()) {
+    Array<ClusterBank *> tmp(pclusters);
+    pclusters.resize(choice.get_size());
+    int m;
+    for (m=0; m<tmp.get_size(); m++) {
+      pclusters(m)=tmp(m);
+    }
+    for (; m<choice.get_size(); m++) {
+      pclusters(m)=new ClusterBank(*(pclusters(1)),m+1);
+    }
+  }
+
+  nb_clusters=1+pclusters(0)->get_current_index(); // count empty and point;
+  // advance the index of cluster generator i to choice(i);
+  int i;
+  for (i=1; i<choice.get_size(); i++) {
+    pclusters(i)->reset();
+    while (pclusters(i)->get_current_index()<choice(i)) (*pclusters(i))++;
+    nb_clusters+=pclusters(i)->get_current_index(); // keep count of clusters;
+  }
+  // reset any other multiplet not given in array choice;
+  for (; i<pclusters.get_size(); i++) {
+    pclusters(i)->reset();
+  }
+  update_equivalent_clusters();
+}
+
+void ClusterExpansion::get_cluster_choice(Array<int> *pchoice) {
+  pchoice->resize(pclusters.get_size());
+  for (int i=0; i<pchoice->get_size(); i++) {
+    (*pchoice)(i)=pclusters(i)->get_current_index();
+  }
+}
+
+void ClusterExpansion::find_best_cluster_choice(CEFitInfo *pfitinfo) {
+  reset_cluster_choice(); // select minimal cluster expansion;
+
+  // setup correlation matrix, and energy and concentration vectors;
+  Array2d<Real> corr_matrix;
+  Array<Real> energy;
+  Array<Real> predictor_energy;
+  Array<Real> ce_energy;
+  Array<Real> concentration;
+  calc_regression_matrices(&corr_matrix,&energy);
+  if (corr_matrix.get_size()(0)<=corr_matrix.get_size()(1)) { // enough structures?;
+    if (pfitinfo) {pfitinfo->status=CEFitInfo::fit_impossible;}
+    return;
+  }
+  if (pfitinfo) {pfitinfo->status=CEFitInfo::fit_ok;}
+  calc_concentration(&concentration,corr_matrix);
+  init_predictors();
+  // find ground states;
+  Array<int> true_gs;
+  calc_convex_hull(&true_gs, concentration,energy);
+  // init weights (to 1);
+  weight.resize(concentration.get_size());
+  one_array(&weight);
+  Array<int> best_choice; // to remember best choice;
+  Array<Real> best_eci_mult; // to remember best eci (times multiplicity);
+  Array<int> best_choice_noweight; // if weighting fails, save the best noweight solution;
+  Array<Real> best_eci_mult_noweight; // 
+  // if a user specified choice has been given;
+  {
+    ifstream cluster_choice_file("nbclusters.in");
+    if (cluster_choice_file) {
+      LinkedList<int> cluster_choice;
+      cluster_choice << new int(pclusters(0)->get_current_index());
+      cerr << "nbclusters.in file detected, using user-specified cluster choice" << endl;
+      while (skip_delim(cluster_choice_file)) {
+         int nc;
+         cluster_choice_file >> nc;
+         cluster_choice << new int(nc);
+      }
+      LinkedList_to_Array(&best_choice,cluster_choice);
+    }
+  }
+  if (best_choice.get_size()>0) { // if user-specified cluster choice;
+    calc_predictor_energy(&predictor_energy);
+  }
+  else { // if automatically determined cluster choice;
+    while (1) { // repeat until ground states ok;
+      reset_cluster_choice(); // select minimal cluster expansion;
+      int best_gs_ok=0;
+      Real best_cv=MAXFLOAT;
+      do { // loop through cluster choices;
+	//if you want to print out trace information;
+	for (int i=0; i<pclusters.get_size(); i++) {
+	  cerr << pclusters(i)->get_current_index() << " ";
+	}
+	
+	// calc cross-validation score;
+	calc_regression_matrices(&corr_matrix,&energy);
+	calc_predictor_energy(&predictor_energy);
+	diff(&ce_energy,energy,predictor_energy);
+	Real cv=calc_cv(corr_matrix,ce_energy,weight,1);
+	// do regression and add back the predictor energy;
+	Array<Real> cur_eci_mult;
+	Array<Real> fitted_energy;
+	calc_ols(&cur_eci_mult,corr_matrix,ce_energy,weight,1);
+	product(&fitted_energy,corr_matrix,cur_eci_mult);
+	sum(&fitted_energy,fitted_energy,predictor_energy);
+	// check for qualitatively wrong ground states;
+	Array<int> problems;
+	int gs_ok=!ground_state_problem(&problems, true_gs,concentration,fitted_energy,minc_gs_ok,maxc_gs_ok);
+	
+	// save best choice so far;
+	cerr << gs_ok << " " << cv << endl;
+	if ((gs_ok>best_gs_ok && cv!=MAXFLOAT) || (gs_ok==best_gs_ok && cv<best_cv)) {
+	  best_gs_ok=gs_ok;
+	  best_eci_mult=cur_eci_mult;
+	  best_cv=cv;
+	  get_cluster_choice(&best_choice);
+	}
+	if (cv==MAXFLOAT) {
+	  Array<int> cur_choice;
+	  get_cluster_choice(&cur_choice);
+	  int i=2;
+	  for ( ; i<cur_choice.get_size(); i++) {
+	    if (cur_choice(i)!=0) break;
+	  }
+	  if (i==cur_choice.get_size()) break;
+	}
+      } while (find_next_cluster_choice());
+      if (best_choice_noweight.get_size()==0) {
+	best_choice_noweight=best_choice;
+	best_eci_mult_noweight=best_eci_mult;
+      }
+      if (best_choice.get_size()==0) {
+	if (pfitinfo) {pfitinfo->status=CEFitInfo::fit_impossible;}
+	return;
+      }
+      // do regression and predict energies with best choice found;
+      set_cluster_choice(best_choice);
+      calc_regression_matrices(&corr_matrix,NULL);
+      Array<Real> fitted_energy;
+      product(&fitted_energy,corr_matrix,best_eci_mult);
+      sum(&fitted_energy,fitted_energy,predictor_energy);
+      // check for qualitatively wrong ground states;
+      Array<int> problems;
+      if (!ground_state_problem(&problems, true_gs,concentration,fitted_energy,minc_gs_ok,maxc_gs_ok)) break; // no problems: exit loop;
+      //cerr << "GS problems" << endl;
+      // increase the weights of all structures that cause problem;
+      Real max_weight=0.;
+      for (int i=0; i<problems.get_size(); i++) {
+	if (problems(i)) weight(i)=weight(i)+1.;
+	if (weight(i)>max_weight) max_weight=weight(i);
+      }
+      if (max_weight>=16.) { // give up after too many retries;
+	one_array(&weight); // reset weights to one;
+	best_choice=best_choice_noweight;
+	best_eci_mult=best_eci_mult_noweight;
+	if (pfitinfo) {pfitinfo->status = CEFitInfo::gs_problem;}
+	break;
+      }
+    }
+  }
+  set_cluster_choice(best_choice); // save best choice into ClusterExpansion object;
+  eci_mult=best_eci_mult; // along with best eci;
+  
+  // save all the information in a CEFitInfo object; 
+  if (pfitinfo) {
+    Real volume=(Real)(lattice_only.atom_pos.get_size());
+    calc_regression_matrices(&corr_matrix,&energy);
+
+    // create array of pointers to structures included in the fit;
+    pfitinfo->pstr.resize(energy.get_size());
+    LinkedListIterator<StructureInfo> s(structures.get_structure_list());
+    for (int i=0; i<pfitinfo->pstr.get_size(); s++) {
+      if (s->status==StructureInfo::calculated) {
+        pfitinfo->pstr(i)=s;
+        i++;
+      }
+    }
+    // find (or read in) the energy of the end members;
+    pfitinfo->pure_energy.resize(2);
+    pfitinfo->pure_energy(0)=MAXFLOAT;
+    pfitinfo->pure_energy(1)=MAXFLOAT;
+    {
+      ifstream pure_file("ref_energy.in");
+      if (pure_file) {
+	pure_file >> pfitinfo->pure_energy(0);
+	pure_file >> pfitinfo->pure_energy(1);
+	pfitinfo->pure_energy(0)*=volume;
+	pfitinfo->pure_energy(1)*=volume;
+      }
+    }
+    // consider formation energies;
+    calc_formation(&energy,concentration,energy,&(pfitinfo->pure_energy(0)),&(pfitinfo->pure_energy(1)));
+    diff(&ce_energy,energy,predictor_energy);
+    // copy concentration, energy, weight, list of true ground states;
+    pfitinfo->concentration.copy(concentration);
+    pfitinfo->energy.copy(energy);
+    pfitinfo->weight.copy(weight);
+    pfitinfo->gs_list.copy(true_gs);
+     // volume of the largest generated structure;
+    pfitinfo->max_volume=structures.get_max_volume();
+
+    // eci (will be divided by multiplicity below);
+    calc_ols(&(pfitinfo->eci), corr_matrix,ce_energy,weight,1);
+    // predicted energies;
+    product(&(pfitinfo->fitted_energy), corr_matrix,pfitinfo->eci);
+    sum(&(pfitinfo->fitted_energy), pfitinfo->fitted_energy,predictor_energy);
+    // predicted ground state line (among structures whose energy is known) using fitted energy (not used later on);
+    calc_convex_hull(&(pfitinfo->fitted_gs_list), concentration,pfitinfo->fitted_energy);
+    Array<int> problems;
+    if (ground_state_problem(&problems, pfitinfo->fitted_gs_list,concentration,pfitinfo->fitted_energy,minc_gs_ok,maxc_gs_ok)) {
+      pfitinfo->status = CEFitInfo::gs_problem;
+    }
+      
+    // cv score;
+    pfitinfo->cv=calc_cv(corr_matrix,ce_energy,empty_rArray,1)/volume;
+    // concentration range where gs must be ok;
+    pfitinfo->minc_gs_ok=minc_gs_ok;
+    pfitinfo->maxc_gs_ok=maxc_gs_ok;
+
+    // done with fitting, we can express energies per atom;
+    for (int i=0; i<pfitinfo->energy.get_size(); i++) {
+      pfitinfo->energy(i)/=volume;
+      pfitinfo->fitted_energy(i)/=volume;
+    }
+    pfitinfo->pure_energy(0)/=volume;
+    pfitinfo->pure_energy(1)/=volume;
+    {
+      // write out reference energies of pure end members
+      ofstream pure_file("ref_energy.out");
+      pure_file << pfitinfo->pure_energy(0) << endl;
+      pure_file << pfitinfo->pure_energy(1) << endl;
+    }
+
+    // look for predicted ground states among all generated structures;
+    // of unknown energies;
+    {
+      // construct ground state line by joining the fitted energies of the
+      // true ground states;
+      Array<Real> gs_fitted_energy;
+      Array<Real> gs_concentration;
+      convex_hull_from_gs(&gs_concentration,&gs_fitted_energy, pfitinfo->gs_list,concentration,pfitinfo->fitted_energy);
+      
+      // predict energies of all generated structures of unknown energy;
+      Array2d<Real> all_corr;
+      Array<Real> all_fitted_energy;
+      Array<Real> all_predictor_energy;
+      calc_regression_matrices(&all_corr,NULL, (StructureInfo::Status) (StructureInfo::unknown | StructureInfo::busy | StructureInfo::error));
+      calc_predictor_energy(&all_predictor_energy, (StructureInfo::Status) (StructureInfo::unknown | StructureInfo::busy | StructureInfo::error));
+      product(&all_fitted_energy, all_corr,pfitinfo->eci);
+      sum(&all_fitted_energy, all_fitted_energy,all_predictor_energy);
+      product(&all_fitted_energy, all_fitted_energy,1./volume);
+      // find concentration of all generated structures;
+      Array<Real> all_concentration;
+      calc_concentration(&all_concentration,all_corr);
+      // check for structures breaking the hull;
+      Array<int> problem;
+      if (ground_state_problem(&problem, gs_concentration,gs_fitted_energy,all_concentration,all_fitted_energy,minc_gs_ok,maxc_gs_ok)) {
+        pfitinfo->status = (CEFitInfo::Status)(pfitinfo->status | CEFitInfo::new_gs);
+      }
+      // output all conc. and energy of all generated structures of unknown energy;
+      {
+	LinkedListIterator<StructureInfo> s(structures.get_structure_list());
+        ofstream allstr("predstr.out");
+	allstr.setf(ios::fixed);
+	allstr.precision(6);
+        for (int i=0; i<all_fitted_energy.get_size(); i++) {
+	  while (!(s->status & (StructureInfo::Status) (StructureInfo::unknown | StructureInfo::busy | StructureInfo::error))) {s++;}
+	  const char *slabel=s->label;
+	  Real c=(1.+all_concentration(i))/2.;
+	  Real form_e=s->energy/volume-(1-c)*pfitinfo->pure_energy(0)-c*pfitinfo->pure_energy(1);
+          allstr << c << " " << (s->energy==0 ? 0 : form_e) << " " << all_fitted_energy(i) << " " 
+		 << (s->status & StructureInfo::unknown ? "?" : slabel) << " " 
+		 << (s->status & StructureInfo::busy    ? "b" : "") 
+		 << (s->status & StructureInfo::error   ? "e" : "") 
+		 << (s->status & StructureInfo::unknown ? "u" : "") 
+		 << (problem(i) ? "g" : "") 
+		 << endl;
+	  s++;
+        }
+      }
+    }
+    // save clusters and their multiplicity;
+    pfitinfo->cluster.resize(nb_clusters);
+    pfitinfo->multiplicity.resize(nb_clusters);
+    pfitinfo->multiplicity(0)=1.;
+    pfitinfo->cluster(0).resize(0);
+    int c=1;
+    for (int m=0; m<best_choice.get_size(); m++) {
+      pclusters(m)->reset();
+      for (int i=0; i<best_choice(m); i++, (*pclusters(m))++, c++) {
+        pfitinfo->cluster(c).copy((*pclusters(m)));
+        pfitinfo->multiplicity(c)=(Real)calc_multiplicity(pfitinfo->cluster(c),parent_lattice.cell,spacegroup.point_op,spacegroup.trans);
+        pfitinfo->eci(c)/=pfitinfo->multiplicity(c);
+      }
+    }
+  }
+}
+
+void ClusterExpansion::make_correlation_array(Array<Real> *array_corr, const LinkedList<LinkedListReal> &list_corr) {
+  array_corr->resize(nb_clusters);
+  (*array_corr)(0)=1.;
+  int dest=1;
+  // loop through each multiplet
+  LinkedListIterator<LinkedListReal> lc(list_corr);
+  for (int i=0; i<pclusters.get_size(); i++, lc++) {
+    // loop through each cluster;
+    LinkedListIterator<Real> src(*lc);
+    for (int c=0; c<pclusters(i)->get_current_index(); c++, dest++, src++) {
+      (*array_corr)(dest)=*src;
+    }
+  }
+}
+
+void ClusterExpansion::reset_structure(void) {
+  LinkedListIterator<int> i(label_list);
+  while (i) delete label_list.detach(i);
+  LinkedListIterator<StructureInfo> j(structures.get_structure_list());
+  for ( ; j; j++) {
+    int index=-1;
+    istrstream tmp((const char *)(j->label));
+    tmp >> index;
+    if (index!=-1) {
+      LinkedListIterator<int> i(label_list);
+      for ( ; i; i++) {
+	if (*i>index) break;
+      }
+      label_list.add(new int(index),i);
+    }
+  }
+  i_label_list.init(label_list);
+  cur_label=0;
+  structures.reset();
+  update_correlations(&(structures.get_current_structure()));
+}
+
+void ClusterExpansion::find_next_structure(void) {
+  structures++;
+  update_correlations(&(structures.get_current_structure()));
+}
+
+void ClusterExpansion::set_predictor_labels(const char *labels) {
+  predictor_labels=labels;
+  update_correlations(StructureInfo::anystatus);
+}
+
+StructureInfo * ClusterExpansion::find_best_structure(void) {
+  // do the fit;
+  Array2d<Real> raw_corr,corr;
+  Array<Real> energy;
+  Array<Real> ce_energy;
+  Array<Real> predictor_energy;
+  Array<Real> eci;
+  Array<Real> fitted_energy;
+  calc_regression_matrices(&raw_corr,&energy);
+  calc_predictor_energy(&predictor_energy);
+  diff(&ce_energy,energy,predictor_energy);
+  Array<int> cols;
+  list_nonredundant_columns(&cols,raw_corr);
+  extract_columns(&corr,raw_corr,cols);
+
+  if (corr.get_size()(1)<3 || corr.get_size()(0)<corr.get_size()(1)) return NULL;
+  if (weight.get_size()!=energy.get_size()) {
+    weight.resize(energy.get_size());
+    one_array(&weight);
+  }
+  
+  calc_ols(&eci, corr,ce_energy,weight);
+  product(&fitted_energy, corr,eci);
+  sum(&fitted_energy, fitted_energy, predictor_energy);
+
+  // find ground state line;
+  Array<Real> concentration;
+  calc_concentration(&concentration,raw_corr);
+  Array<int> true_gs;
+  Array<Real> gs_fitted_energy;
+  Array<Real> gs_concentration;
+  calc_convex_hull(&true_gs, concentration,energy);
+  convex_hull_from_gs(&gs_concentration,&gs_fitted_energy, true_gs,concentration,fitted_energy);
+
+  // predict all unknown energies;
+  Array2d<Real> raw_un_corr,un_corr;
+  Array<Real> un_fitted_energy;
+  Array<Real> un_predictor_energy;
+  calc_regression_matrices(&raw_un_corr,NULL, StructureInfo::unknown);
+  calc_predictor_energy(&un_predictor_energy, StructureInfo::unknown);
+  extract_columns(&un_corr,raw_un_corr,cols);
+
+  product(&un_fitted_energy, un_corr,eci);
+  sum(&un_fitted_energy, un_fitted_energy,un_predictor_energy);
+  // and concentrations;
+  Array<Real> un_concentration;
+  calc_concentration(&un_concentration,raw_un_corr);
+
+  // are there ground state problems?;
+  Array<int> problem; // will contain 1's for structures which break the hull;
+  if (ground_state_problem(&problem, gs_concentration,gs_fitted_energy,un_concentration,un_fitted_energy,minc_gs_ok,maxc_gs_ok)) {
+    // if there are new predicted ground state, look among them for the structure that give the greatest var reduction;
+    Array2d<Real> rhorho;
+    // treat all structures as equally important;
+    set_identity(&rhorho,corr.get_size()(1));
+
+    Array<int> new_gs;
+    calc_convex_hull(&new_gs,un_concentration,un_fitted_energy);
+    for (int i=0; i<new_gs.get_size(); i++) {
+      problem(new_gs(i))|=2; // structures that break the hull and are potential new ground states will be labelled 3;
+    }
+    
+    // compute the matrices that enter the expression
+    // of the covariance matrix of the ECI;
+    Array2d<Real> w_x,ww_x;
+    product_diag(&w_x, weight,corr);
+    product_diag(&ww_x, weight,w_x);
+    Array2d<Real> xw2x,xw4x;
+    inner_product(&xw2x, w_x,w_x);
+    inner_product(&xw4x, ww_x,ww_x);
+    Array2d<Real> xw2xi;
+    invert_matrix(&xw2xi, xw2x);
+    // compute variance before adding a new structure;
+    Real var_before; 
+    {
+      Array2d<Real> tmp,var_eci;
+      product(&tmp, xw4x,xw2xi);
+      product(&var_eci, xw2xi,tmp);
+      product(&tmp, var_eci, rhorho);
+      var_before=trace(tmp);
+    }
+
+    // save best structure;
+    StructureInfo *p_best_str=NULL;
+    Real max_benefit=0.; // benefit is variance reduction over computational cost;
+    reset_structure();
+    // loop over predicted ground states whose true energy is unknown;
+    for (int istr=0; istr<problem.get_size(); istr++) {
+      while (structures.get_current_structure().status != StructureInfo::unknown) {find_next_structure();}
+      if (problem(istr)==3) { // if new structure breaks the hull and is a potential new ground state;
+        // calculate variance after the current structure has been added to the fit;
+        Real var;
+        {
+          Array<Real> raw_cur_rho,cur_rho;
+          make_correlation_array(&raw_cur_rho, structures.get_current_structure().correlations);
+          extract_elements(&cur_rho,raw_cur_rho,cols);
+          Array2d<Real> cur_rhorho;
+          outer_product(&cur_rhorho, cur_rho,cur_rho);
+          Array2d<Real> cur_xw2x,cur_xw2xi,cur_xw4x;
+          sum(&cur_xw2x, xw2x,cur_rhorho);
+          sum(&cur_xw4x, xw4x,cur_rhorho);
+          invert_matrix(&cur_xw2xi, cur_xw2x);
+          Array2d<Real> tmp,var_eci;
+          product(&tmp, cur_xw4x,cur_xw2xi);
+          product(&var_eci, cur_xw2xi,tmp);
+          product(&tmp, var_eci, rhorho);
+          var=trace(tmp);
+        }
+        // calculate benefit of adding structure;
+        Real benefit=(var_before-var)/structures.get_current_structure().cost;
+        // save structure if it is the best so far;
+        if (benefit>max_benefit) {
+          max_benefit=benefit;
+          p_best_str=&structures.get_current_structure();
+        }
+      }
+      if (istr<problem.get_size()-1) find_next_structure();
+    } // loop to next structure;
+    return p_best_str;
+  }
+  else {
+    // no ground state problems: look among all unknown structures for the most variance-reducing one;
+    Array2d<Real> rhorho;
+     // treat all structures as equally important;
+    set_identity(&rhorho,corr.get_size()(1));
+
+    // compute the matrices that enter the expression
+    // of the covariance matrix of the ECI;
+    Array2d<Real> w_x,ww_x;
+    product_diag(&w_x, weight,corr);
+    product_diag(&ww_x, weight,w_x);
+    Array2d<Real> xw2x,xw4x;
+    inner_product(&xw2x, w_x,w_x);
+    inner_product(&xw4x, ww_x,ww_x);
+    Array2d<Real> xw2xi;
+    invert_matrix(&xw2xi, xw2x);
+    
+    // compute best possible correlation to add;
+    Array<Real> best_dir(corr.get_size()(1));
+    {
+      // best_dir is the eigenvector associated with the smallest eigenvalue of xw2x;
+      // find by iterating u=inverse(xw2x)*v; v=u/|u|;
+      zero_array(&best_dir); 
+      best_dir(best_dir.get_size()-1)=1.; // initial guess;
+      Array<Real> old_dir;
+      Array<Real> d_dir;
+      do { // iterate;
+        old_dir.copy(best_dir);
+        Array<Real> tmp;
+        product(&tmp, xw2xi,best_dir);
+        product(&best_dir, tmp, 1./sqrt(inner_product(tmp,tmp)));
+        diff(&d_dir ,best_dir,old_dir);
+      } while (inner_product(d_dir,d_dir)>1e-4); // until tolerance met;
+      // normalize so that largest correlation has modulus 1;
+      Real m=MAX(fabs(max(best_dir)),fabs(min(best_dir)));
+      product(&best_dir,best_dir,1./m);
+    }
+    
+    // compute variance before adding a new structure;
+    Real var_before; 
+    {
+      Array2d<Real> tmp,var_eci;
+      product(&tmp, xw4x,xw2xi);
+      product(&var_eci, xw2xi,tmp);
+      product(&tmp, var_eci, rhorho);
+      var_before=trace(tmp);
+    }
+    
+    // compute variance after the best possible correlation has been added;
+    Real var;
+    {
+      Array2d<Real> cur_rhorho;
+      outer_product(&cur_rhorho, best_dir, best_dir);
+      Array2d<Real> cur_xw2x,cur_xw2xi,cur_xw4x;
+      sum(&cur_xw2x, xw2x,cur_rhorho);
+      sum(&cur_xw4x, xw4x,cur_rhorho);
+      invert_matrix(&cur_xw2xi, cur_xw2x);
+      Array2d<Real> tmp,var_eci;
+      product(&tmp, cur_xw4x,cur_xw2xi);
+      product(&var_eci, cur_xw2xi,tmp);
+      product(&tmp, var_eci, rhorho);
+      var=trace(tmp);
+    }
+    
+    // now we have the maximum possible variance reduction due to adding a structure;
+    Real max_possible_dvar=var_before-var;
+    
+    // save best structure;
+    StructureInfo *p_best_str=NULL;
+    Real max_benefit=0.; // benefit is variance reduction over computational cost;
+    reset_structure();
+    // loop over unknown structures;
+    while (1) {
+      if (structures.get_current_structure().status==StructureInfo::unknown) {
+        // stop search when current computational cost is so high that even if;
+        // the maximum variance reduction is achieved the benefits are lower;
+        // than what we already have;
+        if (max_possible_dvar/structures.get_current_structure().cost < max_benefit  || structures.get_current_structure().atom_pos.get_size()>user_max_vol) break;
+        // calculate variance after the current structure has been added to the fit;
+        Real var;
+        Real cur_concentration;
+        {
+          Array<Real> raw_cur_rho,cur_rho;
+          make_correlation_array(&raw_cur_rho, structures.get_current_structure().correlations);
+          Array<Real> point_multiplicity;
+          calc_point_to_concentration(&point_multiplicity, raw_cur_rho.get_size());
+          cur_concentration=inner_product(raw_cur_rho,point_multiplicity);
+          extract_elements(&cur_rho,raw_cur_rho,cols);
+          Array2d<Real> cur_rhorho;
+          outer_product(&cur_rhorho, cur_rho,cur_rho);
+          Array2d<Real> cur_xw2x,cur_xw2xi,cur_xw4x;
+          sum(&cur_xw2x, xw2x,cur_rhorho);
+          sum(&cur_xw4x, xw4x,cur_rhorho);
+          invert_matrix(&cur_xw2xi, cur_xw2x);
+          Array2d<Real> tmp,var_eci;
+          product(&tmp, cur_xw4x,cur_xw2xi);
+          product(&var_eci, cur_xw2xi,tmp);
+          product(&tmp, var_eci, rhorho);
+          var=trace(tmp);
+        }
+        // calculate benefit of adding structure;
+        Real benefit=(var_before-var)/structures.get_current_structure().cost;
+        // save structure if it is the best so far;
+        if (benefit>max_benefit &&
+            cur_concentration>=minc_gs_ok-zero_tolerance &&
+            cur_concentration<=maxc_gs_ok+zero_tolerance) {
+          max_benefit=benefit;
+          p_best_str=&structures.get_current_structure();
+        }
+      }
+      find_next_structure();
+    } // loop to next structure;
+    return p_best_str;
+  }
+}
+
+StructureInfo * ClusterExpansion::find_initial_structures(void) {
+  // find the space spanned by the correlations of existing structures;
+  // basis contains the result;
+  reset_cluster_choice();
+  update_correlations(StructureInfo::anystatus);
+  LinkedListIterator<StructureInfo> i(structures.get_structure_list());
+  Array<ArrayReal> basis;
+  int nb_in_basis=0;
+  for (;i; i++) {
+    if (i->status & (StructureInfo::calculated | StructureInfo::busy)) {
+      Array<Real> cur_corr;
+      make_correlation_array(&cur_corr,i->correlations);
+      build_basis(&basis,&nb_in_basis,cur_corr);
+    }
+  }
+  // if there are enough structures to fit the minimal cluster expansion, quit;
+  if (nb_in_basis==nb_clusters) return NULL;
+
+  // loop through unknown structures in search of a non-coplanar correlation;
+  reset_structure();
+  while (1) {
+    if (structures.get_current_structure().status==StructureInfo::unknown) {
+      Array<Real> cur_corr;
+      make_correlation_array(&cur_corr,structures.get_current_structure().correlations);
+      Array<Real> point_multiplicity;
+      calc_point_to_concentration(&point_multiplicity, cur_corr.get_size());
+      Real c=inner_product(cur_corr,point_multiplicity);
+      if (c>=minc_gs_ok && c<=maxc_gs_ok) {
+	// if correlation vector is not coplanar to the basis, we're done;
+	if (build_basis(&basis,&nb_in_basis,cur_corr)) break;
+      }
+    }
+    find_next_structure();
+  }
+  return &(structures.get_current_structure());
+}
+
+StructureInfo * ClusterExpansion::find_first_unknown_structure(void) {
+  reset_structure();
+  while (1) {
+    while (structures.get_current_structure().status!=StructureInfo::unknown) {
+      find_next_structure();
+    }
+    Array<Real> cur_corr;
+    make_correlation_array(&cur_corr,structures.get_current_structure().correlations);
+    Array<Real> point_multiplicity;
+    calc_point_to_concentration(&point_multiplicity, cur_corr.get_size());
+    Real c=inner_product(cur_corr,point_multiplicity);
+    if (c>=minc_gs_ok && c<=maxc_gs_ok) break;
+    find_next_structure();
+  }
+  return &(structures.get_current_structure());
+}
diff --git a/src/refine.hh b/src/refine.hh
new file mode 100644
index 0000000..76a1be5
--- /dev/null
+++ b/src/refine.hh
@@ -0,0 +1,214 @@
+#ifndef _RAFFINE_H_
+#define _RAFFINE_H_
+
+#include "clus_str.h"
+#include "linalg.h"
+#include "gstate.h"
+#include "lstsqr.h"
+#include "plugin.h"
+
+typedef LinkedList<Real> LinkedListReal;
+
+class StructureInfo;
+class ClusterExpansion;
+
+class EnergyPredictor {
+ public:
+  EnergyPredictor(void) {}
+  virtual void static_init(const ClusterExpansion &ce) {}
+  virtual Real get_energy(const StructureInfo &str) {return 0.;}
+};
+
+class StructureInfo: public Structure {
+ public:
+  enum Status {unknown=1,calculated=2,busy=4,error=8,anystatus=15};
+  Real energy;
+  Status status;
+  Real cost;
+  AutoString label;
+  LinkedList<EnergyPredictor> predictor;
+  LinkedList<LinkedListReal> correlations;
+  StructureInfo(void): Structure(),
+    label(), correlations(), predictor()
+    {
+      energy=0.;
+      status=unknown;
+      cost=0.;
+    }
+  StructureInfo(const Structure &str): Structure(str),
+    label(), correlations(), predictor()
+    {
+      energy=0.;
+      status=unknown;
+      cost=0.;
+    }
+};
+
+Real calc_structure_cost(const Structure &str, const rMatrix3d &cell, const Array<rMatrix3d> &point_op, const Array<rVector3d> &trans, Real complexity_exp);
+
+typedef LinkedList<ArrayCluster> LinkedListArrayCluster;
+
+// Describes the status of a cluster expansion fit;
+class CEFitInfo {
+ public:
+  enum Status {fit_ok=0, fit_impossible=1, gs_problem=2, new_gs=4};
+  // Respectively means:
+  //  no problem;
+  //  no enough data to fit;
+  //  predicted ground states do not agree with currently known ground states;
+  //  new ground states (whose exact energy is not known yet) have been predicted;
+  Status status;
+  Array<StructureInfo *> pstr; // Pointers to structures included in the fit;
+  Array<Real> pure_energy; // Energies of the end members (e.g. pure elements);
+  Array<Real> concentration; // Concentrations     \;
+  Array<Real> fitted_energy; // Predicted energies | of the str used in the fit;
+  Array<Real> energy;        // True energies      /;
+
+  Real minc_gs_ok; // concentration range where gs much be correct;
+  Real maxc_gs_ok;
+
+  Array<Real> weight; // weights needed to get the right GS line;
+  Real cv;            // crossvalidation score (when weights turned off);
+  Array<int> gs_list; // indices (into any of the 4 previous arrays) of the true ground states
+  Array<int> fitted_gs_list; // indices (...) of the predicted ground states;
+  int max_volume; // largest volume considered when looking for new ground states;
+  Array<Cluster> cluster; // clusters used in the optimal fit;
+  Array<Real> multiplicity; // corresponding multiplicities;
+  Array<Real> eci; // corresponding ECI;
+};
+
+class ClusterExpansion {
+ protected:
+  SpaceGroup spacegroup; // see findsym.h;
+  StructureBank<StructureInfo> structures; // structure generation object     \ see clus_str.h;
+  Array<ClusterBank *> pclusters; // cluster generation object /;
+                  // *(pclusters(0)): points, *(pclusters(1)): pairs, etc.;
+  Array<LinkedListArrayCluster *> equiv_cluster; // image of each cluster by all elements of the factor group;
+  Array<Real> weight; // weights used in the optimal fit;
+  Array<Real> eci_mult; // fitted ECI (times multiplicity);
+  Structure parent_lattice; // the lattice;
+  Structure lattice_only;   // the lattice, with fixed atoms removed;
+  Array<Arrayint> site_type_list; // as read by parse_lattice_file;
+  Array<AutoString> atom_label; //  as read by parse_lattice_file;
+  int nb_calculated_str; // number of calculated structures;
+  int nb_clusters; // number of clusters used in the fit;
+  Real radius_1nn; // radius of the nearest neighbor shell;
+  Real minc_gs_ok; // concentration range where gs much be correct;
+  Real maxc_gs_ok;
+  int user_max_vol;
+  LinkedList<int> label_list;
+  LinkedListIterator<int> i_label_list;
+  int cur_label;
+  const char *predictor_labels;
+ public:
+  int max_multiplet; // maximum number of points in cluster (can be increased later on);
+  Real complexity_exp;
+  ClusterExpansion(const Structure &_parent_lattice,
+                   const Array<Arrayint> &_site_type_list,
+                   const Array<AutoString> &_atom_label,
+                   const SpaceGroup &_spacegroup);
+  ~ClusterExpansion(void);
+
+  // Low-level functions;
+  // update corr. of one structure;
+  void update_correlations(StructureInfo *str);
+  // update corr. of all structures of a given status (multiple statuses can be or-ed together);
+  void update_correlations(StructureInfo::Status select);
+  // update list of equivalent clusters;
+  void update_equivalent_clusters(void);
+  // initialize the static members of the user-specified energy predictors;
+  void init_predictors(void);
+  // calculate the matrix that maps point correlation into concentrations;
+  void calc_point_to_concentration(Array<Real> *multiplicity, int nb_cols);
+  // calculate concentration from correlation matrix;
+  void calc_concentration(Array<Real> *pconcentration, const Array2d<Real> &corr_matrix);
+  // create a matrix of corr. and a vector of energies for structures maching a given status;
+  void calc_regression_matrices( Array2d<Real> *pcorr_matrix, Array<Real> *penergy, StructureInfo::Status select=StructureInfo::calculated);
+  // create a vector of predicted energies (using the user-specified predictor objects) for structures maching a given status;
+  void calc_predictor_energy( Array<Real> *penergy, StructureInfo::Status select=StructureInfo::calculated);
+  // restart from minimal cluster expansion (only 1nn pairs); 
+  void reset_cluster_choice(void);
+  // iterate to the next choice of clusters;
+  int find_next_cluster_choice(void);
+  // select a given choice of clusters: choice(1) gives the nunber of pairs, choice(2) gives the number of triplets, etc.;
+  void set_cluster_choice(const Array<int> &choice);
+  // opposite of the above;
+  void get_cluster_choice(Array<int> *pchoice);
+  // make an array of correlations from the list of corr. stored in a StructureInfo object;
+  void make_correlation_array(Array<Real> *array_corr, const LinkedList<LinkedListReal> &list_corr);
+  // restart from first structure;
+  void reset_structure(void);
+  // iterate to the next structure;
+  void find_next_structure(void);
+
+  // High-level functions;
+  // Set the concentration range where the ground states must be right;
+  void set_concentration_range_gs_ok(Real minc, Real maxc) {
+    minc_gs_ok=minc;
+    maxc_gs_ok=maxc;
+  }
+  // select predictors;
+  void set_predictor_labels(const char *labels);
+  void set_maximum_volume_allowed(int _user_max_vol) {user_max_vol=_user_max_vol;};
+
+  // the following 4 routines can be overridden in derived class to enable new fitting algorithms;
+
+  // Main routine calling the cluster enumeration and crossvalidation routines;
+  // Initialize *pfitinfo with results (see class CEFitInfo above);
+  virtual void find_best_cluster_choice(CEFitInfo *pfitinfo);
+  // Main routine calling the structure enumeration routines and the variance calculation codes.;
+  // Return pointer to structure found (or NULL upon failure);
+  virtual StructureInfo * find_best_structure(void);
+  // Finds the first few structures needed to initiate the refinement process.;
+  // Return pointer to structure found (or NULL upon failure);
+  virtual StructureInfo * find_initial_structures(void);
+  // Returns the least computationally intensive structure still marked as unknown.
+  // Return pointer to structure (never NULL);
+  virtual StructureInfo * find_first_unknown_structure(void);
+
+  // various functions to access private members;
+  const Structure & get_lattice(void) const {
+    return parent_lattice;
+  }
+  const Structure & get_lattice_only(void) const {
+    return lattice_only;
+  }
+  const Array<Arrayint> & get_site_type_list(void) const {
+    return site_type_list;
+  }
+  const Array<AutoString> & get_atom_label(void) const {
+    return atom_label;
+  }
+  const LinkedList<StructureInfo> & get_structure_list(void) {
+    return structures.get_structure_list();
+  }
+  LinkedList<StructureInfo> & access_structure_list(void) {
+    return structures.get_structure_list();
+  }
+  StructureBank<StructureInfo> & access_structure_bank(void) {
+    return structures;
+  }
+  const LinkedList<Cluster> & get_cluster_list(int ntuple) const {
+    return pclusters(ntuple)->get_cluster_list();
+  }
+};
+
+// Setup plugins to allow for alternate cluster expansion algorithms;
+
+class ClusterExpansionCreator { // for the default algorithm;
+ public:
+  virtual ClusterExpansion* create(const Structure &_parent_lattice, const Array<Arrayint> &_site_type_list, const Array<AutoString> &_atom_label, const SpaceGroup &_spacegroup) {
+    return new ClusterExpansion(_parent_lattice,_site_type_list,_atom_label,_spacegroup);
+  }
+};
+
+template<class T>
+class CustomClusterExpansionCreator: public ClusterExpansionCreator { // for alternate algorithm;
+  virtual ClusterExpansion* create(const Structure &_parent_lattice, const Array<Arrayint> &_site_type_list, const Array<AutoString> &_atom_label, const SpaceGroup &_spacegroup) {
+    return new T(_parent_lattice,_site_type_list,_atom_label,_spacegroup);
+  }
+};
+
+// end setting up plugins;
+
+#endif
diff --git a/src/ridge.c++ b/src/ridge.c++
new file mode 100644
index 0000000..feab45b
--- /dev/null
+++ b/src/ridge.c++
@@ -0,0 +1,143 @@
+#include "ridge.h"
+#include "arraylist.h"
+#include "lstsqr.h"
+
+int list_nonredundant_columns_regul(Array<int> *which_col, const Array2d<Real> &x, const Array<Real> &r) {
+  int nb_in_basis=0;
+  Array<ArrayReal> basis;
+  LinkedList<int> cols;
+  for (int i=0; i<x.get_size()(1); i++) {
+    if (r(i)!=0) {
+      cols << new int(i);
+    }
+    else {
+      Array<Real> cur_col;
+      extract_column(&cur_col,x,i);
+      if (build_basis(&basis, &nb_in_basis, cur_col)) {
+	cols << new int(i);
+	/*
+	int j;
+	for (j=0; j<i; j++) {
+	  int nb_diff=0;
+	  for (int l=0; l<x.get_size()(0); l++) {
+	    if (fabs(x(l,j)-x(l,i))>zero_tolerance) nb_diff++;
+	  }
+	  if (nb_diff<=1) break;
+	}
+	if (j==i) {
+	  cols << new int(i);
+	}
+	*/
+      }
+    }
+  }
+  LinkedList_to_Array(which_col,cols);
+  return (which_col->get_size()==x.get_size()(1));
+}
+
+void calc_ols_regul(Array<Real> *pb, const Array2d<Real> &x, const Array<Real> &y, const Array<Real> &r) {
+  Array2d<Real> xx_i;
+  inner_product(&xx_i, x,x);
+  for (int j=0; j<r.get_size(); j++) {
+    xx_i(j,j)+=r(j);
+  }
+  invert_matrix(&xx_i,xx_i);
+  Array<Real> xy;
+  inner_product(&xy, x,y);
+  product(pb,xx_i,xy);
+}
+
+void calc_ols_regul(Array<Real> *pb, const Array2d<Real> &x, const Array<Real> &y, const Array<Real> &weight, int nonredundant, const Array<Real> &r) {
+  const Array2d<Real> *px=&x;
+  const Array<Real> *py=&y;
+  const Array<Real> *pr=&r;
+  Array2d<Real> wx,nr_x;
+  Array<Real> nr_r;
+  Array<Real> wy;
+  if (weight.get_size()!=0) {
+    product_diag(&wx,weight,*px);
+    product_diag(&wy,weight,*py);
+    px=&wx;
+    py=&wy;
+  }
+  if (nonredundant) {
+    Array<int> cols;
+    list_nonredundant_columns_regul(&cols,*px,r);
+    extract_columns(&nr_x,*px,cols);
+    px=&nr_x;
+    extract_elements(&nr_r,*pr,cols);
+    pr=&nr_r;
+    Array<Real> b;
+    calc_ols_regul(&b,*px,*py,*pr);
+    pb->resize(x.get_size()(1));
+    zero_array(pb);
+    for (int i=0; i<b.get_size(); i++) {
+      (*pb)(cols(i))=b(i);
+    }
+  }
+  else {
+    calc_ols_regul(pb,*px,*py,*pr);
+  }
+}
+
+Real calc_cv_regul(const Array2d<Real> &x, const Array<Real> &y, const Array<Real> &reg) {
+  int n=x.get_size()(0);
+  int r=x.get_size()(1);
+  Array2d<Real> xx_i;
+  inner_product(&xx_i, x,x);
+  for (int i=0; i<r; i++) {
+    xx_i(i,i)+=reg(i);
+  }
+  invert_matrix(&xx_i,xx_i);
+  Array<Real> xy;
+  inner_product(&xy, x,y);
+  Array<Real> b;
+  product(&b,xx_i,xy);
+  Array<Real> y_hat;
+  product(&y_hat,x,b);
+  Real cv=0.;
+  for (int i=0; i<n; i++) {
+    Real den=1.;
+    for (int j=0; j<r; j++) {
+      for (int k=0; k<r; k++) {
+        den-=x(i,j)*xx_i(j,k)*x(i,k);
+      }
+    }
+    if (den<zero_tolerance) {
+      return MAXFLOAT;
+    }
+    cv+=sqr((y_hat(i)-y(i))/den);
+  }
+  return sqrt(cv/(Real)n);
+}
+
+Real calc_cv_regul(const Array2d<Real> &x, const Array<Real> &y, const Array<Real> &weight, int nonredundant, const Array<Real> &r) {
+  const Array2d<Real> *px=&x;
+  const Array<Real> *py=&y;
+  const Array<Real> *pr=&r;
+  Array2d<Real> wx,nr_x;
+  Array<Real> nr_r;
+  Array<Real> wy;
+  if (weight.get_size()!=0) {
+    product_diag(&wx,weight,*px);
+    product_diag(&wy,weight,*py);
+    px=&wx;
+    py=&wy;
+  }
+  if (nonredundant) {
+    Array<int> cols;
+    list_nonredundant_columns_regul(&cols,*px,r);
+    extract_columns(&nr_x,*px,cols);
+    px=&nr_x;
+    extract_elements(&nr_r,*pr,cols);
+    pr=&nr_r;
+  }
+  return calc_cv_regul(*px,*py,*pr);
+}
+
+void predict_ols_regul(Array<Real> *p_yhat, const Array2d<Real> &x, const Array<Real> &y, const Array<Real> &weight, int nonredundant, const Array<Real> &r) {
+  Array<Real> b;
+  calc_ols_regul(&b,x,y,weight,nonredundant,r);
+  product(p_yhat, x,b);
+}
+
diff --git a/src/ridge.hh b/src/ridge.hh
new file mode 100644
index 0000000..b85d10d
--- /dev/null
+++ b/src/ridge.hh
@@ -0,0 +1,9 @@
+#include "array.h"
+
+int list_nonredundant_columns_regul(Array<int> *which_col, const Array2d<Real> &x, const Array<Real> &r);
+void calc_ols_regul(Array<Real> *pb, const Array2d<Real> &x, const Array<Real> &y, const Array<Real> &r);
+void calc_ols_regul(Array<Real> *pb, const Array2d<Real> &x, const Array<Real> &y, const Array<Real> &weight, int nonredundant, const Array<Real> &r);
+Real calc_cv_regul(const Array2d<Real> &x, const Array<Real> &y, const Array<Real> &reg);
+Real calc_cv_regul(const Array2d<Real> &x, const Array<Real> &y, const Array<Real> &weight, int nonredundant, const Array<Real> &r);
+void predict_ols_regul(Array<Real> *p_yhat, const Array2d<Real> &x, const Array<Real> &y, const Array<Real> &weight, int nonredundant, const Array<Real> &r);
+
diff --git a/src/seebeck.c++ b/src/seebeck.c++
new file mode 100644
index 0000000..cc72c4e
--- /dev/null
+++ b/src/seebeck.c++
@@ -0,0 +1,174 @@
+#include <fstream.h>
+#include "parse.h"
+#include "getvalue.h"
+#include "version.h"
+#include "lstsqr.h"
+#include "xtalutil.h"
+
+class KBand {
+public:
+  KBand(void): k(), band(), v() {}
+  KBand(const rVector3d &_k, const Array<Real> &_band): k(_k), band(_band), v() {}
+  rVector3d k;
+  Array<Real> band;
+  Array<rVector3d> v;
+};
+
+int main(int argc, char *argv[]) {
+  char *delim="\t";
+  int dohelp=0;
+  char *strfilename="str.out";
+  char *bandfilename="bands.out";
+  int sigdig=5;
+  Real kr=0.5;
+  int nosym=0;
+  Real fermi=0;
+  Real T=0.;
+  Real Emin=0.;
+  Real Emax=0.;
+  Real dE=0.;
+  AskStruct options[]={
+    {"","Seebeck coefficient calculator" MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    //    {"-h","Display more help",BOOLVAL,&dohelp},
+    {"-s","Input file defining the structure (default: str.out)",STRINGVAL,&strfilename},
+    {"-bf","Input file defining the band structure (default: bands.out)",STRINGVAL,&bandfilename},
+    //    {"-ns","Turn off symmetry",BOOLVAL,&nosym},
+    {"-z","Tolerance for finding symmetry operations (default: 1e-3)",REALVAL,&zero_tolerance},
+    {"-kr","K-space radius",REALVAL,&kr},
+    //    {"-ef","Fermi energy",REALVAL,&fermi},
+    //    {"-T","Temperature",REALVAL,&T},
+    {"-E1","Energy min",REALVAL,&Emin},
+    {"-E2","Energy max",REALVAL,&Emax},
+    {"-dE","Energy step",REALVAL,&dE},
+    {"-sig","Number of significant digits printed (default: 5)",INTVAL,&sigdig}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  ofstream logfile("seebeck.out");
+  logfile.setf(ios::fixed);
+  logfile.precision(sigdig);
+  cout.setf(ios::fixed);
+  cout.precision(sigdig);
+
+  Structure str;
+  Array<Arrayint> labellookup;
+  Array<AutoString> label;
+  rMatrix3d axes;
+  {
+    ifstream strfile(strfilename);
+    if (!strfile) ERRORQUIT("Unable to open structure file");
+    parse_lattice_file(&str.cell, &str.atom_pos, &str.atom_type, &labellookup, &label, strfile, &axes);
+  }
+  SpaceGroup spacegroup;
+  spacegroup.cell=str.cell;
+  find_spacegroup(&spacegroup.point_op,&spacegroup.trans,str.cell,str.atom_pos,str.atom_type);
+  rMatrix3d rec_lat=2.*M_PI*!(~str.cell);
+  rMatrix3d inv_rec_lat=!rec_lat;
+
+  int nb_bands=0;
+  ifstream bandfile(bandfilename);
+  if (!bandfile) ERRORQUIT("Unable to open band file");
+  bandfile >> nb_bands;
+  LinkedList<KBand> E_list;
+  while (1) {
+    KBand Eonek;
+    bandfile >> Eonek.k;
+    if (bandfile.eof()) break;
+    Eonek.k=flip_into_brillouin_1(rec_lat*Eonek.k,rec_lat);
+    Eonek.band.resize(nb_bands);
+    for (int b=0; b<nb_bands; b++) {
+      bandfile >> Eonek.band(b);
+    }
+    for (int op=0; op<spacegroup.point_op.get_size(); op++) {
+      for (Real s=-1.; s<=1.+zero_tolerance; s+=2.) {
+	KBand Eonek2;
+	Eonek2.k=s*spacegroup.point_op(op)*Eonek.k;
+	Eonek2.band=Eonek.band;
+	LinkedListIterator<KBand> i(E_list);
+	for (; i; i++) {
+	  if (cylinder_norm(inv_rec_lat*(Eonek2.k-(i->k)))<zero_tolerance) break;
+	}
+	if (!i) {
+	  E_list << new KBand(Eonek2);
+	}
+      }
+    }
+  }
+
+  rVector3d vmin(-1.,-1.,-1.);
+  rVector3d vmax(1.,1.,1.);
+  LinkedListIterator<KBand> i(E_list);
+  for (; i; i++) {
+    LinkedList<KBand> local_E_list;
+    LinkedListIterator<KBand> j(E_list);
+    for (; j; j++) {
+      MultiDimIterator<rVector3d> img(vmin,vmax);
+      for (; img; img++) {
+	rVector3d k=j->k+rec_lat*(rVector3d &)img;
+	if (norm(k-i->k)<kr) {
+	  local_E_list << new KBand(k,j->band);
+	}
+      }
+    }
+
+    cerr << i->k << endl;
+    i->v.resize(nb_bands);
+    for (int b=0; b<nb_bands; b++) {
+      int nb_nei=local_E_list.get_size();
+      Array2d<Real> x(nb_nei,3);
+      Array<Real> y(nb_nei);
+      LinkedListIterator<KBand> j(local_E_list);
+      for (int n=0; j; j++, n++) {
+	y(n)=(j->band(b)) - (i->band(b));
+	for (int d=0; d<3; d++) {
+	  x(n,d)=(j->k(d)) - (i->k(d));
+	}
+      }
+      cerr << x << endl;
+      Array<Real> der;
+      calc_ols(&der,x,y);
+      {
+	  Array<Real> resid,yhat;
+	  predict_ols(&yhat,x,y);
+	  diff(&resid,y,yhat);
+	  Real nsigma2=inner_product(resid,resid);
+	  Real R2=inner_product(yhat,yhat)/inner_product(y,y);
+	  Real cv=calc_cv(x,y);
+	  cerr << "band= " << b << " n= " << nb_nei << " R2= " << R2 << " cv= " << cv << " mse= " << sqrt(nsigma2/(Real)(y.get_size())) << endl;
+      }
+      for (int d=0; d<3; d++) { i->v(b)(d)=der(d); }
+    }
+  }
+
+  int nE=(int)((Emax-Emin)/dE);
+  Array<rMatrix3d> sigma(nE);
+  Array<Real> trsigma(nE);
+  Array<rMatrix3d> vel(nE);
+  Array<Real> dos(nE);
+  for (int n=0; n<nE; n++) {
+    sigma(n).zero();
+    vel(n).zero();
+    trsigma(n)=0.;
+    dos(n)=0.;
+  }
+  i.init(E_list);
+  for (; i; i++) {
+    for (int b=0; b<nb_bands; b++) {
+      int n=(int)((i->band(b)-Emin)/dE);
+      if (n>=0 && n<nE) {
+	trsigma(n)+=norm2(i->v(b));
+	for (int d1=0; d1<3; d1++) {
+	  for (int d2=0; d2<3; d2++) {
+	    sigma(n)(d1,d2)+=i->v(b)(d1)*i->v(b)(d2);
+	    dos(n)+=1.;
+	  }
+	}
+      }
+    }
+  }
+  for (int n=0; n<nE; n++) {
+    logfile << Emin+dE*(Real)n << " " << dos(n) << " " << trsigma(n) << endl;
+  }
+}
diff --git a/src/simplexize.c++ b/src/simplexize.c++
new file mode 100644
index 0000000..2ca12b8
--- /dev/null
+++ b/src/simplexize.c++
@@ -0,0 +1,535 @@
+#include <fstream.h>
+#include "getvalue.h"
+#include "version.h"
+#include "integer.h"
+#include "linalg.h"
+#include "meshutil.h"
+
+template<class T>
+ostream& operator << (ostream &s, const LinkedList<T> &a) {
+  s << a.get_size() << endl;
+  LinkedListIterator<T> i(a);
+  for (; i; i++) {
+    s << *i << endl;
+  }
+  return s;
+}
+
+void debug_mesh(const LinkedList<Array<int> > & polylist, const Array<Array<Real> > &pts) {
+  ofstream file("mesh.out");
+  LinkedListIterator<Array<int> > it(polylist);
+  for (;it; it++) {
+    ofstream last("lastpoly.out");
+    for (int i=0; i<it->get_size(); i++) {
+      for (int ii=0; ii<i; ii++) {
+	for (int j=0; j<pts((*it)(0)).get_size(); j++) {
+	  file << pts((*it)(i))(j) << " ";
+	  last << pts((*it)(i))(j) << " ";
+	}
+	file << endl;
+	last << endl;
+	for (int j=0; j<pts((*it)(0)).get_size(); j++) {
+	  file << pts((*it)(ii))(j) << " ";
+	  last << pts((*it)(ii))(j) << " ";
+	}
+	file << endl;
+	file << endl;
+	file << endl;
+	last << endl;
+	last << endl;
+	last << endl;
+      }
+    }
+  }
+}
+
+void find_perp_to_vector_array(Array<Real> *pperp, const Array<Array<Real> > & v) {
+  int dim=v(0).get_size();
+  pperp->resize(dim);
+  Array2d<Real> B(dim,dim),iB;
+  for (int i=0; i<dim-1; i++) {
+    for (int j=0; j<dim; j++) {
+      B(i,j)=v(i)(j);
+    }
+  }
+  for (int j=0; j<dim; j++) {
+    B(dim-1,j)=uniform01()-0.5;
+  }
+  invert_matrix(&iB,B);
+  for (int i=0; i<dim; i++) {
+    (*pperp)(i)=iB(i,dim-1);
+  }
+  normalize(pperp);
+}
+
+int calc_circumsphere(Array<Real> *pcenter, Real *pradius2, const Array<Array<Real> > &pts) {
+  int dim=pts(0).get_size();
+  int nbpts=pts.get_size();
+  Array2d<Real> A(dim,dim);
+  Array<Real> v(dim);
+  for (int i=0; i<nbpts-1; i++) {
+    Array<Real> delta;
+    diff(&delta,pts(i+1),pts(i));
+    set_row(&A,delta,i);
+    v(i)=(norm2(pts(i+1))-norm2(pts(i)))/2.;
+  }
+  if (nbpts<dim+1) {
+    Array2d<Real> B,iB;
+    Array<Real> u(dim);
+    B=A;
+    for (int i=0; i<dim; i++) {
+      B(dim-1,i)=uniform01()-0.5;
+    }
+    invert_matrix(&iB,B);
+    for (int i=0; i<dim; i++) {
+      u(i)=iB(i,dim-1);
+      A(dim-1,i)=u(i);
+    }
+    v(dim-1)=inner_product(u,pts(0));
+  }
+  else if (nbpts != dim+1) {
+    ERRORQUIT("wrong dimensions in calc_circumsphere");
+  }
+  solve_linsys(&A,&v);
+  *pcenter=v;
+  Array<Real> r;
+  diff(&r,pts(0),*pcenter);
+  *pradius2=norm2(r);
+  return 1;
+}
+
+class SideFlag {
+public:
+  int done;
+  Array<int> ipts;
+  Array<Real> forward;
+  SideFlag(void): done(0),ipts(0),forward(0) {}
+  SideFlag(int _done, const Array<int>& _ipts): done(_done),ipts(_ipts),forward(0) {}
+};
+
+void debug_side(const LinkedList<SideFlag > & edgelist, const Array<Array<Real> > &pts) {
+  ofstream file("normal.out");
+  ofstream filedone("done.out");
+  LinkedListIterator<SideFlag> it(edgelist);
+  for (; it; it++) {
+    Array<Real> center;
+    center=pts(it->ipts(0));
+    for (int i=1; i<it->ipts.get_size(); i++) {
+      sum(&center,center,pts(it->ipts(i)));
+    }
+    product(&center,center,1./(Real)(it->ipts.get_size()));
+    for (int j=0; j<center.get_size(); j++) {
+      filedone << center(j) << " ";
+    }
+    filedone << it->done << endl;
+    if (it->forward.get_size()!=0) {
+      Array<Real> endarrow;
+      sum(&endarrow,center,it->forward);
+      for (int j=0; j<center.get_size(); j++) {
+	file << center(j) << " ";
+      }
+      file << endl;
+      for (int j=0; j<center.get_size(); j++) {
+	file << endarrow(j) << " ";
+      }
+      file << endl;
+      file << endl;
+      file << endl;
+    }
+  }
+}
+
+class RealIntPair {
+public:
+  Real r;
+  int i;
+  RealIntPair(void): r(0.), i(0) {}
+  RealIntPair(Real _r, int _i): r(_r), i(_i) {}
+};
+
+template<class T>
+class OrderBy_r {
+ public:
+  int operator () (const T& a, const T& b) const {
+    return (a.r<b.r);
+  }
+};
+
+class PointFromCenterIterator {
+  const Array<Array<Real> > &pts;
+  Array<Real> center;
+  Array<RealIntPair> distindex;
+  int curindex;
+public:
+  PointFromCenterIterator(const Array<Array<Real> > &_pts, const Array<Real> &_center): pts(_pts), center(_center), distindex(_pts.get_size()), curindex(0) {
+    for (int i=0; i<pts.get_size(); i++) {
+      Array<Real> d;
+      diff(&d,pts(i),center);
+      distindex(i).r=norm(d);
+      distindex(i).i=i;
+    }
+    sort_array(&distindex,OrderBy_r<RealIntPair>());
+  }
+  void init(void) {curindex=0;}
+  operator void * () {return (void *)(curindex<distindex.get_size() ? 1 : 0);}
+  int operator () (void)  {
+    return distindex(curindex).i;
+  }
+  void operator++(int) {
+    curindex++;
+  }
+};
+
+int find_point_to_add(const SideFlag &side, const Array<Array<Real> > &pts, Real maxr=MAXFLOAT) {
+  Array<Real> midside(pts(side.ipts(0)));
+  for (int i=1; i<side.ipts.get_size(); i++) {
+    sum(&midside,midside,pts(side.ipts(i)));
+  }
+  product(&midside,midside,1./(Real)(side.ipts.get_size()));
+  Array<Array<Real> > polytope(side.ipts.get_size()+1);
+  for (int i=0; i<side.ipts.get_size(); i++) {
+    polytope(i+1)=pts(side.ipts(i));
+    // cerr << "side[" << i << "]=" << side.ipts(i) << endl;
+  }
+  PointFromCenterIterator itpts(pts,midside);
+  for (; itpts; itpts++) {
+    // cerr << "here\n";
+    // cerr << "itpts=" << itpts() << endl;
+    Array<Real> delta;
+    diff(&delta,pts(itpts()),midside);
+    if (norm(delta)>maxr) {return -1;}
+    if ( inner_product(side.forward,delta)>0 && !is_in_array(side.ipts,itpts()) ) {
+      polytope(0)=pts(itpts());
+      // cerr << polytope << endl;
+      Array<Real> center;
+      Real radius2;
+      calc_circumsphere(&center,&radius2, polytope);
+      // cerr << "center=" << center << endl;
+      PointFromCenterIterator jtpts(pts,center);
+      int success=0;
+      for (; jtpts; jtpts++) {
+	if (is_in_array(side.ipts,jtpts()) || jtpts()==itpts()) {
+	  success=1;
+	  break;
+	}
+	Array<Real> delta;
+	diff(&delta,pts(jtpts()),center);
+	// cerr << norm(delta) << "<>" << sqrt(radius2) << endl;
+	if (norm2(delta)<radius2) break;
+      }
+      if (success) {
+	// cerr << "picked" << endl;
+	break;
+      }
+    }
+  }
+  if (!itpts) {return -1;}
+  return itpts();
+}
+
+void calc_forward_vector(Array<Real> *pforward, const Array<int> &sideipts, int ptipts, const Array<Array<Real> > &pts) {
+  int dim=pts(0).get_size();
+  Array<Array<Real> > edge(dim-1);
+  for (int j=0; j<sideipts.get_size()-1; j++) {
+    diff(&(edge(j)),pts(sideipts(j+1)),pts(sideipts(0)));
+  }
+  // cerr << "edge=" << edge << endl;
+  if (sideipts.get_size()<dim) {
+    Array<Array<Real> > planeedge(dim-1);
+    for (int j=0; j<dim-1; j++) {
+      // cerr << "j=" << j << endl;
+      // cerr << sideipts(j) << endl;
+      diff(&(planeedge(j)),pts(sideipts(j)),pts(ptipts));
+    }
+    find_perp_to_vector_array(&(edge(dim-2)),planeedge);
+  }
+  // cerr << "here2\n";
+  find_perp_to_vector_array(pforward,edge);
+  // cerr << "here3\n";
+  Array<Real> testv(dim);
+  diff(&testv,pts(ptipts),pts(sideipts(0)));
+  if (inner_product(testv,*pforward)>0) {
+    product(pforward,*pforward,-1.);
+  }
+}
+
+int add_point_to_mesh(LinkedList<Array<int> > *ppolylist, LinkedList<SideFlag> *psidelist, int pttoadd, SideFlag *pside, const Array<Array<Real> > &pts) {
+  int good=1;
+  LinkedList<SideFlag> newsidelist;
+  for (int i=0; i<pside->ipts.get_size(); i++) {
+    SideFlag *pnewside=new SideFlag();
+    pnewside->ipts=pside->ipts;
+    pnewside->ipts(i)=pttoadd;
+    sort_array(&(pnewside->ipts));
+    pnewside->done=1;
+    calc_forward_vector(&pnewside->forward,pnewside->ipts,pside->ipts(i),pts);
+    LinkedListIterator<SideFlag> itexistside(*psidelist);
+    for (; itexistside; itexistside++) {
+      if ( itexistside->ipts == pnewside->ipts ) break;
+    }
+    newsidelist << pnewside;
+    if (itexistside) {
+      if (itexistside->done!=1) {
+	good=0;
+	// cerr << "Not adding side: done=" << itexistside->done << endl;
+      }
+    }
+  }
+  if (good) {
+    LinkedListIterator<SideFlag> it(newsidelist);
+    while (it) {
+      LinkedListIterator<SideFlag> itexistside(*psidelist);
+      for (; itexistside; itexistside++) {
+	if ( itexistside->ipts == it->ipts ) break;
+      }
+      if (!itexistside) {
+	// cerr << "side added\n";
+	(*psidelist) << newsidelist.detach(it);
+      }
+      else {
+	itexistside->done=2;
+	itexistside->forward.resize(0);
+	it++;
+      }
+    }
+    pside->done=2;
+    pside->forward.resize(0);
+    Array<int> *ppoly=new Array<int>(pside->ipts.get_size()+1);
+    (*ppoly)(0)=pttoadd;
+    for (int i=0; i<pside->ipts.get_size(); i++) {
+      (*ppoly)(i+1)=pside->ipts(i);
+    }
+    // cerr << "POLY" << (*ppoly) << endl;
+    sort_array(ppoly);
+    (*ppolylist) << ppoly;
+    return 1;
+  }
+  else {
+    pside->done=-1;
+    pside->forward.resize(0);
+    return 0;
+  }
+}
+
+void create_mesh(LinkedList<Array<int> > *ppolylist, const Array<Array<Real> > &pts, int fulldim, Real maxr) {
+  LinkedList<SideFlag> sidelist;
+  int dim=pts(0).get_size();
+  if (pts.get_size()<dim+fulldim) return;
+  Array<int> *ppoly=new Array<int>(dim+fulldim);
+  Array<Real> acc(pts(0));
+  (*ppoly)(0)=0;
+  for (int n=1; n<ppoly->get_size(); n++) {
+    Array<Real> avg;
+    product(&avg,acc,1./(Real)n);
+    PointFromCenterIterator itpts(pts,avg);
+    while (1) {
+      itpts++;
+      int i;
+      for (i=0; i<n; i++) {
+	if ((*ppoly)(i)==itpts()) break;
+      }
+      if (i==n) break;
+    }
+    (*ppoly)(n)=itpts();
+    sum(&acc,acc,pts(itpts()));
+  }
+  {
+    Array<Real> center;
+    Real radius2;
+    Array<Array<Real> > mypts(ppoly->get_size());
+    for (int i=0; i<mypts.get_size(); i++) {
+      mypts(i)=pts((*ppoly)(i));
+    }
+    calc_circumsphere(&center,&radius2,mypts);
+    PointFromCenterIterator jtpts(pts,center);
+    for (;jtpts; jtpts++) {
+      Array<Real> delta;
+      diff(&delta,pts(jtpts()),center);
+      if (norm2(delta)>radius2) break;
+      // cerr << "bad point: " << jtpts() << " " << norm(delta) << " " << sqrt(radius2) << endl;
+    }
+  }
+  (*ppolylist) << ppoly;
+
+  // cerr << "poly= ";
+  // cerr << *ppoly << endl;
+
+  for (int n=0; n<ppoly->get_size(); n++) {
+    SideFlag *pside=new SideFlag();
+    pside->ipts.resize(ppoly->get_size()-1);
+    for (int i=0; i<ppoly->get_size()-1; i++) {
+      pside->ipts(i)=(*ppoly)(i+(i>=n ? 1:0));
+    }
+    sort_array(&(pside->ipts));
+    calc_forward_vector(&(pside->forward),pside->ipts,(*ppoly)(n),pts);
+    pside->done=1;
+    sidelist << pside;
+    // cerr << "side= ";
+    // cerr << pside->ipts << endl;
+    // cerr << pside->forward << endl;
+  }
+  // debug_mesh(*ppolylist,pts);
+  // debug_side(sidelist,pts);
+  // cerr << "done 1st poly\n";
+
+  int didsome;
+  do {
+    LinkedListIterator<SideFlag> itside(sidelist);
+    didsome=0;
+    for (; itside; itside++) {
+      if (itside->done==1) {
+	// cerr << itside->ipts << endl;
+	int pttoadd=find_point_to_add(*itside,pts,maxr);
+	// cerr << "add=" << pttoadd << endl;
+	if (pttoadd==-1) {
+	  itside->done=-1;
+	}
+	else {
+	  add_point_to_mesh(ppolylist,&sidelist, pttoadd,itside,pts);
+	  // debug_mesh(*ppolylist,pts);
+	  // debug_side(sidelist,pts);
+	  Real tmp;
+	  didsome=1;
+	}
+      }
+    }
+  } while (didsome);
+}
+
+int remove_nearby(Array<Array<Real> > *ppts, const Array<Array<Real> > &orgpts, Real cutoff) {
+  int ret=1;
+  Real cutoff2=sqr(cutoff);
+  LinkedList<Array<Real> > list;
+  for (int i=0; i<orgpts.get_size(); i++) {
+    int j;
+    for (j=0; j<i; j++) {
+      Array<Real> delta;
+      diff(&delta,orgpts(i),orgpts(j));
+      if (inner_product(delta,delta)<cutoff2) {
+	ret=0;
+	break;
+      }
+    }
+    if (j==i) {
+      list << new Array<Real>(orgpts(i));
+    }
+  }
+  LinkedList_to_Array(ppts,list);
+  return ret;
+}
+
+char *helpstring="Insert more help here";
+
+int main(int argc, char *argv[]) {
+  // parsing command line. See getvalue.hh for details;
+  char *tabfilename="tab.in";
+  //  Real maxd=0.;
+  Real color=0;
+  Real rmax=0.1;
+  Real rmin=1e-3;
+  int sigdig=5;
+  char *exporter_label="vtk";
+  int doline=0;
+  int nofixnormal=0;
+  int backface=0;
+  int dohelp=0;
+  int dummy=0;
+  AskStruct options[]={
+    {"","Simplexize " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-t","Input table file",STRINGVAL,&tabfilename},
+    //{"-md","Max distance between points of the same surface",REALVAL,&maxd},
+    {"-col","Color",REALVAL,&color},
+    {"-rmax","Maximum radius of curvature",REALVAL,&rmax},
+    {"-rmin","Minimum distance between points kept",REALVAL,&rmin},
+    {"-l","Plot lines",BOOLVAL,&doline},
+    //{"-nfn","do Not fix Normal vector",BOOLVAL,&nofixnormal},
+    //{"-bf","generate back face",BOOLVAL,&backface},
+    {"-sig","Number of significant digits printed (default: 5)",INTVAL,&sigdig},
+    {"-ef","Export format (default: vtk)",STRINGVAL,&exporter_label},
+    {"-h","Display more help",BOOLVAL,&dohelp},
+    {"-d","Use all default values",BOOLVAL,&dummy}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+
+  if (!check_plug_in(MeshExporter(),exporter_label)) {
+    // cerr << exporter_label << endl;
+    ERRORQUIT("Unknown export format");
+  }
+  MeshExporter *pexporter=GenericPlugIn<MeshExporter>::create(exporter_label);
+
+
+  cout.setf(ios::fixed);
+  cout.precision(sigdig);
+
+  Array<Array<Real> > rawpts;
+  if (strcmp(tabfilename,"-")==0) {
+    read_table(&rawpts,cin,1);
+  }
+  else {
+    ifstream tabfile(tabfilename);
+    if (!tabfile) ERRORQUIT("Unable to open table file");
+    read_table(&rawpts,tabfile,1);
+  }
+
+  // Array<Array<Real> > allpts;
+  LinkedList<rVector3d> listpts3;
+  LinkedList<Array<int> > allpoly;
+
+  if (doline) {
+    int idx=0;
+    for (int begi=0; begi<rawpts.get_size(); begi++) {
+      int endi=begi;
+      int reali=idx;
+      while (endi<rawpts.get_size() && rawpts(endi).get_size()>0) endi++;
+      for (int i=begi; i<endi; i++) {
+	rVector3d *pv=new rVector3d();
+	Array_to_FixedVector(pv,rawpts(i));
+	listpts3 << pv;
+	idx++;
+      }
+      int numi=endi-begi;
+      for (int i=0; i<numi; i++) {
+	for (int j=i+1; j<numi; j++) {
+	  Array<int> *pline=new  Array<int>(2);
+	  (*pline)(0)=reali+i;
+	  (*pline)(1)=reali+j;
+	  allpoly << pline;
+	}
+      }
+      begi=endi;
+    }
+  }
+  else {
+    int surfbeg=0;
+    while (surfbeg<rawpts.get_size()) {
+      int surfend=surfbeg;
+      while (surfend<rawpts.get_size() && rawpts(surfend).get_size()>0) surfend++;
+      Array<Array<Real> > pts;
+      extract_elements(&pts, rawpts,surfbeg,surfend-1);
+      
+      remove_nearby(&pts, pts,rmin);
+      LinkedList<Array<int> > poly;
+      create_mesh(&poly, pts,0,rmax);
+      Array<rVector3d> pts3;
+      ArrayArray_to_ArrayFixedVector(&pts3,pts);
+      
+      combine_mesh(&listpts3,&allpoly, pts3,poly);
+      // cerr << "surfend= " << surfend << endl;
+      // cerr << "meshptssize= " << listpts3.get_size() << endl;
+      // cerr << "meshpolysize= " << allpoly.get_size() << endl;
+      surfbeg=surfend+1;
+    }
+  }
+  Array<Real> colors(1);
+  colors(0)=color;
+  Array<rVector3d> allpts3;
+  LinkedList_to_Array(&allpts3,listpts3);
+  pexporter->write(cout,allpts3,allpoly,colors);
+}
diff --git a/src/skelread.c++ b/src/skelread.c++
new file mode 100644
index 0000000..39d1632
--- /dev/null
+++ b/src/skelread.c++
@@ -0,0 +1,76 @@
+#include <fstream>
+#include "parse.h"
+#include "getvalue.h"
+#include "version.h"
+
+// write extra help as plain text in *.hlp
+extern char *helpstring;
+
+int main(int argc, char *argv[]) {
+  // parsing command line. See getvalue.hh for details;
+  char *latfilename="lat.in";
+  char *strfilename="str.out";
+  Real r=0;
+  int n=0;
+  int b=0;
+  int sigdig=5;
+  int dohelp=0;
+  int dummy=0;
+  AskStruct options[]={
+    {"","Skeleton for atat-like codes " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-h","Display more help",BOOLVAL,&dohelp},
+    {"-l","Input file defining the lattice (Default: lat.in)",STRINGVAL,&latfilename},
+    {"-s","Input file defining the structure (Default: str.out)",STRINGVAL,&strfilename},
+    {"-r","A real parameter",REALVAL,&r},
+    {"-n","An integer parameter",INTVAL,&n},
+    {"-b","A boolean parameter",BOOLVAL,&b},
+    {"-sig","Number of significant digits printed (Default: 5)",INTVAL,&sigdig},
+    {"-d","Use all default values",BOOLVAL,&dummy}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+
+  cout.setf(ios::fixed);
+  cout.precision(sigdig);
+  cout << r << endl;
+  cout << n << endl;
+  cout << b << endl;
+
+  // parsing lattice and structure files. See parse.hh for detail;
+  Structure lat;
+  Array<Arrayint> labellookup;
+  Array<AutoString> label;
+  rMatrix3d axes;
+  {
+    ifstream latfile(latfilename);
+    if (!latfile) ERRORQUIT("Unable to open lattice file");
+    parse_lattice_file(&lat.cell, &lat.atom_pos, &lat.atom_type, &labellookup, &label, latfile, &axes);
+    wrap_inside_cell(&lat.atom_pos,lat.atom_pos,lat.cell);
+  }
+
+  Structure str;
+  {
+    ifstream strfile(strfilename);
+    if (!strfile) ERRORQUIT("Unable to open structure file");
+    parse_structure_file(&str.cell, &str.atom_pos, &str.atom_type, label, strfile, NULL);
+    wrap_inside_cell(&str.atom_pos,str.atom_pos,str.cell);
+  }
+
+  // str.atom_type are indices into label;
+  write_structure(str,label,axes,cout,0);
+
+  // str.atom_type converted to indices into labellookup;
+  fix_atom_type(&str, lat,labellookup,0);
+  write_structure(str,lat,labellookup,label,axes,cout,0);
+
+  // if space group needed;
+  SpaceGroup spacegroup;
+  spacegroup.cell=lat.cell;
+  find_spacegroup(&spacegroup.point_op,&spacegroup.trans,lat.cell,lat.atom_pos,lat.atom_type);
+}
diff --git a/src/sortatoms b/src/sortatoms
new file mode 100755
index 0000000..8329d1d
--- /dev/null
+++ b/src/sortatoms
@@ -0,0 +1,4 @@
+#!/bin/csh
+awk '{if (split($0,a)==4) {print $0 > "tosort.tmp"} else {print $0;}}'
+sort -k 4 tosort.tmp
+rm tosort.tmp
diff --git a/src/splitjob.c++ b/src/splitjob.c++
new file mode 100644
index 0000000..d918a9f
--- /dev/null
+++ b/src/splitjob.c++
@@ -0,0 +1,31 @@
+#include <stdio.h>
+#include <mpi.h>
+#include <stdlib.h>
+#include <fstream.h>
+#include "misc.h"
+
+main(int argc, char **argv)
+{
+    int numproc, my_id;
+    MPI_Status status;
+
+    MPI_Init(&argc, &argv);
+    MPI_Comm_size(MPI_COMM_WORLD, &numproc);
+    MPI_Comm_rank(MPI_COMM_WORLD, &my_id);
+
+    char buf[MAX_LINE_LEN];
+    char c;
+    ifstream file(argv[1]);
+    for (int i=0; file; i++) {
+	file.get(buf,MAX_LINE_LEN-1);
+	file.get(c);
+	if (strlen(buf)==0) break;
+	if ((i%numproc)==my_id) {
+	  cout << "splitjob: Process " << my_id+1 << " of " << numproc << " is running " << buf << endl;
+	  system(buf);
+	}
+    }
+
+    MPI_Barrier(MPI_COMM_WORLD);
+    MPI_Finalize();
+}
diff --git a/src/sqs2tdb b/src/sqs2tdb
new file mode 100755
index 0000000..2f1229a
--- /dev/null
+++ b/src/sqs2tdb
@@ -0,0 +1,1002 @@
+#!/usr/bin/perl
+
+#use strict;
+
+# Initial setup of global variables
+
+# read config file to know where atat directory is
+my $atatdir;
+BEGIN {
+    open(my $cf,"<",join('/',$ENV{"HOME"},".atat.rc")) or die "Can't open ~/.atat.rc\n";
+    $atatdir = <$cf>;
+    chomp $atatdir;
+    $atatdir =~ s/.*atatdir\s*=\s*//g;
+    our $libdir = join('',$atatdir,"/src");
+}
+
+# load libraries from atat/src/
+
+use lib $libdir;
+
+use Permutor;
+use PowerSet;
+use PowerSet 'powerset';
+
+#process command line
+
+my %cmdline; #this will contained all command line options, hashed by the option name (e.g. -l, etc.)
+for (my $i=0; $i<@ARGV; $i++) {
+    my @opt = split /=/, $ARGV[$i];
+    if ( @opt == 1 ) {$opt[1]=1}
+    $cmdline{$opt[0]}=$opt[1];
+}
+
+# end of global var setup
+# go the "Main" section below
+
+#subroutine to setup a directory of the SQS database (-mk option)
+sub makemanysqs() {
+    if (! -e "sqsgen.in") {# if input file does not exist create a template for user to edit
+	print qq{
+Please create a sqsgen.in file of the form (for example):
+level=0	a=1		b=1		[...]
+level=1	a=1		b=0.5,0.5	[...] 
+level=1	a=0.5,0.5 	b=1		[...]
+level=2	a=0.5,0.5	b=0.5,0.5	[...]
+[...]
+where a,b,... would the wyckoff positions for each site (append a number if two different sites have the same letter)
+and where the concentration could have more than two values (e.g. 0.33333,0.33333,0.33333).
+You will still need to run mcsqs in each subdirectory created that has fractional occupation.
+};
+        print join("","See ",$atatdir,"/","data/sqsdb/"," for examples.");
+        exit;
+    }
+    open(my $fh,"<","sqsgen.in") or die "Unable to open gensqs.in"; # to read sqs compositions, one per line
+    while (<$fh>) {
+	chomp;
+	my $dirname=$_; # will contain sqs directory name
+	my @cols = split /\s+/, $_ ; # split by whitespace separated columns
+	my @levs = split /=/, $cols[0]; # sqs level is in 1st column
+	my %siteocc; #will contain concentrations for each site, hashed by site wyckoff name
+	for (my $i=1; $i<@cols; $i++) { # loop over sites (i.e. columns 2,3,...) to get concentrations
+	    my @rawsite = split /=/, $cols[$i]; # split site=concentration_list
+	    my $atom="A"; # atom labels start at A
+	    my @allconc = split /,/, $rawsite[1]; # parse coma-separated concentrations
+	    @allconc = reverse sort @allconc; # sort from highest to lowest concentration
+	    $siteocc{$rawsite[0]}=""; # will contain a string of all occupations (concentrations) for current site
+	    for (my $at=0; $at<@allconc; $at++) { #loop over concentrations for current site
+		my $com="";              # put comas only between items
+		if ($at > 0) {$com=",";} #
+		$siteocc{$rawsite[0]}=join('',$siteocc{$rawsite[0]},$com,$rawsite[0],"_",$atom,"=",$allconc[$at]); # append site_atom=conc
+		$atom++; # A,B,C,...
+	    }
+	}
+	$dirname =~ s/^\s*level/lev/; #cleanup directory name level->lev
+	$dirname =~ s/\s+/_/g;        # whitespaces to _
+	$dirname =~ s/^/sqsdb_/;      # sqsdb_ prefix
+	print $dirname,"\n"; # report directory being made
+	mkdir $dirname;
+	{
+            # open unit cell structure
+	    open(my $sf,"<","rndstr.skel") or die "Can't open rndstr.skel (should contain unit cell of structure in ATAT format with lowercase Wyckoff position as atom names)";
+	    open(my $of,">",join('/',$dirname,"rndstr.in")); # will contain the input file for mcsqs
+	    while (<$sf>) {
+		chomp;
+		my @cols = split /\s+/, $_ ; # split each line by whitespace-separated columns
+		if ( $cols[3] =~ /[a-z]/ ) { # if line has an atom label in colunm 4
+		    print $of $cols[0]," ",$cols[1]," ",$cols[2]," ",$siteocc{$cols[3]},"\n"; # replace wykoff site name with list of all concentrations for site
+		}
+		else {
+		    print $of $_,"\n"  ; #otherwise copy line as is
+		}
+	    }
+	}
+    }
+    system("cd sqsdb_lev=0_*; cellcvrt -ro < rndstr.in  >| bestsqs.out"); # special case: for end members no need to generate sqs: just copy unit cell
+}
+
+#subroutine to copy sqs from database to current directory
+sub copysqs() {
+    #find where to get sqs from (from -l command-line option )
+    my $sqsdbdir=join("",$atatdir,"/","data/sqsdb/",$cmdline{"-l"});
+
+    #if a master species.in file in give in current directory, read it
+    my $masterspecies="";
+    {
+	if (-e "species.in") {
+	    open(my $sh,"<","species.in");
+	    $masterspecies=<$sh>;
+	    chomp $masterspecies;
+	}
+    }
+    if (exists $cmdline{"-sp"}) {
+	$masterspecies=$cmdline{"-sp"};
+	if (! -e "species.in") {
+	    open(my $sh,">","species.in");
+	    print $sh $masterspecies . "\n";
+	}
+    }
+
+    if (! $masterspecies eq "") {
+	print "Using species: ",$masterspecies,"\n";
+    }
+
+    #make a string with list of (Wyckoff) sites in sqs, each followed with "=" and master list of species (elements)
+    my $specskel;
+    {
+	open(my $fh,"<",join("",$sqsdbdir,"/sqsgen.in")) or die "can't open sqsgen.in \n";
+	$specskel=<$fh>;
+	$specskel =~ s/^level[^\s]*[\s]*//g;
+	$specskel =~ s/=[0-9.,+-]*/=$masterspecies/g;
+    }
+    
+    #create directory and template species.in file if nonexistant and exit.
+    if (!chdir($cmdline{"-l"})) {
+	mkdir($cmdline{"-l"});
+	chdir($cmdline{"-l"});
+	open(my $sf,">","species.in");
+	print $sf $specskel;
+	print "Edit the file ",$cmdline{"-l"},"/species.in (if needed) and rerun the same command.\n";
+	exit;
+    }
+
+    #read the species.in file (were now are in the subdirectory given by -l option)
+    my @sites; #will contain array of all sites (a site is a sublattice in CALPHAD nomenclature)
+    my %spec;  #each entry (hashed by site name from @sites) will contain a reference to an array of the species on each site
+    my %perm;  #each entry (hashed by site name from @sites) will point to an object that generates all permutation on species on a site
+    {
+	my @rawsite ;
+	open(my $sf,"<","species.in") or die "can't open species.in";
+	@rawsite = split /\s+/, <$sf>;   # the different sites are whitespace separated
+	for (my $s=0; $s<@rawsite; $s++) {  # for each site, parse the species
+	    my @asitespec = split /=/ , $rawsite[$s] ; #split site=species
+	    my $site=$asitespec[0];
+	    @sites=(@sites,$site); #grow array of sites
+	    $spec{$site} = [ split /,/ , $asitespec[1] ]; #record the array of species for current site
+	    $perm{$site} = new List::Permutor @{$spec{$site}}; #make permuter object for current site
+	}
+    }
+    #read the multiplicities from sqsdb of each site and place them in mult.in
+    {
+        open(my $mh,">","mult.in");
+        foreach my $s ( @sites ) { #loop over sites
+	    open(my $sh,join('',$sqsdbdir,"/rndstr.skel")); #this file contains all sites (with equivalent sites repeated)
+            my $m=0;
+	    while (<$sh>) {
+		my @cols=split /\s+/, $_;
+		if ($cols[3] eq $s) {$m++;} #count number of time site $s appears
+	    }
+            print $mh $s,"=",$m,"\t";
+        }
+        print $mh "\n";
+    }
+    
+    #read in the wyckoff sites of the sqs that are equivalent by symmetry (only happens in simple structures, e.g. B2)
+    my @equivsite; #this will contain an array of statements of equivalence between wyckoff positions, e.g. a=b,c=b
+    {
+	if (-e "$sqsdbdir/equiv.in") {
+	    open(my $eh,"<","$sqsdbdir/equiv.in");
+	    while (<$eh>) {
+		chomp;
+		push @equivsite,$_; #add new entry to array
+	    }
+	}
+    }
+
+    #read the different sqs in the db
+    my @sqslist=(); #this will contain names of all unique sqs
+    # this file list all available sqs compositions
+    open(my $fh,"<",join("",$sqsdbdir,"/sqsgen.in")) or die "can't open sqsgen.in \n";
+    while (<$fh>) { #loop over sqs
+	chomp;
+	# each line contain sqs level followed by site=compo,compo,... (repeated for each site)
+	my $dirdbname=$_; # will contain the sqs directory name to copy form the database
+	my @cols = split /\s+/, $_ ; #level and sites are whitespace separated
+	my @levs = split /=/, @cols[0]; # split level=number
+	if ($levs[1] <= $cmdline{"-lv"}) { # if level is below what specified by -lv command line option
+	    my %siteocc; # this will contain references to arrays of the occupations (compositions) for each site, hashed by site name
+	    for (my $i=1; $i<@cols; $i++) { # loop over all sites
+		my @arawsite = split /=/, @cols[$i]; #split into site name and composition list
+		my @allconc = split /,/, @arawsite[1]; #parse composition list and put into array
+		@allconc = reverse sort @allconc; # by convention list higher composition first
+		$siteocc{@arawsite[0]}=[ @allconc ]; # record all occupations for this site
+	    }
+	    #cleanup and make directory name
+	    $dirdbname =~ s/^\s*level/lev/;
+	    $dirdbname =~ s/\s+/_/g;
+	    $dirdbname =~ s/^/sqsdb_/;
+	    
+	    #check if the current sqs does not have too many possible occupations for the given number of species, at each site
+	    my $nbok=1;
+	    foreach my $site ( @sites ) {
+		if ( @{$spec{$site}} < @{$siteocc{$site}}) {$nbok=0; last;}
+	    }
+	    #if the nb of occupation and species are ok
+	    if ($nbok) {
+		while (1) { #loop over permutations of the species on each site
+		    #        this is needed if the number of species in the database sqs is smaller than the nb of species desired
+		    #        example: A,B,C alloy with binary sqs => need sqs for A,B and B,C and A,C
+		    #make sqs name in the calculation directory
+		    my $sqsname=""; # will contain the name of the sqs calc directory
+		    foreach my $site (@sites) {
+			my @aspec=$perm{$site}->peek; # get all species for that site in the current permutation order
+			my @speclist=();
+			for (my $i=0; $i<@{$siteocc{$site}}; $i++) {
+			    # add an entry of the form site_specie=occupation
+			    @speclist = (@speclist,join('',$site,"_",$aspec[$i],"=",@{$siteocc{$site}}[$i]));
+			}
+			@speclist = sort @speclist; #put wyckoff sites in alphabetical order
+			$sqsname=join(',',$sqsname,join(',',@speclist));
+		    }
+		    $sqsname =~ s/^,//; # remove extra , in front
+		    #sqsname now completed, except for prefix
+
+		    my $onespeconly=1; # flag that will indicate if it is an end member that might reduce to a simpler parent lattice
+		    my $onespecname=""; # will contain name of species on simpler parent lattice
+		    if (@sites==1) {$onespeconly=0;} # if only one sublattice cannot be equivalent to higher symmetry phase
+		    else {
+			foreach my $site (@sites) {
+			    my @aspec=$perm{$site}->peek; # get all species for that site in the current permutation order
+			    # this block checks if the end member reduces to a simpler known parent lattice
+			    if (@{$siteocc{$site}}>1) { # only one specie one sublattice?
+				$onespeconly=0; #no: cannot be simple lat
+			    }
+			    else {
+				if ( $onespecname eq "" ) {
+				    $onespecname=$aspec[0]; # first time around, store specie name on 1st sublattice
+				}
+				else { # next time around, check if the same specie is on the other sublattices
+				    if ( $onespecname ne $aspec[0] ) {$onespeconly=0;} # if not, cannot reduce to simpler lattice
+				}
+			    }
+			}
+		    }
+
+		    # now check if that sqs is not equivalent to another one under permutation of equivalent sites
+		    my $alreadylisted=0; #flag to indicate the sqs is redundant
+		    my $sqspermname=""; #will contain various sqs with sites permuted
+		    my $equivpowset = new Data::PowerSet(@equivsite); #we will select arbitrary subsets of site equivalence relations
+		    while (my $equivon= $equivpowset->next) { #loop over subset of site equiv relations
+			my %mapsite; # will contain how each wyckoff site is mapped onto another
+			for my $s (@sites) {$mapsite{$s}=$s;} #initialize identity mapping
+			for my $ss (@$equivon) { # loop over equivalences
+			    my $a=$ss;
+			    $a =~ s/=.*//g; # site a is before =
+			    my $b=$ss;
+			    $b =~ s/.*=//g; # site b is after =
+			   $mapsite{$a}=$b; # record permutation of those sites
+			   $mapsite{$b}=$a; 
+			}
+			$sqspermname=""; # will contain sqs name with permuted sites
+			foreach my $oldsite (@sites) { #loop over sites before permutation
+			    my $site=$mapsite{$oldsite}; #permuted site name
+			    my @aspec=$perm{$site}->peek; #get species for that site
+			    my @speclist=(); #construct sqs name as before
+			    for (my $i=0; $i<@{$siteocc{$site}}; $i++) {
+				@speclist = (@speclist,join('',$oldsite,"_",$aspec[$i],"=",@{$siteocc{$site}}[$i])); #use old site label with occupations of permuted site
+			    }
+			    @speclist = sort @speclist; # wyckoff sites in alphabet order
+			    $sqspermname=join(',',$sqspermname,join(',',@speclist));
+			}
+			$sqspermname =~ s/^,//;
+			#sqspermname now completed
+			#print  $sqspermname,"\n";
+			if ( grep(/^$sqspermname$/, @sqslist) == 1 ) {$alreadylisted=1; last;} # if permuted site sqs was already in list
+		    }
+		    #print $alreadylisted,"\n";
+		    #print "list=\n",join("\n",@sqslist),"\nend\n";
+		    if ( grep(/^$sqsname$/, @sqslist) == 0 ) { #if (unpermuted) sqs is not in list
+			push @sqslist,$sqsname; # add to list
+			my %subatom; # will contain which to put in which site (hashed by wyckoff_x where x=A,B,C,... the generic atom names in sqs db)
+			foreach my $site (@sites) { #loop over sites
+			    my @aspec=$perm{$site}->peek; # species for current permutation
+			    for (my $atom="A", my $i=0; $i < @{$siteocc{$site}}; $atom++, $i++) {
+				$subatom{join("_",$site,$atom)}=$aspec[$i]; #set, e.g., subatom{"b_A"}="Cu"
+			    }
+			}
+			# put prefix and create dir
+			$sqsname = "sqs_lev=" . $levs[1] . "_" . $sqsname;
+			mkdir($sqsname);
+			if ( $alreadylisted == 1 ) { #if equivalent to permuted sqs, write a link to it
+			    open(my $lh,">","$sqsname/link");
+			    print $lh "sqs_lev=" . $levs[1] . "_" . $sqspermname . "\n";
+			}
+			else { #otherwise copy all files needed for calc
+			    if ( ! -e "$sqsname/str.out" ) { #only do if didn't exist before
+				print "Preparing ",$sqsname," directory\n";
+				{
+				    open(my $sqsf,">",join("",$sqsname,"/str.in")) or die "Can't open str.in\n"; #destination file
+				    open(my $dbf,"<",join("",$sqsdbdir,"/",$dirdbname,"/bestsqs.out")) or die "Can't open bestsqs.out file.\n"; #origin file from database
+				    while (<$dbf>) { #loop over lines in origin file
+					chomp;
+					my @cols = split /\s/, $_ ; #split into columns
+					if ( $cols[3] =~ /[a-z]/ ) { #if 4th column contains a site, replace it by the correct atom from subatom
+					    print $sqsf $cols[0]," ",$cols[1]," ",$cols[2]," ",$subatom{$cols[3]},"\n";
+					}
+					else { # otherwise copy as is
+					    print $sqsf $_,"\n";
+					}
+				    }
+				}
+				# check if structure has higher symmetry after sites are decorated
+				my $hisym=0;
+				{
+				    open(my $osf,join("","cellcvrt -sym < ",$sqsdbdir,"/",$dirdbname,"/bestsqs.out | head -n 1 |"));
+				    my $osym=<$osf>;
+				    chomp $osym;
+				    open(my $fsf,join("","cellcvrt -sym < ",$sqsname,"/str.in |& grep -v Warning | head -n 1 |"));
+				    my $fsym=<$fsf>;
+				    chomp $fsym;
+				    if ( $osym < $fsym ) {
+					print "Equivalent to another high-symmetry structure: ",$sqsname,"\n";
+					$hisym=1;
+				    }
+				    #print "sym= ",$osym," ",$fsym," ",$hisym,"\n";
+                                }
+				if ($hisym) {
+				    open(my $bf,">",$sqsname ."/bump");
+                                    print $bf "";
+				}
+				# isotropically stretch str.in so that atoms just touch and put in str.out
+				my $cmd=join("","nntouch -l=",$sqsname,"/str.in -r=",$atatdir,"/data/radii.in >| ",$sqsname,"/str.out");
+				system($cmd);
+				if ($levs[1]==0) {  # for end members also write "endmem" file as a flag
+				    open (my $emf,">",join("",$sqsname,"/endmem"));
+				    print $emf "";
+				}
+				if ($onespeconly == 1) { # if this end member can be reduced to a simpler lattice
+				    if (open(my $plf,"<",$sqsdbdir . "/" . "parentlat.in")) { #check if this simpler lattice is known in the sqs db
+					my $linkto=<$plf>; # read lattice and partial structure name (e.g. FCC_A1/sqs_lev=0_a_)
+					chomp $linkto;     
+					$linkto = $linkto . $onespecname . "=1"; # add specie name to partial structure name
+					open(my $lf,">",$sqsname ."/link"); # write a suitable link file
+					print $lf $linkto . "\n";
+					print "link to parent lattice: " . $linkto . "\n"; # notify user
+				    }
+				}
+				else { # if not known, then needs to be computed
+				    open (my $wf,">",join("",$sqsname,"/wait")); #write "wait" file as a flag to mark as "to be computed"
+				    print $wf "";
+				}
+			    }
+			}
+		    }
+		    # increment to the next permutation of species
+		    my $doneperm=1;
+		    foreach my $a ( @sites ) { #try to permute one site at the time
+			my @set = $perm{$a}->next ;
+			if ( $perm{$a}->peek ) {$doneperm=0; last;} #stop as soon as one permutation was possible
+			$perm{$a}->reset; #if reach end of permutation, restart at first permutation for that site
+		    }
+		    if ( $doneperm ) {last;} #if all sites reached their last permutation, we're at the end
+		}
+	    }
+	}
+    }
+}
+
+#subroutine to fit ab initio data, combine with sgte and create tdb file for one phase
+sub fittdb() {
+    # SECTION 1: read all input files
+    my @sites; # will contain names of each Wyckoff site (a site is a sublattice in CALPHAD nomenclature)
+    my %spec; # will contain reference to array of possible species sitting on site, for each site (hashed by Wyckoff site)
+    {
+	my @rawsite ;
+	open(my $sf,"<","species.in") or die "Can't open species.in"; #read from species.in for one lattice
+	@rawsite = split /\s+/, <$sf>; #sites are whitespace separated
+	for (my $s=0; $s<@rawsite; $s++) {
+	    my @asitespec = split /=/ , $rawsite[$s] ; # format is site=specie,specie
+	    my $site=$asitespec[0]; #first site name
+	    @sites=(@sites,$site); #add to list of sites
+	    $spec{$site} = [ split /,/ , $asitespec[1] ]; #parse comma separated list of species and record it for that site
+	}
+    }
+
+    my %mult; #will contain multiplicity of each site per unit cell (hashed by Wyckoff site)
+    my $totsite; #will contain total numer of site per unit cell
+    {
+	open (my $mh,"<","mult.in") or die "can't open mult.in";
+	my @cols = split /\s+/ , <$mh>;  #sites are whitespace separated
+	foreach my $m (@cols) { #loop over sites
+	    my @tok = split /=/, $m; #parse site=mult
+	    $mult{$tok[0]}=$tok[1]; # record multiplicity for that sie
+	    $totsite+=$tok[1]; # increment total number of site
+	}
+    }
+    my @terms; #will contain all types of interaction terms as a 3d array
+    # The first index is the type of interaction (i.e. which line of the terms.in file)
+    # The second index is the site (as an integer, not a wyckoff symbol)
+    # the last index is 0 or 1, with [0] giving the order (1: linear in composition, 2: binary interaction, etc.)
+    #                            and [1] giving the level (e.g. order of polynomial in a binary interaction)
+    {
+	if (! -e "terms.in") { # if terms.in file does not exist, make a default one and output some help
+	    open(my $tf,">","terms.in");
+	    print $tf join(':',map { "1,0" } @sites) . "\n";
+	    print qq{Please edit the file terms.in
+Each entry on one line has the form order,level:order,level:...
+in which sublattices are separated by :
+and where order has the following meaning: 1: linear in composition 2: binary interaction, 3: ternary interaction, etc.
+and where level is the maximum value of the additional parameter in a tdb file specifying the order of the polynomial used.
+In a binary interaction, level can be 0,1,2,3,...
+In a ternary interaction, level can be 0,1
+In higher order interaction level can only be 0
+(These are limitations of the tdb format.)
+};
+	    exit;
+	}
+	open(my $tf,"<","terms.in") or die "Can't open terms.in";
+	my $l=0;
+        while (<$tf>) {
+	    chomp;
+	    my @atermraw = split /[:]+/, $_  ; # each site is separated by :
+	    @atermraw = ( @atermraw , map { "0,0" } @sites  ); # pad with 0,0 for all sites that the user did not specify
+	    my @aterm = map { [ split /,+/ ] } @atermraw ; # split each order,level pair into two array entries
+	    $terms[$l]=[ @aterm[0..@sites-1] ]; # cut extraneous 0,0 that were padded and record cleanup terms in $terms for line $l
+	    $l++; # next line in file
+	}
+    }
+
+    my %stablephase; # will contain the stable room temperature phase of each element, hashed by element name
+    {
+        open(my $sh,"<",$atatdir . "/data/sgte_elements.tdb"); #fetch from atat data directory
+        while (<$sh>) {
+          chomp;
+          my @col=split /\s+/, $_;
+          $col[1] =~ s/ELEM_//g;
+          $stablephase{$col[1]}=$col[2];
+       }
+    }
+
+    # SECTION 2: create input file for least squares fit
+    my @tdbparam; # will contain all interaction terms of the tdb file, each in the form specie,specie,...:specie,specie,...:...;level
+    my $bumpval=5e-3; # energy shift to avoid degeneracies between low symmetry end members and high symmetry ones.
+    if ($cmdline{"-bv"} != 0) {
+        $bumpval=$cmdline{"-bv"};
+    }
+
+    my @propname=("energy","svib_ht"); # input files that we will fit
+    my @propsuf=("","*T"); #suffix they need in tdb file
+    my $idealgas=8.3144621;
+    my @propnum=(1.60217653e-19*6.02214078e23,-$idealgas); #conversion factor from ab initio units to tdb units: eV/atom -> J/mol and k_B -> J/(K mol)
+    for my $aprop (@propname) { # loop over properties
+	open(my $dh,"ls -d sqs_* |"); # list all sqs directories  - we'll read them from handle dh
+	open(my $mh,">","x_" . $aprop . ".in");        # file will contain regressors for least-squared fit
+	open(my $eh,">","y_" . $aprop . ".in");        # file will contain dependent variable for least-squared fit
+	open(my $mn,">","strname_" . $aprop . ".out"); # file will contain structures included in fit of this property
+	open(my $ch,">","conc_" . $aprop . ".out");    # file will contain overall concentrations of structures included in fit of this property
+	my $founddata=0;
+	while (<$dh>) { # loop over sqs directories
+	    chomp;
+	    my $dirname=$_; # get directory name
+            my $olddirname=$dirname; # name before redirection
+            if ( -e "$dirname/link" ) { # if find a link to another directory, use that directory instead
+                 open(my $lh,"<","$dirname/link");
+                 print $dirname,"  mapped to ";
+                 $dirname=<$lh>;
+                 chomp $dirname;
+                 if ( ! -e $dirname ) {
+                    $dirname = "../" . $dirname;
+                 }
+                 print $dirname,"\n";
+            }
+	    my $concname=$_; # start to extract concentrations from sqs name
+	    $concname =~ s/sqs_//g; # trim prefixes
+	    $concname =~ s/lev=[^_]+_//g;
+	    
+	    my %conc; # this will contain all concentrations for this sqs (hashed by Wyckoff site and then hashed by species)
+	    my %overconc; # this will contain overall concentration for this sqs (hashed by species)
+	    foreach my $s (@sites) { #initialize all concentrations to 0
+		$conc{$s}={};
+		for my $sp ( @{$spec{$s}} ) {
+		    ${$conc{$s}}{$sp}=0;
+                    $overconc{$sp}=0;
+		}
+	    }
+	    
+	    my $badconc=0;
+	    my @rawcs=split /,/ , $concname ; # concentation are coma separated and have the form site_specie=number
+	    foreach my $rawc (@rawcs) {
+		my @piece=split /=/ , $rawc; # parse so that piece[0]=site_specie and piece[1]=number
+		my @lab=split /_/, $piece[0]; # parse so that lab[0]=site and lab[1]=specie
+		if (! exists ${$conc{$lab[0]}}{$lab[1]}) {$badconc=1;} #can't find such a composition
+		${$conc{$lab[0]}}{$lab[1]}=$piece[1]; #record the site composition
+                $overconc{$lab[1]}+=$piece[1]*$mult{$lab[0]}/$totsite; # increment overall composition
+	    }
+	    if ( ! -e join('',$dirname,"/",$aprop)) { # check if property aprop is available for current sqs
+		$badconc=1;
+	    }
+	    
+	    if ($badconc) { # if anything went wrong, skip
+		print $dirname," skipped for property " . $aprop . "\n";
+	    }
+	    else { # otherwise process
+		$founddata=1; # we have found at least one data point
+		print $dirname,"\n"; # report structure used
+		print $mn $dirname,"\n";
+		{
+		    open(my $es,"<",join('',$dirname,"/str.out")) or die "can't open " . $dirname . "/str.out\n"; #read structure file
+		    my $totsitesup=0; # will contain total number of atoms (i.e. site)
+		    while (<$es>) { # loop over lines
+			my @cols=split /\s+/, $_; # split in columns
+			if ( $cols[3] =~ /[a-zA-Z]/ ) { # if line contain atom label, count it
+			    $totsitesup++;
+			}
+		    }
+		    open(my $ef,"<",join('',$dirname,"/",$aprop)); # read property (e.g. energy)
+		    my $energy=<$ef>;
+                    chomp $energy;
+                    # if directory contains file bump, bump energies by bumpval per atom (to avoid degeneracies at end members);
+                    if ( $aprop eq "energy" && -e join('',$olddirname,"/bump") ) { # check for bump in dir before redirection
+                        $energy+=$bumpval*$totsitesup;
+                    }
+                    # add code here for bump
+		    my $energypercell=($energy*$totsite/$totsitesup); # convert per unit cell
+		    print $eh $energypercell,"\n"; # record property value in dependent variable file for fitting
+                    for my $el ( sort keys %overconc ) {print $ch $overconc{$el},"\t";}
+                    print $ch "\n";
+                    open(my $eo,">",join('',$dirname,"/",$aprop,"_cell")); # record in a *_cell file too
+		    print $eo $energypercell,"\n";
+		}
+		
+		@tdbparam=(); # clear thermo database param (from previous interaction calculation )
+		my %doneterm; # to keep track of terms already processed
+		foreach my $rterm (@terms) { # loop over possible interaction terms
+		    #print "rterm="; #
+		    #foreach my $tt (@{$rterm}) {print @{$tt}[0],":";} #
+		    #print "\n"; #
+		    my $perm = new List::Permutor @{$rterm}; # will consider all assignements of terms to sublattices (i.e. sites)
+		    while (my @term=$perm->next) { # loop over permutation of terms
+			my $hiord=0; # will contain highest level of interaction
+                        # sanity checks
+			for (my $s=0; $s<@term; $s++) {
+			    if ($term[$s][0]==3 && $term[$s][1]>0) { $term[$s][1]=2; } # higher order param for ternaries are indexed by 0,1,2 so 2 is higher limit
+                            # check if only one higher order param
+			    if ($term[$s][1]>0 && $hiord>0) {die "TDB format only allows one higher order parameter.\n";}
+			    if ($term[$s][1]>0) {$hiord=$term[$s][1];}
+			}
+			my @nterm; # will contain the number of components for each term (1=one component, 2=binary, 3=ternary, etc.) indexed by site number
+			my %ordterm; # will contain the level for each interaction, indexed by site (ord=level in this section of the code)
+			my $ns=0; # to loop over site number
+			my $toohi=0; # flag if interaction involves more components than there are on the site
+			foreach my $s (@sites) { # loop over sites
+			    $nterm[$ns]=@{$term[$ns]}[0]; #copy nb of component
+			    if (@{$term[$ns]}[0]>@{$spec{$s}}) {$toohi=1;} # flag if too many components
+			    $ordterm{$s}=@{$term[$ns]}[1]; # copy level of interaction
+			    $ns++; # next site
+			}
+			my $kterm=join('_',@nterm); #create label to check if done
+			if (! $toohi==1 && ! exists $doneterm{$kterm}) { # if not flagged and not done
+			    $doneterm{$kterm}=1; # mark as done
+			    
+			    my %powset; # will contain objects to find all subset of a set of species on a site, hashed by site name
+			    my $ns=0; # site number
+			    foreach my $s (@sites) { # loop over sites
+				$powset{$s} = new Data::PowerSet ({min=>$nterm[$ns], max=>$nterm[$ns]}, @{$spec{$s}}); # find all subsets of $nterm[$ns] species
+				$ns++; # next site
+			    }
+			    while (1) { # loop over subsets of species
+				for (my $ord=0; $ord<=$hiord; $ord++) { # loop over levels of interactions
+				    my $acc=1.; # to accumulate the product of compositions
+				    my @atdbparam; # will contain the label of the interaction as specie,specie,...:specie,specie,...:...
+				    foreach my $s ( @sites ) { # loop over sites
+					my $elem=$powset{$s}->peek; # which species (elements) take part in that interaction
+					$atdbparam[@atdbparam]=(@{$elem}==0 ? "*" : join(',',@{$elem})); # add elem,elem,...  at the end of the label or * if no element
+					foreach my $e ( @{$elem} ) { # do the product of compositions of all elements $e involved on site $s
+					    $acc*=${$conc{$s}}{$e};
+					}
+                                        # handle higher level interaction
+					if (@{$elem}==2 && $ordterm{$s}>0) { # for binary interactions include terms of the form (X_A-X_B)^$ord
+					    $acc*=(${$conc{$s}}{@{$elem}[0]}-${$conc{$s}}{@{$elem}[1]})**$ord;
+					}
+					if (@{$elem}==3 && $ordterm{$s}>0) { # for ternary interactions, use CALPHAD convention
+					    my $comp=0;
+					    for (my $i=0; $i<3; $i++) { # sum all compositions involved (may be <1 for higher-order systems)
+						$comp+=${$conc{$s}}{@{$elem}[$i]}
+					    }
+					    my $v=${$conc{$s}}{@{$elem}[$ord]}+(1-$comp)/3.; # contribution is X_{A,B or C} + (1-sum composition)/3
+					    $acc*=$v; #accumulate product
+					}
+				    }
+				    $tdbparam[@tdbparam]=join('',join(':',@atdbparam),';',$ord); # record interaction name as specie,specie,...:specie,specie,...:...;level
+				    print $mh $acc,"\t"; # record regressor for this interaction
+				}
+                                # find next subset
+				my $donepower=1;
+				foreach my $s ( @sites ) { # try for each site
+				    $powset{$s}->next; # go to next subset for this site
+				    if ( $powset{$s}->peek ) {$donepower=0; last;} # if possible, we have found next subset choice
+				    $powset{$s}->reset; # if not possible restart at first subset for this site and try next site
+				}
+				if ( $donepower ) {last;} # if all sites are at their last subset, we are done with exploring interactions
+			    }
+			}
+		    }
+		}
+		print $mh "\n"; # put next interaction on the next line
+	    }
+	}
+        if ($founddata==1) { # if we have some data, do the fit
+	    system("lsfit -x=x_" . $aprop . ".in -y=y_" . $aprop . ".in -colin >| param_" . $aprop . ".out; sleep 1"); # least square fit of parameters in param_[property].out
+            # report some quality measures in fit_[property].out
+	    system("lsfit -x=x_" . $aprop . ".in -y=y_" . $aprop . ".in -colin -p -ty -e | sed 's/ /\t/g' >| fit.tmp");
+	    system("paste conc_" . $aprop . ".out fit.tmp strname_" . $aprop . ".out >| fit_" . $aprop . ".out; rm fit.tmp ; sleep 1");
+            #  and cv_[property].out
+	    system("lsfit -x=x_" . $aprop . ".in -y=y_" . $aprop . ".in -colin -cv >| cv_" . $aprop . ".out");
+	}
+	else { # if have no data
+	    print "Found no data for " . $aprop . "\n";
+            # create a param_[propery].out file with as many 0 as there are parameters
+	    open(my $ph,">","param_" . $aprop . ".out");
+	    print $ph map {"0\n"} @tdbparam;
+	}
+    }
+
+    # concatenate (by columns) all the param_[property].out files into allparam.out
+    system("paste " . join(' ',map {"param_" . $_ . ".out"} @propname) . " >| allparam.out");
+
+    # SECTION 3: Create tdb file
+    {
+	my $Tmin="298.15"; # default lowest and highest temperature cutoffs
+	my $Tmax="10000";
+        if ( exists $cmdline{"-Tu"} ) {
+	    $Tmax=$cmdline{"-Tu"};
+	}
+        if ( exists $cmdline{"-Tl"} ) {
+	    $Tmin=$cmdline{"-Tl"};
+	}
+	my $phase=`pwd`; # create phase name from current directory name without upper directory name
+	chomp($phase);
+	$phase =~ s/.*\///g;
+	
+        my @exphase; # will contain which phases should not be loaded from SGTE
+        if (-e "../exfromsgte.in") { # this optional file lists the phases to not load from SGTE
+            open(my $xh,"<","../exfromsgte.in");
+            @exphase=<$xh>;
+            chomp(@exphase);
+            print "SGTE Phases excluded: ",join(' ',@exphase),"\n";
+        }
+
+	my $volden=1; #to nomalize all properties per cell
+        my $issgtephase=0; #flag
+	if (system(join('',"grep -q \'^PHASE ",$phase," \' ",$atatdir,"/data/sgte_phases.tdb"))==0) { # check if phase is in SGTE database
+	    $volden=$totsite; # for sgte phase there is always one atom per cell (even for hcp...)
+            $issgtephase=1;
+	}
+	
+	my @endfunc;  # will contain gibb free energy functions for end members in tdb format
+	my %elemfunc; # will contain free energy reference shifter (to make elemental free energy match sgte), hashed by REF_phase_element
+	my @xsparam;  # will contain excess quantities of mixing terms
+        my @ratiocoef=(1,-2,1.5,-0.5);
+        my $sroterm="";
+        my $coord=0;
+        {
+          if (open(my $zh,"<",$atatdir . "/data/sqsdb/" . (uc $phase) . "/coord.in")) {
+             $coord=<$zh>;
+          }
+          else {
+            print "No SRO included.\n";
+          }
+        }
+        my %paramall;
+        {
+	  open(my $pf,"<","allparam.out"); # read in fitted numerical parameters
+	  foreach my $termord (@tdbparam) { # loop over terms
+            my $allp=<$pf>; #read in all parameters for that term
+	    chomp $allp;
+            $paramall{$termord}=$allp;
+          }
+        }
+
+	foreach my $termord (@tdbparam) { # loop over terms
+	    my $term=$termord; # get term 
+	    $term =~ s/;.*//g; # without the level
+            my $ord=$termord; # get level
+            $ord =~ s/.*;//g; # without the term
+	    my $allp=$paramall{$termord}; #fetch all parameters for that term
+	    my @p=split /\s+/, $allp; # put white space-separated parameters in array p
+	    my $pdb=""; # will contain the function corresponding to that term
+            my $needtoaddord2=0;
+	    for (my $i=0; $i<@propname; $i++) { # loop over properties (energy, entropy)
+		my $coef=$p[$i]*$propnum[$i]/$volden; # convert units and normalize per cell
+		$pdb=$pdb . ($coef !=0 || $i==0 ? ($coef >= 0 ? "+" : "") . ($coef) . $propsuf[$i] : ""); # make function expression +coef*suffix and append to pdb
+                if ( $cmdline{"-sro"}>0 &&  $propsuf[$i] eq "" && $coord != 0 && ($term =~ s/,/,/g)==1 ) {
+                   if ($ord==0) {
+                     my $Gab;
+                     {
+                       my @coef2=split /\s+/,$paramall{"$term;2"};
+                       $coef2[0]*=$propnum[$i]/$volden;
+                       $Gab=abs($coef-$coef2[0])*$cmdline{"-sro"};
+                     }
+                     my $c=$Gab/($coord*$idealgas);
+                     my @tmpsroterm;
+                     for (my $s=0; $s<=2; $s+=2) {
+                       for (my $n=0; $n<4; $n++) {
+                         $tmpsroterm[$s] = $tmpsroterm[$s] . "+" . (($s-1)*$ratiocoef[$n]*$Gab/2.0) . ($n==0 ? "" : "*EXP(" . (-$n*$c) . "*T**(-1))");
+                       }
+                       $tmpsroterm[$s] =~ s/\+-/-/g;
+                     }
+                     $pdb = $pdb . $tmpsroterm[0];
+                     $sroterm=$tmpsroterm[2];
+                     if ( ("$term;2" ~~ @tdbparam)==0 ) {
+                        $needtoaddord2=1;
+                     }
+                   }
+                   elsif ($ord==2) {
+                     $pdb = $pdb . $sroterm;
+                   }
+                }
+	    }
+	    if ($term =~ /,/ || $term =~ /\*/) { # if it is an excess term
+		push @xsparam,join('',"PARAMETER L(",uc $phase,",",uc $termord,") ",$Tmin," ",$pdb," ; ",$Tmax," N !"); #create parameter tdb command
+                if ($needtoaddord2) {
+   		   push @xsparam,join('',"PARAMETER L(",uc $phase,",",uc $term,";2) ",$Tmin," ",$sroterm," ; ",$Tmax," N !"); #create parameter tdb command
+                }
+	    }
+	    else { # if it is an end member term (no coupling between atoms)
+		my @elem=split /:/, $term; #parse species (elements) from : separated list
+		my %conc; # will contain overall concentration of each species (not site-specific)
+		for (my $n=0; $n<@sites; $n++) { # loop over sites
+		    $conc{$elem[$n]}+=$mult{$sites[$n]}/$volden; # add to concentration (accounting for multiplicity of site and per cell normalization)
+		}
+		my $fname=join('',"ABIN_",$phase,"_",$term); # make function name for ab initio end member data: ABIN_phase_elementlist
+		$fname =~ s/://g; # remove : from list
+		push @endfunc,join('',"FUNCTION ",uc $fname," ",$Tmin," ",$pdb," ; ",$Tmax," N !"); #create function tdb command
+		
+		my $line=join('',"PARAMETER G(",uc $phase,",",uc $termord,") ",$Tmin," ",uc $fname); # will contain parameter tdb command for current term
+                # now shift with reference states (so that elemental free energies match sgte)
+		foreach my $e (sort keys %conc) { # loop over species (elements) involved in this term
+		    my $elemref=join('',"REF_",uc $phase,"_",uc $e); # create label of reference free energy shifter for element
+                    my $curstabphase; # will contain the stable phase used as a shifter
+		    my $elemsgte=join('',"SGTE_",uc $phase,"_",uc $e); # create label of sgte free energy for element
+                    if (($issgtephase==1 || $cmdline{"-os"}) && ! grep {/^$elemsgte$/} @exphase) { # if (current phase in sgte or -os specified) and not excluded by user
+                       $curstabphase=$phase; # use current phase as shifter
+                    }
+                    else {                                                                         # otherwise
+                      if ($issgtephase==1) {print "Exclude SGTE data for: ",$elemsgte,"\n";} # notify sgte not used for current phase
+		      $curstabphase=$stablephase{uc $e}; # use instead the stable phase of this element as reference
+                    }
+                    my $elemabin=join('',"ABIN_",uc $curstabphase,"_",uc $e); # make label for ab initio free energy for reference phase
+		    $elemsgte=join('',"SGTE_",uc $curstabphase,"_",uc $e);    # make label for sgte free energy for reference phase
+		    $line=join('',$line,"-",$conc{$e},"*",$elemref); # subtract reference free energy shifter for current element weighted by concentration
+		    $elemfunc{$elemref}=join('',"FUNCTION ",$elemref, " ",$Tmin," ",$elemabin," - ",$elemsgte," ; ",$Tmax," N !"); # add this element reference free energy shifter to list
+		}
+		$line=join('',$line," ; ",$Tmax," N !"); # finish tdb command
+		push @xsparam,($line); # record current line to tdb file
+	    }
+	}
+	open(my $tf,">","$phase.tdb"); # now write tdb file for current phase
+	print $tf "PHASE ",$phase," % ",scalar(keys %mult)," "; # write PHASE tdb command with number of sublattice
+	foreach my $s (@sites) {
+	    print $tf $mult{$s}/$volden," "  # output multiplicity per cell of each sublattice
+	}
+	print $tf " !\n"; # finish tdb command
+	print $tf "CONSTITUENT ",$phase," :"; # write CONSTITUENT tdb command for current phase
+	foreach my $s (@sites) { # look over sublattices
+	    my $frst=1;
+	    foreach my $at (@{$spec{$s}}) { # loop of species (elements)
+		if (!$frst) {print $tf ",";} # comma separated, except before first element
+		$frst=0;
+		print $tf uc $at; # list atom
+	    }
+	    print $tf ":"; # sublattice are : separated
+	}
+	print $tf "!\n"; # finish tdb command
+	print $tf join("\n",@endfunc),"\n"; # output all ab initio free energies for end members
+	print $tf join("\n",values %elemfunc),"\n"; # output all end member reference free energy shifters
+	print $tf join("\n",@xsparam),"\n"; # output all excess free energy terms
+    }
+}
+
+# subroutine to combine multiple phases into a single tdb file
+sub comb_phases() {
+    my $mysed=" | grep -v -e '^#' -e '^\$' | sed -e 's/<NL>/\\n/g' -e 's/ELEM_//g' "; # filter to create valid tdb file (eliminate comments expand newlines remove ELEM_)
+
+    open(my $eh,"grep -H '^CONSTITUENT ' */*.tdb | sed -e 's/^[^:]*:[^:]*://g' -e 's/: *!//g' -e 's/[:,]/\\n/g' | sort -u |"); #list all unique elements found in files */*.tdb
+    my @allelem=<$eh>; # slurp all lines into array of element names
+    chomp @allelem;
+    @allelem = map uc,@allelem; # cleanup: no newline and uppercase
+    print "Found elements ",join(' ',@allelem),"\n"; # report elements found
+    my $togrepe="grep " . join('',(map {"-e \'ELEM_" . $_ . " \' "} @allelem)). $atatdir . "/data/sgte_elements.tdb"; # command to fetch elemental data from sgte database
+    system($togrepe . "$mysed >| tmp.tdb"); # copy to our tdb file after cleanup filter
+
+    open(my $ph,"cat */*.tdb | grep SGTE_ | sed 's/.*SGTE_\\([^ ]*_\\)\\([^ _]*\\) .*/\\1ELEM_\\2/g' | sort -u |"); # list all unique phase needing sgte data in */*.tdb
+    my @allsgtephase=<$ph>; # slurp all phases into array
+    chomp @allsgtephase;
+    @allsgtephase = map uc,@allsgtephase; # cleanup: no newline and uppercase
+    my $phaselist = join(' ',@allsgtephase); #make phase list to report to user
+    $phaselist =~ s/ELEM_//g;
+    print "Phases found in SGTE database: ",$phaselist,"\n";
+    my $togrepp="grep " . join('',(map {"-e \'" . $_ . " \' "} @allsgtephase)). $atatdir . "/data/sgte_freee.tdb"; # fetch sgte free energy functions for each phase 
+    system($togrepp . $mysed . " >> tmp.tdb"); # append to tdb file
+
+    print "Using:\n";
+    system("ls -1 */*.tdb"); # report which files are being used
+    system("cat */*.tdb >> tmp.tdb"); # catenate all */*.tdb available files
+
+    $togrepp =~ s/_ELEM_([^ ]*) /,ELEM_\1/g;
+    system($togrepp . $mysed . " >> tmp.tdb"); # fetch additional sgte data if any (for magnetic and gas phases)
+
+    my $tdbfile=join('',join('_',@allelem),".tdb"); # make final tdb file name
+    if (-e "subref.sed") { # if user-defined substitution rules exist
+	system(join('',"sed -f subref.sed tmp.tdb >| ",$tdbfile)); # apply them to file
+    }
+    else {
+	system(join('',"mv tmp.tdb ",$tdbfile)); # otherwise just move
+    }
+    if ($cmdline{"-oc"}) { # make open calphad compliant if -oc specified
+	system("mv " . $tdbfile . " tmp.tdb");
+	system(q{grep FUNCTION tmp.tdb | awk 'BEGIN {n=0;} {printf "s/%s/FUNC%04i/g\n",$2,n; n++}' > func.sed});
+        system(q{cat tmp.tdb | awk '/^ELEMENT/ {printf " ELEMENT %-2s   %-24s %f %f %f !\n",$2,$3,$4,$5,$6;} ! /^ELEMENT/ {print $0;}' | sed -e 's/^PHASE/ PHASE/g' -e 's/^FUNCTION/ FUNCTION/g' -e 's/^CONSTITUENT/    CONSTITUENT/g' -e 's/^PARAMETER\(.*\)N !/   PARAMETER\1N REFDUM !/g' | sed -f func.sed |
+          awk '{maxlen=77;
+          line =$0;
+          while (length(line)>maxlen) {
+            cut=maxlen;
+            while (1) {
+              while (index(" -+",substr(line,cut,1)) == 0) {cut--;}
+              if(substr(line,cut-1,1)!="E") break;
+              cut--;
+            }
+            print substr(line,1,cut-1);
+            line="    " substr(line,cut);
+          }
+          print line;
+          }' > } . $tdbfile);
+	system("rm tmp.tdb func.sed");
+
+
+
+    }
+}
+
+# help
+sub print_help() {
+    my $version;
+    {
+	open(my $vh,"grep define.MAPS_VERSION $atatdir/src/version.hh |");
+	$version = <$vh>;
+	chomp $version;
+	$version =~ s/.*\"(.*)\".*/\1/g;
+    }
+    print "sqs2tdb version " . $version;
+    print qq{ by Axel van de Walle and with contributions to the SQS database
+        from Ruoshi Sun, Qijun Hong and Sara Kadkhodaei.
+
+Usage: sqs2tdb [options]    where the available options are:
+-h   : More help.
+-cp  : Copy SQS from the database to the current directory. Must specify:
+       -lv=[level]
+           level indicates how fine of composition mesh to use (0: only end members, 1: mid points, etc.)
+       -l=[lattice]
+          Available lattices
+};
+    system("ls ${atatdir}/data/sqsdb/ | sed 's/^/           /g'");
+    print qq{
+        Optional: -sp=Element,Element,...  to indicate which elements to consider
+                      (otherwise read from species.in if it exists).
+-fit : Fit solution model from SQS energies (to be run within the desired lattice directory).
+-tdb : Combine solution models from one or multiple lattices into a single .tdb file.
+       add the -oc (Open Calphad) option to generate a more portable tdb file.
+-mk  : Generate input file for SQS generation with mcsqs. (Usually not needed - only for experts.)
+       To be run in the SQS database directory:
+};
+    print "       ",join("",$atatdir,"/","data/sqsdb/","[lattice name]\n");
+    print qq{Note that -h,-mk,-cp,-fit,-tdb are mutually exclusive.
+};
+    print qq{
+
+For more information see user guide published in:
+  A. van de Walle, R. Sun, Q.-J. Hong, and S. Kadkhodaei.
+  Software tools for high-throughput calphad from first-principles data.
+  Calphad, 58:70, 2017.
+  https://doi.org/10.1016/j.calphad.2017.05.005
+(Also, this paper should be cited in any publication resulting from this code's use.)
+};
+    if ($cmdline{"-h"}) {
+	print q{
+EXAMPLES
+
+-> A simple session of sqs2tdb could be:
+
+cp ~/atat/example/vasp.wrap .
+emacs vasp.wrap   #edit as needed
+
+echo Al,Ni > species.in
+
+sqs2tdb -cp -l=FCC_A1 -lv=1
+sqs2tdb -cp -l=FCC_A1 -lv=1
+
+cd FCC_A1
+foreachfile wait pwd \; runstruct_vasp
+
+sqs2tdb -fit
+
+Edit the file terms.in to read
+1,0
+2,0
+
+sqs2tdb -fit
+
+cd ..
+
+(repeat the above for other lattices if necessary)
+
+sqs2tdb -tdb
+
+The file AL_NI.tdb would contain a valid .tdb file.
+
+-> In a more advanced example, the runstruct_vasp command could be replaced
+by a job script submission containing the runstruct_vasp command.
+
+-> When there are lattice instabilities, the runstruct_vasp could be replaced by 
+robustrelax_vasp -mk  #this is to be run only once (see robustrelax_vasp -h for instructions)
+robustrelax_vasp -id
+
+-> If phonons are to be included (for end members) one could do:
+foreachfile endmem pwd \; fitfc -si=str_relax.out -ernn=4 -ns=1 -nrr
+foreachfile -d 3 wait \; runstruct_vasp -lu -w vaspf.wrap
+   where vaspf.wrap contains parameters for a static run to calculate forces.
+foreachfile endmem pwd \; fitfc -si=str_relax.out -f -frnn=2
+foreachfile endmem pwd \; robustrelax_vasp -vib
+
+sqs2tdb -fit
+
+OPTIONAL input files (to placed in the topmost directory):
+
+    exfromsgte.in : specify which phases should NOT be copied from SGTE database
+                    (by default all phases for each relevant element are included,
+                    but you may want to use ab initio data for virtual phase)
+    subref.sed    : substitution rule (sed command to be applied to final tdb file)
+
+OUTPUT FILES
+    In addition to the *.tdb files, there is some diagnostic info available in the files fit_[property].out where property could be 
+    energy, svib_ht, etc.
+
+ADVANCED FEATURES
+    In each sqs subdirectory created, there may be a file called link that contains the path to
+    another directory where energy data can be found. This is useful if another structure is
+    known be equivalent by symmetry. This file is created by default for equivalence within a
+    given structure type can even find symmetries across structure types.
+    You can also create the file yourself and the code will follow your link.
+
+    There may also be a file called bump which indicates that a structure must be moved up in energy by the
+    amount specified by the -bv option (or 5e-3 by default) to avoid degeneracy with an equivalent higher symmetry structure.
+    This file is created by default (during the -cp step) when the code detects higher symmetry (e.g. a GAMMA_L12 phase with all sites occupied
+    with the same type of atom is just FCC). You can delete this file if the higher-symmetry structure is not in your
+    set of structures. This file is read during the -fit step.
+
+    In summary, if you see a bump file, ask yourself if you have that structure elsewhere and put an appropriate link file.
+    If you don't have that structure elsewhere, you can delete the bump file.
+    The code will still work and give the right answer if you don't do this, but it will spend  more computer time.
+
+    During the -fit step, one can specify the -sro option to include a low-order CVM approximation to the short range order.
+
+    The default lower and upper temperature limits of 298.15K and 10000K can be changed with the -Tl=... and -Tu=... options, respectively.
+};
+  }
+}
+
+#Main
+
+#parse one of the 5 main modes in which the code is operating:
+if (@ARGV == 0 || $cmdline{"-h"}) {
+    print_help();
+}
+elsif ($cmdline{"-mk"}) {
+    makemanysqs();
+    print "Directories setup\n";
+}
+elsif ($cmdline{"-cp"}) {
+    copysqs();
+    print "Copied SQSs\n";
+}
+elsif ($cmdline{"-fit"}) {
+    fittdb();
+    print "Fit completed\n";
+}
+elsif ($cmdline{"-tdb"}) {
+    comb_phases();
+    print "TDB file created\n";
+}
+else {
+    print "Please specify at least one of -mk -cp -fit -tdb or -h for help\n";
+}
diff --git a/src/stm.c++ b/src/stm.c++
new file mode 100644
index 0000000..f7ba09d
--- /dev/null
+++ b/src/stm.c++
@@ -0,0 +1,155 @@
+#include <fstream.h>
+#include "parse.h"
+#include "getvalue.h"
+#include "version.h"
+
+Real interpol(Real x,Real x0,Real x1,Real y0,Real y1){
+  return (y0+(y1-y0)*(x-x0)/(x1-x0));
+}
+
+int main(int argc, char *argv[]) {
+  Real density=0.;
+  char *strfilename="str.out";
+  char *regionfilename="region.in";
+  char *hrangefilename="";
+  char *afterlabel="";
+  int pdensityrange=0;
+  int beginz=0;
+  int roll=0;
+  AskStruct options[]={
+    {"","STM simulator " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-s","Input file defining the structure geometry (default: str.out)",STRINGVAL,&strfilename},
+    {"-r","Input file defining the region scanned (default: region.in)",STRINGVAL,&regionfilename},
+    {"-h","Input file defining the height range (default: calculated from input)",STRINGVAL,&hrangefilename},
+    {"-a","Start read after this label",STRINGVAL,&afterlabel},
+    {"-dr","Print density range",BOOLVAL,&pdensityrange},
+    {"-id","Iso-density level",REALVAL,&density},
+    {"-bz","",INTVAL,&beginz},
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (file_exists("roll.in")) {
+    ifstream file("roll.in");
+    file >> roll;
+  }
+  for (int i=0; i<strlen(afterlabel); i++) {
+    if (afterlabel[i]=='_') {afterlabel[i]=' ';}
+  }
+  istream &infile=cin;
+  AutoString line;
+  do {
+    get_string(&line,infile,"\n");
+    skip_delim(infile,"\n");
+  } while (!infile.eof() && strcmp(line,afterlabel)!=0);
+  int nx,ny,nz;
+  infile >> nx >> ny >> nz;
+  Real mind=MAXFLOAT;
+  Real maxd=-MAXFLOAT;
+  Array<Array<Array<Real> > > raw;
+  raw.resize(nz);
+  for (int iz=0; iz<nz; iz++) {
+    int riz=(nz+iz+roll)%nz;
+    raw(riz).resize(ny);
+    for (int iy=0; iy<ny; iy++) {
+      raw(riz)(iy).resize(nx);
+      for (int ix=0; ix<nx; ix++) {
+        infile >> raw(riz)(iy)(ix);
+	mind=MIN(mind,raw(riz)(iy)(ix));
+	maxd=MAX(maxd,raw(riz)(iy)(ix));
+      }
+    }
+  }
+  if (pdensityrange) {
+    cout << mind << " " << maxd << endl;
+    exit(0);
+  }
+  Array2d<Real> h(nx,ny);
+  for (int ix=0; ix<nx; ix++) {
+    for (int iy=0; iy<ny; iy++) {
+      int iz=nz-1-beginz;
+      while (iz>=0 && raw(iz)(iy)(ix)<density) {
+        iz--;
+      }
+      if (iz==(nz-1)) {h(ix,iy)=iz;}
+      else if (iz<0) {h(ix,iy)=0;}
+      else {
+        h(ix,iy)=interpol(density,raw(iz)(iy)(ix),raw(iz+1)(iy)(ix),(Real)(iz),(Real)(iz+1));
+      }
+    }
+  }
+
+  ifstream strfile(strfilename);
+  if (!strfile) {ERRORQUIT("Unable to open structure file");}
+  rMatrix3d axes;
+  rMatrix3d cell;
+  read_cell(&axes,strfile);
+  read_cell(&cell,strfile);
+  cell=axes*cell;
+  rMatrix3d icell=!cell;
+  
+  ifstream regionfile(regionfilename);
+  if (!regionfile) {ERRORQUIT("Unable to open region file");}
+  rVector3d v0,v1,v2;
+  regionfile >> v0; v0=axes*v0;
+  regionfile >> v1; v1=axes*v1;
+  regionfile >> v2; v2=axes*v2;
+  Real step=sqrt(norm(cell.get_column(0)^cell.get_column(1))/(Real)(nx*ny))/2.;
+  int n1=(int)(norm(v1)/step);
+  int n2=(int)(norm(v2)/step);
+  rVector3d dv1,dv2;
+  dv1=v1/n1;
+  dv2=v2/n2;
+  Real zscale=norm(cell.get_column(2))/((Real)nz);
+  Array2d<Real> stm(n1,n2);
+  Real minh=MAXFLOAT;
+  Real maxh=-MAXFLOAT;
+  for (int i1=0; i1<n1; i1++) {
+    for (int i2=0; i2<n2; i2++) {
+      rVector3d v=mod1(icell*(v0+i1*dv1+i2*dv2));
+      int ix=(int)floor(v(0)*nx);
+      int iy=(int)floor(v(1)*ny);
+      Real fx=v(0)*nx-(Real)ix;
+      Real fy=v(1)*ny-(Real)iy;
+      Real a=interpol(fx,0.0,1.0,h(ix%nx,iy%ny),h((ix+1)%nx,iy%ny));
+      Real b=interpol(fx,0.0,1.0,h(ix%nx,(iy+1)%ny),h((ix+1)%nx,(iy+1)%ny));
+      stm(i1,i2)=interpol(fy,0.0,1.0,a,b)*zscale;
+      minh=MIN(minh,stm(i1,i2));
+      maxh=MAX(maxh,stm(i1,i2));
+    }
+  }
+  if (strlen(hrangefilename)>0) {
+    ifstream hfile(hrangefilename);
+    if (!hfile) {ERRORQUIT("Unable to open height file");}
+    hfile >> minh >> maxh;
+  }
+  {
+    ofstream hfile("hrange.out");
+    hfile << minh << " " << maxh << endl;
+  }
+  ostream &outfile=cout;
+  int linecutlim=6;
+  Real maxgray=255.;
+  outfile << "P2" << endl;
+  outfile << "# STM image" << endl;
+  outfile << n1 << " " << n2 << endl;
+  outfile << maxgray << endl;
+  int linecut=0;
+  for (int i2=0; i2<n2; i2++) {
+    for (int i1=0; i1<n1; i1++) {
+      Real g=((stm(i1,i2)-minh)*maxgray/(maxh-minh));
+      if (g<0.) {g=0.;}
+      if (g>=maxgray) {g=maxgray;}
+      outfile << (int)g;
+      linecut++;
+      if (linecut>=linecutlim) {
+        outfile << endl;
+        linecut=0;
+      }
+      else {
+        outfile << " ";
+      }
+    }
+  }
+}
diff --git a/src/str2cif b/src/str2cif
new file mode 100755
index 0000000..11774b2
--- /dev/null
+++ b/src/str2cif
@@ -0,0 +1,26 @@
+#!/bin/bash
+
+if [[ "x$1" == "x-h" ]]
+then
+  echo Converts an ATAT structure file \(from stdin\) to the CIF format \(stdout\).
+  exit 1
+fi
+cellcvrt -f -abc | awk 'BEGIN {n=0;} {
+n++;
+if (n==1) {
+    print "data_global _chemical_name 'MyName'";
+    print "_cell_length_a " $1;
+    print "_cell_length_b " $2;
+    print "_cell_length_c " $3;
+    print "_cell_angle_alpha " $4;
+    print "_cell_angle_beta "  $5;
+    print "_cell_angle_gamma " $6;
+    print "_symmetry_space_group_name_H-M \x27P 1\x27";
+    print "loop_";
+    print "_atom_site_label";
+    print "_atom_site_fract_x";
+    print "_atom_site_fract_y";
+    print "_atom_site_fract_z";
+} else if (n>4) {
+    print $4,$1,$2,$3;
+}}'
diff --git a/src/str2xyz b/src/str2xyz
new file mode 100755
index 0000000..9cd88de
--- /dev/null
+++ b/src/str2xyz
@@ -0,0 +1,39 @@
+#!/bin/csh
+if ( 'x'$3 == 'x' ) then
+  echo "Utility to convert structure files into xyz files suitable for viewing with rasmol"
+  echo "Syntax: str2xyz [-v] na nb nc [scale] infile"
+  echo "-v (optional) calls rasmol (otherwise, xyz file is written to stdout"
+  echo "na nb nc define the number of periodic repetition to plot"
+  echo "scale (optional) scales the structure to adjust which bonds are plotted"
+  exit 1
+endif
+
+if ( 'x'$1 == 'x-v' ) then
+  set doview
+  shift;
+endif
+
+if ( 'x'$5 == 'x' ) then
+    set scale=1
+    set infile=$4
+else
+    set scale=$4
+    set infile=$5
+endif
+
+if ( "$1" == "1" && "$2" == "1" && "$3" == "1" ) then
+  cat $infile | cellcvrt -f | cellcvrt -c -sc=$scale | awk '{print $4,$1,$2,$3}' | tail -n +7 >! tmptmp.str
+else
+  (echo $1 0 0 ; echo 0 $2 0 ; echo 0 0 $3) >! supercell.tmp
+  cat $infile | cellcvrt -f | cellcvrt -uss=supercell.tmp | cellcvrt -c -sc=$scale | awk '{print $4,$1,$2,$3}' | tail -n +7 >! tmptmp.str
+endif
+
+( echo `cat tmptmp.str | wc -l` ; echo Title ; cat tmptmp.str ) >! tmptmp.xyz
+
+if ( $?doview ) then
+	rasmol -xyz tmptmp.xyz
+else
+	cat tmptmp.xyz
+endif
+
+rm -f tmptmp.xyz tmptmp.str supercell.tmp
diff --git a/src/strainder.c++ b/src/strainder.c++
new file mode 100644
index 0000000..78355fd
--- /dev/null
+++ b/src/strainder.c++
@@ -0,0 +1,299 @@
+#include <fstream.h>
+#include <sys/stat.h>
+#include "getvalue.h"
+#include "parse.h"
+#include "version.h"
+#include "findsym.h"
+#include "arraylist.h"
+#include "tensorsym.h"
+#include "lstsqr.h"
+
+//extern char *helpstring;
+char *helpstring="";
+
+void convert(rMatrix3d *mat, const rTensor &ten) {
+  Array<int> i(2);
+  for (i(0)=0; i(0)<3; i(0)++) {
+    for (i(1)=0; i(1)<3; i(1)++) {
+      (*mat)(i(0),i(1))=ten(i);
+    }
+  }
+}
+
+int main(int argc, char *argv[]) {
+  rMatrix3d Id;
+  Id.identity();
+  char *strfilename="str_relax.out";
+  char *tensorfilename="tensor.out";
+  Real max_strain=0.01;
+  int nb_strain=1;
+  int dohelp=0;
+  int sigdig=5;
+  int fit=0;
+  int rank=1;
+  int nozero=0;
+  char *sym_indices="";
+  int proper=0;
+  int dummy=0;
+  AskStruct options[]={
+    {"","STRAIN DERivative calculator " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-f","Fit (instead of the default, generate perturbations)",BOOLVAL,&fit},
+    {"-s","Input file defining the relaxed structure (default: str_relax.out)",STRINGVAL,&strfilename},
+    {"-t","Name of the tensor file",STRINGVAL,&tensorfilename},
+    {"-r","Rank of the tensor",INTVAL,&rank},
+    {"-si","Symmetric indexes (comma-separated list; indices start at 0)",STRINGVAL,&sym_indices},
+    {"-ms","Maximum strain magnitude imposed (default: 0.01)",REALVAL,&max_strain},
+    {"-ns","Number of strain values (default: 1)",INTVAL,&nb_strain},
+    {"-nz","Do not assume tensor is zero at zero strain",BOOLVAL,&nozero},
+    {"-pr","Compute proper piezoelectric constant",BOOLVAL,&proper},
+    {"-sig","Number of significant digits printed (default: 5)",INTVAL,&sigdig},
+    {"-z","Tolerance for finding symmetry operations (default: 1e-3)",REALVAL,&zero_tolerance},
+    {"-h","Display more help",BOOLVAL,&dohelp},
+    {"-d","Use all default values",BOOLVAL,&dummy}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+
+  Structure str;
+  Array<AutoString> atom_label;
+  rMatrix3d axes;
+  {
+    Array<Arrayint> site_type_list;
+    ifstream file(strfilename);
+    if (!file) ERRORQUIT("Unable to open relaxed structure file.");
+    parse_lattice_file(&str.cell, &str.atom_pos, &str.atom_type, &site_type_list, &atom_label, file, &axes);
+    if (fabs(det(str.cell))<zero_tolerance) ERRORQUIT("Lattice vectors are coplanar.");
+    wrap_inside_cell(&str.atom_pos,str.atom_pos,str.cell);
+    fix_atom_type(&str,site_type_list);
+  }
+
+  SpaceGroup spacegroup;
+  spacegroup.cell=str.cell;
+  find_spacegroup(&spacegroup.point_op,&spacegroup.trans,str.cell,str.atom_pos,str.atom_type);
+  
+  SpaceGroup pointgroup;
+  pointgroup_from_spacegroup(&pointgroup.point_op, spacegroup.point_op);
+
+  if (!fit) {
+    Array<Array<int> > symflip(1);
+    symflip(0).resize(2);  symflip(0)(0)=0;  symflip(0)(1)=1;
+    Array<rTensor> pert_strain_t;
+    find_symmetry_breaking_basis(&pert_strain_t, 2,pointgroup, symflip);
+    
+    for (int pert=0; pert<pert_strain_t.get_size(); pert++) {
+      for (int m=1; m>=-1; m-=2) {
+	rMatrix3d strain;
+	convert(&strain,pert_strain_t(pert));
+        strain=max_strain*((Real)m)*strain;
+	Structure sstr;
+	strain_str(&sstr,str,strain);
+	// check if negative pert equivalent;
+	if (m==-1) {
+          rMatrix3d ipluscell=!((Id-strain)*str.cell);
+	  int op=0;
+	  for ( ; op<pointgroup.point_op.get_size(); op++) {
+            if (is_int(ipluscell*pointgroup.point_op(op)*sstr.cell)) break;
+	  }
+	  if (op<pointgroup.point_op.get_size()) break;
+	}
+	
+	ostrstream pertname;
+	pertname << "p" << (m==-1 ? '-' : '+' ) << max_strain << "_" << pert << '\0';
+	cerr << " " << pertname.str() << endl;
+	mkdir(pertname.str(),S_IRWXU | S_IRWXG | S_IRWXO);
+	chdir_robust(pertname.str());
+	{
+	  ofstream unpertstrfile("str.out");
+	  unpertstrfile.setf(ios::fixed);
+	  unpertstrfile.precision(sigdig);
+	  write_structure(sstr, atom_label, (Id+strain)*axes, unpertstrfile);
+	  ofstream waitfile("wait");
+	}
+	{
+	  ofstream strainfile("strain.out");
+	  strainfile.setf(ios::fixed);
+	  strainfile.precision(sigdig);
+
+	  for (int i=0; i<3; i++) {
+	    for (int j=0; j<3; j++) {
+	      strainfile << strain(i,j) << " ";
+	    }
+	    strainfile << endl;
+	  }
+	}
+	chdir_robust("..");
+      }
+    }
+  }
+  else { // fit instead of generate pert;
+    Array<int> tensorsize(rank);
+    if (rank==0) {
+      tensorsize.resize(1);
+      tensorsize(0)=1;
+    }
+    else {
+      fill_array(&tensorsize,3);
+    }
+
+    cerr << "Reading..." << endl;
+
+    rTensor atzero(tensorsize);
+    atzero.zero();
+    if (nozero) {
+      ifstream tensorfile(tensorfilename);
+      if (!tensorfile) {
+	cerr << " Unable to open file " << tensorfilename << " for zero strain" << endl;
+	ERRORQUIT("Aborting");
+      }
+      MultiDimIterator<Array<int> > i(tensorsize);
+      for (; i; i++) {
+	tensorfile >> atzero(i);
+      }
+    }
+
+    system("ls p[-+]*/str_relax.out 2> /dev/null | sed 's+/str_relax.out++g' > pertlist.out");
+    LinkedList<rTensor> tensor_list;
+    LinkedList<rMatrix3d> strain_list;
+    {
+      ifstream volfile("pertlist.out");
+      while (skip_delim(volfile)) {
+        AutoString volname;
+        get_string(&volname,volfile);
+	cerr << volname;
+        chdir_robust(volname);
+
+        Structure sstr;
+        ifstream file("str_relax.out");
+        parse_structure_file(&(sstr.cell), &(sstr.atom_pos), &(sstr.atom_type), atom_label, file);
+	if (file_exists(tensorfilename)) {
+	  rMatrix3d strain=sstr.cell*(!str.cell)-Id;
+	  strain_list << new rMatrix3d(strain);
+          ifstream tensorfile(tensorfilename);
+	  rTensor tensor(tensorsize);
+	  MultiDimIterator<Array<int> > i(tensorsize);
+	  for (; i; i++) {
+	    tensorfile >> tensor(i);
+	    tensor(i)-=atzero(i);
+	  }
+          tensor_list << new rTensor(tensor);
+	  cerr << endl;
+        }
+	else {
+	  cerr << " Unable to open file " << tensorfilename << endl;
+	}
+
+	chdir_robust("..");
+      }
+    }
+    unlink("pertlist.out");
+
+    Array<Array<int> > symflip;
+    {
+      //create symflip array
+      istrstream idxstring(sym_indices);
+      LinkedList<int> indexlist;
+      while (1) {
+	int num=-1;
+	idxstring >> num;
+	if (num==-1) break;
+	indexlist << new int(num);
+      }
+      if (indexlist.get_size()%2!=0) {
+	ERRORQUIT("Must specify an even number of indices");
+      }
+      
+      symflip.resize(indexlist.get_size()/2+1);
+      LinkedListIterator<int> it(indexlist);
+      int j=0;
+      for (; it; j++) {
+	symflip(j).resize(2);
+	symflip(j)(0)=*it;
+	it++;
+	symflip(j)(1)=*it;
+	it++;
+      }
+      symflip(j).resize(2);
+      symflip(0)(0)=rank+0;
+      symflip(0)(1)=rank+1;
+      // end
+    }
+
+    Array<rTensor> tensor_basis;
+    find_symmetric_basis(&tensor_basis, rank+2,pointgroup, symflip);
+    
+    int block=ipow(3,rank);
+    Array<Real> big_tensor(tensor_list.get_size()*block);
+    Array2d<Real> big_eqnmat(tensor_list.get_size()*block,tensor_basis.get_size());
+    zero_array(&big_tensor);
+    zero_array(&big_eqnmat);
+    
+    Array<int> resptensorsize(rank+2);
+    fill_array(&resptensorsize,3);
+    LinkedListIterator<rTensor> itensor(tensor_list);
+    LinkedListIterator<rMatrix3d> istrain(strain_list);
+    for (int p=0; itensor; p++,itensor++,istrain++) {
+      MultiDimIterator<Array<int> > i(tensorsize);
+      for (int j=0; i; i++,j++) {
+	big_tensor(p*block+j)=(*itensor)((Array<int>&)i);
+      }
+      for (int b=0; b<tensor_basis.get_size(); b++) {
+	MultiDimIterator<Array<int> > i(resptensorsize);
+	Array<int> &ai=(Array<int> &)i;
+	for (int j=0; i; i++,j++) {
+	  big_eqnmat(p*block+(j%block),b)+=tensor_basis(b)(ai)*(*istrain)(ai(rank+0),ai(rank+1));
+	}
+      }
+    }
+    Array<Real> beta;
+    calc_ols(&beta,big_eqnmat,big_tensor);
+    	  
+    Array<Real> tensor_hat;
+    product(&tensor_hat,big_eqnmat,beta);
+
+    {
+      ofstream logfile("strainder.log");
+      logfile.setf(ios::fixed);
+      logfile.precision(sigdig);
+      logfile << "system of equations:";
+      logfile << big_eqnmat << endl;
+
+      logfile << "actual tensor   predicted tensor   difference" << endl;
+      for (int i=0; i<big_tensor.get_size(); i++) {
+	logfile << big_tensor(i) << " " << tensor_hat(i) << " " << (big_tensor(i)-tensor_hat(i)) << endl;
+      }
+      logfile << "end" << endl;
+    }
+
+    rTensor strainder(resptensorsize);
+    strainder.zero();
+    for (int b=0; b<tensor_basis.get_size(); b++) {
+      MultiDimIterator<Array<int> > i(resptensorsize);
+      for (; i; i++) {
+	strainder(i)+=tensor_basis(b)(i)*beta(b);
+      }
+    }
+
+    if (proper) {
+      if (rank!=1) {ERRORQUIT("rank must be 1 for this option.");}
+      MultiDimIterator<Array<int> > i(resptensorsize);
+      Array<int> &ai=(Array<int> &)i;
+      for (; i; i++) {
+	strainder(i)+=( ai(1)==ai(2) ? 1. : 0.)*atzero.vectorize()(ai(0))-( ai(0)==ai(1) ? 1. : 0.)*atzero.vectorize()(ai(2));
+      }
+    }
+
+
+    cout.setf(ios::fixed);
+    cout.precision(sigdig);
+    MultiDimIterator<Array<int> > i(resptensorsize);
+    for (; i; i++) {
+      cout << strainder(i) << endl;
+    }
+  }
+}
diff --git a/src/stringo.c++ b/src/stringo.c++
new file mode 100644
index 0000000..001f381
--- /dev/null
+++ b/src/stringo.c++
@@ -0,0 +1,16 @@
+#include "stringo.h"
+
+/*
+istream& operator >> (istream &file, AutoString &str) {
+	static char buf[1000];
+	file.get(buf,1000);
+	return file;
+}
+*/
+
+Real to_real(const AutoString &s) {
+  istrstream str((const char *)s);
+  Real r;
+  str >> r;
+  return r;
+}
diff --git a/src/stringo.hh b/src/stringo.hh
new file mode 100644
index 0000000..b91952c
--- /dev/null
+++ b/src/stringo.hh
@@ -0,0 +1,144 @@
+#ifndef __STRINGO_H__
+#define __STRINGO_H__
+
+#include <string.h>
+#include <iostream.h>
+#include <iomanip.h>
+#include <strstream.h>
+#include "misc.h"
+
+class AutoString {
+protected:
+	char *buf;
+#ifdef DEBUG
+  int truelen;
+#endif
+public:
+	AutoString(const char *str) {
+	  buf=NULL;
+	  set(str);
+	}
+	AutoString(const AutoString &a) {
+	  buf=NULL;
+	  set(a);
+	}
+	AutoString(int len) {
+	  buf=NULL;
+	  set(len);
+	}
+	void set(const char *str) {
+	  if (buf) delete[] buf;
+	  if (str) {
+	    buf=new char[strlen(str)+1];
+	    strcpy(buf,str);
+#ifdef DEBUG
+	    truelen=strlen(str);
+#endif
+	  }
+	  else
+	    buf=NULL;
+	}
+	void set(int len) {
+	  if (buf) delete[] buf;
+	  buf=new char[len+1];
+	  MEMCLR(buf,len+1);
+#ifdef DEBUG
+	  truelen=len;
+#endif
+	}
+	AutoString(void) {
+	  buf=NULL;
+	  set("");
+	}
+	int len(void) const {
+	  if (buf) {
+	    return strlen(buf);
+	  }
+	  else {
+	    return 0;
+	  }
+	}
+	void operator=(const AutoString &a) {
+	  set(a);
+	}
+#ifndef STRING_FIX
+	operator char * () {
+	  return buf;
+	}
+#endif
+	operator const char * () const {
+	  return buf;
+	}
+	char& operator [](int i) {
+#ifdef DEBUG
+	  if ( i<0 || i>=truelen ) {
+	    cerr << "AutoString out of range: " << i << "/" << truelen << endl;
+	    ERRORQUIT("Abort");
+	  }
+	  else
+#endif
+	    return buf[i];
+	}
+	const char& operator [](int i) const {
+#ifdef DEBUG
+	  if ( i<0 || i>=truelen ) {
+	    cerr << "AutoString out of range: " << i << "/" << truelen << endl;
+	    ERRORQUIT("Abort");
+	  }
+	  else
+#endif
+	    return buf[i];
+	}
+	void operator += (const AutoString &s) {
+	  char *newbuf=new char[len()+s.len()+1];
+	  strcpy(newbuf,*this);
+	  strcpy(newbuf+len(),s);
+	  delete[] buf;
+	  buf=newbuf;
+#ifdef DEBUG
+          truelen=strlen(newbuf);
+#endif
+	}
+	void operator += (char c) {
+	  char *newbuf=new char[len()+2];
+	  strcpy(newbuf,*this);
+	  newbuf[len()]=c;
+	  newbuf[len()+1]=0;
+	  delete[] buf;
+	  buf=newbuf;
+#ifdef DEBUG
+          truelen=strlen(newbuf);
+#endif
+	}
+	int operator == (const AutoString &s) const {
+	  return (strcmp(*this,s)==0);
+	}
+	~AutoString() {
+	  if (buf) delete[] buf;
+	}
+	friend istream& operator >> (istream &file, AutoString &str);
+};
+
+Real to_real(const AutoString &s);
+
+#include "binstream.h"
+
+inline ostream & bin_ostream(ostream &file, AutoString &str) {
+  bin_ostream(file, str.len());
+  for (int i=0; i<str.len(); i++) {
+    bin_ostream(file, str[i]);
+  }
+  return file;
+}
+
+inline istream & bin_istream(istream &file, AutoString &str) {
+  int len;
+  bin_istream(file, len);
+  str.set(len);
+  for (int i=0; i<len; i++) {
+    bin_istream(file, str[i]);
+  }
+  return file;
+}
+
+#endif
diff --git a/src/strinterf.c++ b/src/strinterf.c++
new file mode 100644
index 0000000..1f4fc17
--- /dev/null
+++ b/src/strinterf.c++
@@ -0,0 +1,263 @@
+#include "strinterf.h"
+#include "parse.h"
+
+int num_strain_dim(int n) {
+  n=n%4;
+  return (n*(n+1)/2);
+}
+
+void Array6_to_Matrix3d(rMatrix3d *pm, const Array<Real> &x, int dimstrain) {
+  pm->zero();
+  int uaxis=dimstrain/4;
+  dimstrain=dimstrain%4;
+  iVector3d sh;
+  if (dimstrain==3) {
+    sh=iVector3d(0,3,5);
+  }
+  else if (dimstrain==2) {
+    sh=iVector3d(0,2,0);
+  }
+  else {
+    sh=iVector3d(0,0,0);
+  }
+  for (int i=0; i<dimstrain; i++) {
+    for (int j=0; j<dimstrain; j++) {
+      int ii=i;
+      int jj=j;
+      if (j<i) {swap(&ii,&jj);}
+      (*pm)((i+uaxis)%3,(j+uaxis)%3)=x(sh(ii)+jj-ii);
+    }
+  }
+}
+
+/*
+void Array6_to_Matrix3d(rMatrix3d *pm, const Array<Real> &x, int dimstrain) {
+  if (dimstrain==3) {
+    for (int i=0; i<3; i++) {
+      for (int j=0; j<3; j++) {
+	int ii=i;
+	int jj=j;
+	if (j<i) {swap(&ii,&jj);}
+	(*pm)(i,j)=x((2*3+1-ii)*ii/2+jj-ii);
+      }
+    }
+  }
+  else {
+    for (int i=0; i<3; i++) {
+      for (int j=0; j<3; j++) {
+	if (i<2 && j<2) {
+	  int ii=i;
+	  int jj=j;
+	  if (j<i) {swap(&ii,&jj);}
+	  (*pm)(i,j)=x(ii+jj);
+	}
+	else {
+	  (*pm)(i,j)=0.;
+	}
+      }
+    }
+  }
+}
+*/
+
+void Matrix3d_to_Array6(Array<Real> *px, const rMatrix3d &m, int dimstrain) {
+  if (px->get_size()==0) {px->resize(num_strain_dim(dimstrain));}
+  int uaxis=dimstrain/4;
+  dimstrain=dimstrain%4;
+  int k=0;
+  for (int i=0; i<dimstrain; i++) {
+    for (int j=i; j<dimstrain; j++) {
+      (*px)(k)=m((i+uaxis)%3,(j+uaxis)%3);
+      k++;
+    }
+  }
+}
+
+/*
+void Matrix3d_to_Array6(Array<Real> *px, const rMatrix3d &m, int dimstrain) {
+  if (dimstrain==3) {
+    if (px->get_size()==0) {px->resize(6);}
+    int k=0;
+    for (int i=0; i<3; i++) {
+      for (int j=i; j<3; j++) {
+	(*px)(k)=m(i,j);
+	k++;
+      }
+    }
+  }
+  else {
+    if (px->get_size()==0) {px->resize(3);}
+    int k=0;
+    for (int i=0; i<2; i++) {
+      for (int j=i; j<2; j++) {
+	(*px)(k)=m(i,j);
+	k++;
+      }
+    }
+  }
+}
+*/
+
+OptimizedStructure::OptimizedStructure(void): FunctionWithGrad(), grad(), val(0), axes(), str(), atom_label(), sumpos() {stressscale=0; strainscale=0; sleeptime=5; dimstrain=3;}
+
+OptimizedStructure::~OptimizedStructure(void) {ofstream file("stop");}
+
+void OptimizedStructure::init(Array<Real> *px, const rMatrix3d &_axes, const Structure &_str, const Array<AutoString> &_atom_label, Real forcefact, int _dimstrain) {
+  axes=_axes;
+  str=_str;
+  dimstrain=_dimstrain;
+  Real omega=det(str.cell)/(Real)(str.atom_pos.get_size());
+  stressscale=pow(omega,2./3.)*forcefact;
+  strainscale=pow(omega,1./3.)*(Real)(str.atom_pos.get_size())/forcefact;
+  atom_label=_atom_label;
+  px->resize(num_strain_dim(dimstrain)+3*(str.atom_pos.get_size()-1));
+  rMatrix3d id;
+  id.zero();//
+  Matrix3d_to_Array6(px,id,dimstrain);
+  sumpos=rVector3d(0.,0.,0.);
+  for (int at=0; at<str.atom_pos.get_size(); at++) {
+    rVector3d v=str.atom_pos(at);
+    sumpos+=v;
+    if (at>0) {
+      for (int j=0; j<3; j++) {
+	(*px)(num_strain_dim(dimstrain)+3*(at-1)+j)=v(j);
+      }
+    }
+  }
+}
+
+void OptimizedStructure::vect_to_str(Structure *pstr, const Array<Real> &x) {
+  pstr->atom_type=str.atom_type;
+  rMatrix3d strainI;
+  Array6_to_Matrix3d(&strainI,x,dimstrain);
+  strainI=strainI/strainscale;
+  rMatrix3d id;//
+  id.identity();
+  strainI=id+strainI;
+  pstr->cell=strainI*str.cell;
+  pstr->atom_pos.resize(str.atom_pos.get_size());
+  rVector3d v0(0.,0.,0.);
+  rMatrix3d icell=!str.cell;
+  for (int at=1; at<pstr->atom_pos.get_size(); at++) {
+    rVector3d v;
+    for (int j=0; j<3; j++) {
+      v(j)=x(num_strain_dim(dimstrain)+3*(at-1)+j);
+    }
+    pstr->atom_pos(at)=pstr->cell*icell*v;
+    v0+=v;
+  }
+  pstr->atom_pos(0)=pstr->cell*icell*(sumpos-v0);
+}
+
+void OptimizedStructure::set_arg(const Array<Real> &x) {
+  Real stressconv=1e8/1.6e-19*1e-30; // kB to eV/A^3;
+  Structure curstr;
+  cout << "x= ";
+  tracev(x);
+  vect_to_str(&curstr,x);
+  {
+    ofstream file("str.out");
+    file.setf(ios::fixed);
+    file.precision(5);
+    write_structure(curstr,atom_label,axes,file,0);
+  }
+  {ofstream flag("busy");}
+  while (file_exists("busy")) {
+    sleep(sleeptime);//
+  }
+  {
+    ifstream efile("energy");
+    efile >> val;
+  }
+  cout << "read energy\n";
+  grad.resize(num_strain_dim(dimstrain)+3*(str.atom_pos.get_size()-1));
+  rMatrix3d strainI;
+  {
+    ifstream sfile("stress.out");
+    rMatrix3d rawstress;
+    rawstress(2,2)=MAXFLOAT;
+    for (int i=0; i<3; i++) {
+      for (int j=0; j<3; j++) {
+	sfile >> rawstress(i,j);
+      }
+    }
+    if (rawstress(2,2)==MAXFLOAT) {
+      ERRORQUIT("Error reading stress.out file.");
+    }
+    /*
+    for (int i=0; i<3; i++) {
+      for (int j=0; j<3; j++) {
+	if (i!=j) {rawstress(i,j)*=2.;}
+      }
+    }
+    */
+    cout << "read stress\n";
+    rMatrix3d stress;
+    rMatrix3d id;
+    id.identity();//
+    Array6_to_Matrix3d(&strainI,x,dimstrain);
+    strainI=strainI/strainscale;
+    strainI=id+strainI;
+    stress=-stressscale*stressconv*rawstress*(~ ! strainI);
+    //cout << "stress= " << stress << endl;
+    for (int i=0; i<3; i++) {
+      for (int j=i+1; j<3; j++) {
+	stress(i,j)+=stress(j,i);
+	stress(j,i)=0.;
+      }
+    }
+    Matrix3d_to_Array6(&grad,stress,dimstrain);
+  }
+  {
+    ifstream rfile("str_relax.out");
+    Structure str_relax;
+    rMatrix3d axes_relax;
+    parse_structure_file(&(str_relax.cell), &(str_relax.atom_pos), &(str_relax.atom_type), atom_label, rfile, &axes_relax);
+    Array<int> copyfrom;
+    Array<iVector3d> cellshift;
+    reorder_atoms(&str_relax,str,&copyfrom,&cellshift);
+    cout << "read str_relax.out\n";
+    
+    ifstream ffile("force.out");
+    Array<rVector3d> rawforce(str.atom_pos.get_size());
+    rawforce(rawforce.get_size()-1)(2)=MAXFLOAT;
+    for (int i=0; i<rawforce.get_size(); i++) {
+      ffile >> rawforce(i);
+    }
+    cout << "read forces\n";
+    if (rawforce(rawforce.get_size()-1)(2)==MAXFLOAT) {
+      ERRORQUIT("Error reading force.out file.");
+    }
+    
+    for (int at=1; at<rawforce.get_size(); at++) {
+      rVector3d force=(~ strainI)*(rawforce(copyfrom(at))-rawforce(copyfrom(0)));
+      for (int j=0; j<3; j++) {
+	grad(num_strain_dim(dimstrain)+3*(at-1)+j)=-force(j);
+      }
+    }
+  }
+  cout << "done parsing output files\n";
+}
+
+void SmallEpicycle::init(const Array<Real> _c) {
+  c=_c;
+  pfunc->set_arg(c);
+  pfunc->get_grad(&g0);
+}
+
+void SmallEpicycle::set_arg(const Array<Real> &_s) {
+  cout << "Epicycle" << endl;
+  Array<Real> x;
+  s=_s;
+  sum(&x,c,s);
+  //    tracev(c);
+  cout << "epidx= ";
+  tracev(s);
+  cout << endl;
+  pfunc->set_arg(x);
+  e=pfunc->get_val();
+  Array<Real> g;
+  pfunc->get_grad(&g);
+  diff(&df,g,g0);
+  product(&df,df,1./norm(s));
+}
diff --git a/src/strinterf.hh b/src/strinterf.hh
new file mode 100644
index 0000000..80f4944
--- /dev/null
+++ b/src/strinterf.hh
@@ -0,0 +1,53 @@
+#ifndef __STRINTERF_H__
+#define __STRINTERF_H__
+
+#include <fstream.h>
+#include "stringo.h"
+#include "xtalutil.h"
+#include "opti.h"
+
+int num_strain_dim(int n);
+
+void Array6_to_Matrix3d(rMatrix3d *pm, const Array<Real> &x, int dimstrain);
+
+void Matrix3d_to_Array6(Array<Real> *px, const rMatrix3d &m, int dimstrain);
+
+class OptimizedStructure: public FunctionWithGrad {
+  Real val;
+  Array<Real> grad;
+  rVector3d sumpos;
+  Real stressscale;
+  Real strainscale;
+  int dimstrain;
+public:
+  rMatrix3d axes;
+  Structure str;
+  Array<AutoString> atom_label;
+  int sleeptime;
+public:
+  OptimizedStructure(void);
+  ~OptimizedStructure(void);
+  void init(Array<Real> *px, const rMatrix3d &_axes, const Structure &_str, const Array<AutoString> &_atom_label, Real forcefact=1., int _dimstrain=3);
+  void vect_to_str(Structure *pstr, const Array<Real> &x);
+  void set_arg(const Array<Real> &x);
+  Real get_val(void) const {return val;}
+  void get_grad(Array<Real> *pgrad) const {*pgrad=grad;}  
+};
+
+class SmallEpicycle: public FunctionWithGrad {
+  FunctionWithGrad *pfunc;
+  Array<Real> c;
+  Array<Real> s;
+  Array<Real> g0;
+  Array<Real> df;
+  Real e;
+public:
+  SmallEpicycle(FunctionWithGrad *_pfunc): FunctionWithGrad(), c(), s(), g0(), df() {pfunc=_pfunc;}
+  void init(const Array<Real> _c);
+  void get_grad_org(Array<Real> *pg) {*pg=g0;}
+  void set_arg(const Array<Real> &_s);
+  Real get_val(void) const {return e;}
+  void get_grad(Array<Real> *pdf) const {*pdf=df;}
+};
+
+#endif
diff --git a/src/strpath.c++ b/src/strpath.c++
new file mode 100644
index 0000000..6bf1f8c
--- /dev/null
+++ b/src/strpath.c++
@@ -0,0 +1,203 @@
+#include <fstream.h>
+#include <sys/stat.h>
+#include "parse.h"
+#include "getvalue.h"
+#include "version.h"
+
+char *helpstring="Insert more help here";
+
+int find_inflect_pt(Real *pinflecty, Real *ppos, const Array<Real> &y) {
+  Real tiny=1e-6;
+  Real c1=y(0)+y(2)-2.*y(1);
+  Real c2=y(1)+y(3)-2.*y(2);
+  if (c1*c2>0) {return 0;}
+  Real x=0.5;
+  if ((c2-c1)>tiny*max(fabs(c1),fabs(c2))) {
+    x=-c1/(c2-c1);
+  }
+  *pinflecty=y(1)*(1-x)+y(2)*x;
+  if (ppos) {
+    *ppos=x+1.;
+  }
+  return 1;
+}
+
+int find_local_min(Real *pminy, Real *ppos, const Array<Real> &y) {
+  if (y(1)<y(0) && y(1)<y(2)) {
+    Real b=(y(2)-y(0))/2.;
+    Real a=(y(0)+y(2)-2.*y(1))/2.;
+    Real c=y(1);
+    Real x=-b/(2.*a);
+    Real y=a*sqr(x)+b*x+c;
+    (*pminy)=y;
+    if (ppos) {
+      (*ppos)=(x+1.);
+    }
+    return 1;
+  }
+  else {
+    return 0;
+  }
+}
+
+int main(int argc, char *argv[]) {
+  // parsing command line. See getvalue.hh for details;
+  char *str1filename="str1.out";
+  char *str2filename="str2.out";
+  int nimage=0;
+  Real midf=0.5;
+  Real dimerf=0.0;
+  int sigdig=5;
+  int dohelp=0;
+  int dummy=0;
+  int doinflect=0;
+  int doinflectpos=0;
+  char *dirstem="00";
+  AskStruct options[]={
+    {"","STRucture PATH generator " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-s1","Input file defining structure 1 (default: str1.out)",STRINGVAL,&str1filename},
+    {"-s2","Input file defining structure 2 (default: str2.out)",STRINGVAL,&str2filename},
+    {"-ni","Number of images",INTVAL,&nimage},
+    {"-f","Interpolation fraction in [0,1]",REALVAL,&midf},
+    {"-df","Dimer distance [0,1]",REALVAL,&dimerf},
+    {"-dp","Directory name pattern (default 00)",STRINGVAL,&dirstem},
+    {"-ci","Calculate inflection point",BOOLVAL,&doinflect},
+    {"-cil","Calculate inflection point location",BOOLVAL,&doinflectpos},
+    {"-sig","Number of significant digits printed (default: 5)",INTVAL,&sigdig},
+    {"-h","Display more help",BOOLVAL,&dohelp},
+    {"-d","Use all default values",BOOLVAL,&dummy}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+
+  cout.setf(ios::fixed);
+  cout.precision(sigdig);
+
+  if (doinflect || doinflectpos) {
+    LinkedList<Real> energylist;
+    while (1) {
+      Real tmp=MAXFLOAT;
+      cin >> tmp;
+      if (tmp==MAXFLOAT) break;
+      energylist << new Real(tmp);
+    }
+    Array<Real> energy;
+    LinkedList_to_Array(&energy,energylist);
+    int i;
+    for (i=0; i<energy.get_size()-2; i++) {
+      Real ei=0.;
+      Real xi=0.;
+      Array<Real> e3;
+      extract_elements(&e3,energy,i,i+3);
+      int found=0;
+      found=find_local_min(&ei,&xi,e3);
+      if (found) {cerr << "Local minimum found" << endl;}
+      if (!found && i<energy.get_size()-3) {
+	Array<Real> e4;
+	extract_elements(&e4,energy,i,i+4);
+	found=find_inflect_pt(&ei,&xi,e4);
+      }
+      if (found) {
+	if (doinflectpos) {
+	  cout << ((Real)i+xi)/(Real)(energy.get_size()-1) << endl;
+	}
+	else {
+	  cout << ei << endl;
+	}
+	break;
+      }
+    }
+    if (i==energy.get_size()-2) {
+      if (doinflectpos) {
+	cout << 1. << endl;
+      }
+      else {
+	cout << energy(energy.get_size()-1) << endl;
+      }
+    }
+    exit(0);
+  }
+
+  // parsing lattice and structure files. See parse.hh for detail;
+  Structure str1;
+  Array<Arrayint> labellookup;
+  Array<AutoString> label;
+  rMatrix3d axes;
+  {
+    ifstream str1file(str1filename);
+    if (!str1file) ERRORQUIT("Unable to open structure 1 file");
+    parse_lattice_file(&str1.cell, &str1.atom_pos, &str1.atom_type, &labellookup, &label, str1file, &axes);
+    wrap_inside_cell(&str1.atom_pos,str1.atom_pos,str1.cell);
+    fix_atom_type(&str1, labellookup);
+  }
+  Structure str2;
+  {
+    ifstream str2file(str2filename);
+    if (!str2file) ERRORQUIT("Unable to open structure 2 file");
+    parse_structure_file(&str2.cell, &str2.atom_pos, &str2.atom_type, label, str2file, NULL);
+    wrap_inside_cell(&str2.atom_pos,str2.atom_pos,str2.cell);
+    reorder_atoms(&str2,str1);
+  }
+
+  Real f0,f1,df;
+  if (nimage==0) {
+    f0=midf;
+    df=1;
+    f1=midf+df/2;
+  }
+  else {
+    f0=0;
+    df=1./(Real)(nimage-1);
+    f1=1+df/2;
+  }
+  int im=0;
+  for (Real f=f0; f<f1; f+=df, im++) {
+    Structure str;
+    str.cell=(1-f)*str1.cell+f*str2.cell;
+    str.atom_type=str1.atom_type;
+    str.atom_pos.resize(str1.atom_pos.get_size());
+    Array<rVector3d> dir;
+    dir.resize(str1.atom_pos.get_size());
+    Array<rVector3d> frac1;
+    Array<rVector3d> frac2;
+    rMatrix3d icell1=!str1.cell;
+    rMatrix3d icell2=!str2.cell;
+    for (int at=0; at<str1.atom_pos.get_size(); at++) {
+      rVector3d frac1=icell1*str1.atom_pos(at);
+      rVector3d frac2=icell2*str2.atom_pos(at);
+      rVector3d cellsh=round(frac2-frac1);
+      frac2=frac2-cellsh;
+      str.atom_pos(at)=str.cell*((1.-f)*frac1+f*frac2);
+      dir(at)=str.cell*(frac2-frac1)*dimerf;
+    }
+    
+    if (nimage==0) {
+      write_structure(str,label,axes,cout,0);
+      if (dimerf>0) {
+	for (int at=0; at<dir.get_size(); at++) {
+	  cout << (!axes)*dir(at) << " ZZdimer" << endl;
+	}
+      }
+    }
+    else {
+      AutoString dirname(dirstem);
+      ostrstream num;
+      num << im << '\0';
+      const char *pnum=num.str();
+      char *pdirname=(char *)dirname;
+      strcpy(pdirname+strlen(pdirname)-strlen(pnum),pnum);
+      mkdir(dirname,S_IRWXU | S_IRWXG | S_IRWXO);
+      dirname+=AutoString("/str.out");
+      ofstream file(dirname);
+      file.setf(ios::fixed);
+      file.precision(sigdig);
+      write_structure(str,label,axes,file,0);
+    }
+  }
+}
diff --git a/src/svsl.c++ b/src/svsl.c++
new file mode 100644
index 0000000..372fc26
--- /dev/null
+++ b/src/svsl.c++
@@ -0,0 +1,541 @@
+#include <fstream.h>
+#include "phonlib.h"
+#include "getvalue.h"
+#include "parse.h"
+#include "version.h"
+#include "plugin.h"
+
+void read_spring_file(LinkedList<SpringSvsL> *springlist, int *pmaxlpow, int *pdirdep, int *pconcpow, istream &file, const Array<AutoString> &label) {
+  *pmaxlpow=-1;
+  *pdirdep=0;
+  *pconcpow=0;
+  while (skip_delim(file)) {
+    AutoString atom;
+    SpringSvsL s;
+    get_string(&atom,file);
+    if (strcmp(atom,"maxlpow")==0) {
+      file >> *pmaxlpow;
+    }
+    else if (strcmp(atom,"dirdep")==0) {
+      file >> *pdirdep;
+    }
+    else if (strcmp(atom,"concpow")==0) {
+      file >> *pconcpow;
+    }
+    else {
+      s.atom_type[0]=index_in_array(label,atom);
+      skip_delim(file);
+      get_string(&atom,file);
+      s.atom_type[1]=index_in_array(label,atom);
+      s.forcek.resize(2);
+      file >> s.forcek(0);
+      file >> s.forcek(1);
+      (*springlist) << new SpringSvsL(s);
+    }
+  }
+  if (*pmaxlpow==-1) {
+    LinkedListIterator<SpringSvsL> i(*springlist);
+    *pmaxlpow=i->forcek(0).get_size()-1;
+  }
+}
+
+void read_spring_file(LinkedList<ExtendableSpringSvsL> *springlist, istream &file, const Array<AutoString> &label, const char *potplugin) {
+  while (skip_delim(file)) {
+    AutoString atom;
+    ExtendableSpringSvsL *pspring=new ExtendableSpringSvsL;
+    get_string(&atom,file);
+    pspring->atom_type[0]=index_in_array(label,atom);
+    skip_delim(file);
+    get_string(&atom,file);
+    pspring->atom_type[1]=index_in_array(label,atom);
+    pspring->pfunc=GenericPlugIn<ArrayFunctionArray<Real> >::create(potplugin);
+    if (!pspring->pfunc->read(file)) {
+      ERRORQUIT("Error reading spring file.");
+    }
+    (*springlist) << pspring;
+  }
+}
+
+void read_mass_file(Array<Real> *masses, istream &file, const Array<AutoString> &label) {
+  masses->resize(label.get_size());
+  for (int i=0; i<masses->get_size(); i++) {(*masses)(i)=-1.;}
+  while (skip_delim(file)) {
+    AutoString curlab;
+    get_string(&curlab,file);
+    Real m;
+    file >> m;
+    int i=index_in_array(label,curlab);
+    if (i!=-1) {(*masses)(i)=m;}
+  }
+  for (int i=0; i<masses->get_size(); i++) {
+    if ((*masses)(i)==-1.) {
+      cerr << "Mass of " << label(i) << " is not known";
+      ERRORQUIT("Aborting");
+    }
+  }
+}
+
+Real find_local_minimum(const Array<Real> &a,Real *pos=NULL) {
+  int i=1;
+  Real curmin=a(1);
+  for (int j=1; j<a.get_size()-1; j++) {
+    if (a(j+1)>a(j) && a(j-1)>a(j)) {
+      if (a(j)<curmin) {
+	i=j;
+	curmin=a(j);
+      }
+    }
+  }
+  if (i==1 && a(1)>a(2)) {
+    if (a(0)<a(1)) {
+      i=0;
+    }
+    else {
+      i=a.get_size()-1;
+    }
+    if (pos) (*pos)=(Real)i;
+    return a(i);
+  }
+  Real l=(a(i+1)-a(i-1))/2.;
+  Real q=(a(i+1)+a(i-1)-2.*a(i))/2.;
+  Real x=-l/(2.*q);
+  Real m=a(i)-sqr(l)/(4.*q);
+  /*
+  {
+    ofstream file("tmp.tmp");
+    for (int i=0; i<a.get_size(); i++) {
+      file << a(i) << endl;
+    }
+  }
+  cerr << ((Real)i)+x << endl;
+  cerr << m << endl;
+  cerr << i << endl << l << endl << q << endl << x << endl << m << endl;
+  */
+  if (pos) (*pos)=((Real)i)+x;
+  return m;
+}
+
+extern char *helpstring;
+
+GenericPlugIn<ArrayFunctionArray<Real> > *GenericPlugIn<ArrayFunctionArray<Real> >::list=NULL;
+
+int main(int argc, char *argv[]) {
+  char *latfilename="";
+  char *strfilename="str.out";
+  char *rel_strfilename="str_relax.out";
+  char *sprfilename="slspring.out";
+  char *potplugin="";
+  char *massfilename="";
+  Real bulkmod=0.;
+  char *bulkmodfile="";
+  Real maxs=0.05;
+  int ns=1;
+  Real T0=0.;
+  Real T1=2000.;
+  Real dT=100.;
+  Real kppra=1000;
+  rVector3d kshift(0.5,0.5,0.5);
+  int kshift0;
+  Real hplanck=6.6260755e-34/1.60217733e-19;  // h in eV s (not h bar);
+  Real kboltzman=1.380658e-23/1.60217733e-19; // k_B in eV/K;
+  Real convfk=1.60217733e-19*1e20; // converts eV/A^2 into J/m^2;
+  Real mass_unit=1.6605402e-27;    // convert a.u. mass into kg;
+  Real robust_len=0.;
+  Real perfewer=1.;
+  int peratom=0;
+  int forceneg=0;
+  char *kdispfile="";
+  char *strainfilename="";
+  int sigdig=5;
+  int dummy=0;
+  int dohelp=0;
+  Real maxfklen=MAXFLOAT;
+  if (file_exists("../Trange.in")) {
+    ifstream tfile("../Trange.in");
+    cerr << "Reading Trange.in file." << endl;
+    T0=0;
+    int nT=0;
+    tfile >> T1 >> nT;
+    dT=(T1-T0)/MAX(1,nT-1);
+  }
+
+  AskStruct options[]={
+    {"","Vibrational free energy calculator using the Stiffness VS Length method " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-l","Input file defining the lattice (defaults: lat.in, ../lat.in, str.out)",STRINGVAL,&latfilename},
+    {"-us","Input file defining the unrelaxed structure (default: str.out)",STRINGVAL,&strfilename},
+    {"-rs","Input file defining the   relaxed structure (default: str_relax.out)",STRINGVAL,&rel_strfilename},
+    {"-sp","Input file defining the springs (default: slspring.out)",STRINGVAL,&sprfilename},
+    {"-m","Input file defining the atomic masses (default: ${atatdir}/data/masses.in)",STRINGVAL,&massfilename},
+    {"-b","Bulk modulus",REALVAL,&bulkmod},
+    {"-bf","Bulk modulus file",STRINGVAL,&bulkmodfile},
+    {"-ms","Maximum stretching of the lattice parameter (default: 0.05)",REALVAL,&maxs},
+    {"-ns","Number of lattice parameter stretching step (default: 1 => harmonic approximation)",INTVAL,&ns},
+    {"-T0","Minimum temperature (default: 0) ",REALVAL,&T0},
+    {"-T1","Maximum temperature (default: 2000)",REALVAL,&T1},
+    {"-dT","Temperature step (default: 100)",REALVAL,&dT},
+    {"-kp","Number of k-points per reciprocal atom (default: 1000)",REALVAL,&kppra},
+    {"-s0","Use a gamma-centered k-point mesh (default shift: 1/2 1/2 1/2)",BOOLVAL,&kshift0},
+    {"-sx","k-point shift (along 1st recip lat. vect.)",REALVAL,&kshift(0)},
+    {"-sy","k-point shift (along 2nd recip lat. vect.)",REALVAL,&kshift(1)},
+    {"-sz","k-point shift (along 3rd recip lat. vect.)",REALVAL,&kshift(2)},
+    {"-hp","Planck's constant (default in (eV s))",REALVAL,&hplanck},
+    {"-kb","Boltzman's constant (default in eV/K)",REALVAL,&kboltzman},
+    {"-cfk","Conversion factor for force constants into energy/dist^2 (default: converts eV/A^2 into J/m^2)",REALVAL,&convfk},
+    {"-mu","Mass units (default: converts a.u. mass into kg)",REALVAL,&mass_unit},
+    {"-rl","Robust Length algorithm parameter for soft modes (beta)",REALVAL,&robust_len},
+    {"-pa","Output free energy per atom instead of per unit cell",BOOLVAL,&peratom},
+    {"-sc","Correction factor if spectator ion are present (default: 1)",REALVAL,&perfewer},
+    {"-fn","Force continuation of calculations even if unstable",BOOLVAL,&forceneg},
+    {"-df","Phonon dispersion curve calculation input file.",STRINGVAL,&kdispfile},
+    {"-sf","Extra strain file",STRINGVAL,&strainfilename},
+    {"-msl","Maximum spring length",REALVAL,&maxfklen},
+    {"-sig","Number of significant digits to print in output files",INTVAL,&sigdig},
+    {"-up","User-specified Potential Plug-in (optional)",STRINGVAL,&potplugin},
+    {"-d","Use all default values",BOOLVAL,&dummy},
+    {"-h","Display more help",BOOLVAL,&dohelp}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+
+  if (kshift0) {
+    kshift=rVector3d(0.,0.,0.);
+  }
+
+  int maxlpow=1;
+  int dirdep=0;
+  int concpow=0;
+
+  Structure lat;
+  Array<Arrayint> labellookup;
+  Array<AutoString> label;
+  rMatrix3d axes;
+  {
+    if (strlen(latfilename)==0) {
+      if (file_exists("lat.in")) {latfilename="lat.in";}
+      else if (file_exists("../lat.in")) {latfilename="../lat.in";}
+      else if (file_exists("str.out")) {latfilename="str.out";}
+    }
+    ifstream latfile(latfilename);
+    if (!latfile) ERRORQUIT("Unable to open lattice file");
+    parse_lattice_file(&lat.cell, &lat.atom_pos, &lat.atom_type, &labellookup, &label, latfile, &axes);
+    wrap_inside_cell(&lat.atom_pos,lat.atom_pos,lat.cell);
+  }
+
+  Structure str;
+  {
+    ifstream strfile(strfilename);
+    if (!strfile) ERRORQUIT("Unable to open structure file");
+    parse_structure_file(&str.cell, &str.atom_pos, &str.atom_type, label, strfile, NULL);
+    wrap_inside_cell(&str.atom_pos,str.atom_pos,str.cell);
+    rMatrix3d extrastrain;
+    extrastrain.identity();
+    if (strlen(strainfilename)>0) {
+      ifstream strainfile(strainfilename);
+      strainfile >> extrastrain;
+    }
+    str.cell=extrastrain*(str.cell);
+    for (int at=0; at<str.atom_pos(); at++) {
+      str.atom_pos(at)=extrastrain*(str.atom_pos(at));
+    }
+    lat.cell=extrastrain*(lat.cell);
+    for (int at=0; at<lat.atom_pos(); at++) {
+      lat.atom_pos(at)=extrastrain*(lat.atom_pos(at));
+    }
+  }
+
+  LinkedList<SpringSvsL> springlist;
+  LinkedList<ExtendableSpringSvsL> extspringlist;
+
+  {
+    ifstream sprfile(sprfilename);
+    if (!sprfile) {
+      AutoString filename("../");
+      filename+=sprfilename;
+      sprfile.clear();
+      sprfile.open(filename);
+      if (!sprfile) {
+	ERRORQUIT("Unable to open spring file.");
+      }
+    }
+    if (strlen(potplugin)>0) {
+      if (!check_plug_in(ArrayFunctionArray<Real>(),potplugin)) {
+	ERRORQUIT("Aborting");
+      }
+      read_spring_file(&extspringlist,sprfile,label,potplugin);
+      dirdep=1;
+    }
+    else {
+      read_spring_file(&springlist,&maxlpow,&dirdep,&concpow,sprfile,label);
+    }
+  }
+
+  LinkedList<rMatrix3d> dirdep_mat;
+  if (!dirdep) {
+    rMatrix3d *pid=new rMatrix3d;
+    pid->identity();
+    dirdep_mat << pid;
+  }
+  else {
+    SpaceGroup spacegroup;
+    find_spacegroup(&spacegroup.point_op,&spacegroup.trans,lat.cell,lat.atom_pos,lat.atom_type);
+    Array<rMatrix3d> pointgroup;
+    pointgroup_from_spacegroup(&pointgroup, spacegroup.point_op);
+    find_sym_const_tensor(&dirdep_mat, pointgroup,1);
+  }
+
+  Array2d<Real> redtonored;
+  Array<Real> conc;
+  Array<Real> red_conc;
+  {
+    Array2d<Real> m;
+    Array<Real> v;
+    calc_noredtored(&m,&v,lat,labellookup);
+    calc_redtonored(&redtonored, m,v);
+    //    if (!calc_concentration(&red_conc,lat,labellookup,str)) {
+    //      ERRORQUIT("Error calculating concentration: cannot map an atom in structure onto lattice site.");
+    //    }
+    calc_concentration(&red_conc, str.atom_type,label.get_size());
+    product(&conc,redtonored,red_conc);
+  }
+
+  MultiDimPoly multipoly;
+  {
+    int ddms=dirdep_mat.get_size();
+    Array<Real> maxpows(1+ddms+redtonored.get_size()(0));
+    Array<Real> dlineq(maxpows.get_size()),duineq(maxpows.get_size());
+    Array<Real> cineq(maxpows.get_size());
+    zero_array(&dlineq);
+    zero_array(&duineq);
+    zero_array(&cineq);
+    maxpows(0)=maxlpow;
+    for (int i=0; i<dirdep_mat.get_size(); i++) {
+      maxpows(1+i)=1;
+      dlineq(1+i)=-1;
+      duineq(1+i)=1;
+    }
+    for (int i=0; i<redtonored.get_size()(0); i++) {
+      maxpows(1+ddms+i)=concpow;
+      cineq(1+ddms+i)=1;
+    }
+    LinkedList<LinearInequality> linineq;
+    linineq << new LinearInequality(dlineq,-1) << new LinearInequality(duineq,1) << new LinearInequality(cineq,concpow);
+    multipoly.init(maxpows,linineq);
+  }
+
+  Array<Real> atomic_masses;
+  {
+    ifstream massfile;
+    if (strlen(massfilename)>0) {
+      massfile.open(massfilename);
+      if (!massfile) {
+	ERRORQUIT("Unable to open atomic masses file");
+      }
+    }
+    else {
+      AutoString configfilename(getenv("HOME"));
+      configfilename+="/.atat.rc";
+      ifstream configfile(configfilename);
+      if (!configfile) {
+	ERRORQUIT("$HOME/.atat.rc was not found.");
+      }
+      while (configfile.get()!='=') {};
+      skip_delim(configfile," \t");
+      AutoString massfilename2;
+      get_string(&massfilename2,configfile);
+      massfilename2+="/data/masses.in";
+      massfile.open(massfilename2);
+      if (!massfile) {
+	ERRORQUIT("Unable to open atomic masses file");
+      }
+    }
+    read_mass_file(&atomic_masses,massfile,label);
+  }
+
+  remove_vacancies(&str,label,"Vac");
+  remove_vacancies(&str,label,"Va");
+
+  Structure rel_str;
+  {
+    ifstream rel_strfile(rel_strfilename);
+    if (!rel_strfile) ERRORQUIT("Unable to open relaxed structure file");
+    parse_structure_file(&rel_str.cell,&rel_str.atom_pos,&rel_str.atom_type,label,rel_strfile);
+    wrap_inside_cell(&rel_str.atom_pos,rel_str.atom_pos,rel_str.cell);
+    reorder_atoms(&rel_str,str);
+  }
+
+  Array<Real> masses(rel_str.atom_type.get_size());
+  for (int at=0; at<rel_str.atom_type.get_size(); at++) {
+    masses(at)=atomic_masses(rel_str.atom_type(at));
+  }
+
+  if (strlen(kdispfile)>0) {
+    ifstream infile(kdispfile);
+    if (!infile) {
+      ERRORQUIT("Unable to open dispersion curve calculation input file.");
+    }
+    ofstream outffile("eigenfreq.out");
+    ofstream outvfile("eigenvect.out");
+    rMatrix3d recip=(!(~((rel_str.cell)*(!str.cell)*axes)));
+    while (skip_delim(infile)) {
+      int nbpts;
+      rVector3d k1,k2;
+      infile >> nbpts >> k1 >> k2;
+      k1=recip*k1;
+      k2=recip*k2;
+      LinkedList<PairSpring> fklist;
+      if (strlen(potplugin)>0) {
+	make_nn_forcek(&fklist, str, rel_str, extspringlist, dirdep_mat, red_conc);
+      }
+      else {
+	make_nn_forcek(&fklist, str, rel_str, springlist, dirdep_mat, conc, multipoly);
+      }
+      {
+	LinkedListIterator<PairSpring> ifk(fklist);
+	while (ifk) {
+	  if (norm(ifk->dr)>maxfklen) {
+	    delete fklist.detach(ifk);
+	  }
+	  else {
+	    ifk++;
+	  }
+	}
+      }
+      LinkedList<Array<Real> > freq;
+      LinkedList<Array2d<Complex> > eigvect;
+      calc_dispersion_curve(&freq,&eigvect, k1,k2,nbpts,fklist,masses,convfk/mass_unit);
+      LinkedListIterator<Array<Real> > i_freq(freq);
+      LinkedListIterator<Array2d<Complex> > i_eigvect(eigvect);
+      for (; i_freq; i_freq++, i_eigvect++) {
+	for (int i=0; i<i_freq->get_size(); i++) {
+	  outffile << (*i_freq)(i) << '\t';
+	}
+	outffile << endl;
+	outvfile << (*i_eigvect);
+      }
+    }
+  }
+  else {
+    iVector3d kmesh;
+    calc_k_mesh(&kmesh,str.cell,kppra/(Real)(str.atom_pos.get_size()));
+    int nT=(int)((T1-T0)/dT)+1;
+    Array<Array<Real> > F;
+    resize(&F,nT,ns);
+    ofstream vdosfile("vdos.out");
+    ofstream logfile("svsl.log");
+    logfile.setf(ios::fixed);
+    logfile.precision(sigdig);
+    logfile << "kmesh= " << kmesh << endl;
+    for (int is=0; is<ns; is++) {
+      cerr << is+1 << "/" << ns << endl;
+      Real iso_stretch=(1.+maxs*(Real)is/(Real)MAX(1,ns-1));
+      Structure stretched_str;
+      stretched_str.atom_type=rel_str.atom_type;
+      stretched_str.cell=iso_stretch*rel_str.cell;
+      stretched_str.atom_pos.resize(rel_str.atom_pos.get_size());
+      for (int at=0; at<rel_str.atom_pos.get_size(); at++) {
+	stretched_str.atom_pos(at)=iso_stretch*rel_str.atom_pos(at);
+      }
+      LinkedList<PairSpring> fklist;
+      if (strlen(potplugin)>0) {
+	make_nn_forcek(&fklist, str, stretched_str, extspringlist, dirdep_mat, red_conc);
+      }
+      else {
+	make_nn_forcek(&fklist, str, stretched_str, springlist, dirdep_mat, conc, multipoly);
+      }
+      {
+	LinkedListIterator<PairSpring> ifk(fklist);
+	while (ifk) {
+	  if (norm(ifk->dr)>maxfklen) {
+	    delete fklist.detach(ifk);
+	  }
+	  else {
+	    ifk++;
+	  }
+	}
+      }
+      logfile << "Number of NN springs: " << fklist.get_size() << endl;
+      LinkedListIterator<PairSpring> ifk(fklist);
+      for (; ifk; ifk++) {
+	logfile << "atoms: " << ifk->whichatom[0] << " " << ifk->whichatom[1] << endl;
+	logfile << "atom types: " << label(stretched_str.atom_type(ifk->whichatom[0])) << "-" << label(stretched_str.atom_type(ifk->whichatom[1])) << endl;
+	logfile << "|dr|: " << norm(ifk->dr) << endl;
+	logfile << "dr: " << ifk->dr << endl;
+	logfile << "cell shift: " <<  ifk->cell_shift << endl;
+	logfile << "fk matrix: " << endl << ifk->forcek << endl;
+      }
+      logfile << "end" << endl << endl;
+      if (strlen(bulkmodfile)) {
+	ifstream file(bulkmodfile);
+	if (!file) ERRORQUIT("Unable to open bulk modulus file.");
+	file >> bulkmod;
+      }
+      if (bulkmod==0.) bulkmod=calc_bulk_modulus(fklist,det(rel_str.cell));
+      logfile << "Bulk modulus: " << bulkmod << endl;
+      Real elasE=det(rel_str.cell)*bulkmod*pow(pow(iso_stretch,3.)-1.,2.)/2./(Real)(rel_str.atom_type.get_size());
+      LinkedList<Real> freq,weight;
+      if (!list_phonon_freq(&freq, &weight, kmesh, kshift, fklist, stretched_str.cell,masses,convfk/mass_unit)) {
+	if (!forceneg && robust_len==0.) {
+	  ERRORQUIT("Unstable modes found. Aborting.");
+	}
+      }
+      
+      LinkedListIterator<Real> ifreq(freq);
+      logfile << "Phonon frequencies:" << endl;
+      for ( ; ifreq; ifreq++) {
+	logfile << *ifreq << endl;
+      }
+      logfile << "end" << endl << endl;
+      
+      Array<Real> freqa;
+      LinkedList_to_Array(&freqa,freq);
+      Real xmin,xmax;
+      Array<Real> vdos;
+      smooth_density(&xmin,&xmax,&vdos,freqa);
+      Real df=(xmax-xmin)/(Real)(vdos.get_size()-1);
+      LinkedListIterator<Real> iw(weight);
+      Real w=(*iw)*(Real)(peratom ? 1:rel_str.atom_type.get_size())*perfewer;
+      for (int i=0; i<vdos.get_size(); i++) {
+	vdosfile << xmin+df*(Real)i << "\t" << w*vdos(i) << endl;
+      }
+      vdosfile << endl;
+
+      if (is==0) {
+	ofstream file("svib_ht");
+	file << calc_vib_entropy(freq,weight)*(Real)(peratom ? 1:rel_str.atom_type.get_size())*perfewer << endl;
+      }
+
+      logfile << "Free energy" << endl;
+      for (int it=0; it<nT; it++) {
+	Real T=T0+(Real)it*dT;
+	if (robust_len>0) {
+	  Real geomass=1.;
+	  for (int at=0; at<masses.get_size(); at++) {geomass*=masses(at);}
+	  geomass=mass_unit*pow(geomass,1./(Real)(masses.get_size()));
+	  Real L=pow(det(rel_str.cell)/(Real)(rel_str.atom_type.get_size())*exp(1.),1./3.)*sqrt(geomass/convfk)/2.;
+	  F(it)(is)=calc_vib_free_energy_robust(freq,weight,kboltzman*T,hplanck,robust_len*L)*(Real)(peratom ? 1:rel_str.atom_type.get_size());
+	}
+	else {
+	  F(it)(is)=(calc_vib_free_energy(freq,weight,kboltzman*T,hplanck)+elasE)*(Real)(peratom ? 1:rel_str.atom_type.get_size());
+	}
+	logfile << T << " " << iso_stretch << " " << F(it)(is) << endl;
+      }
+      logfile << "end" << endl << endl;
+    }
+    {
+      ofstream outfile("svsl.out");
+      ofstream fvibfile("fvib");
+      for (int it=0; it<nT; it++) {
+	Real pos=0;
+	Real minF=(ns==1 ? F(it)(0) : find_local_minimum(F(it),&pos));
+	outfile << (T0+(Real)it*dT) << " " << minF*perfewer << " " << pos*maxs/(Real)MAX(1,ns-1) << endl;
+	fvibfile << minF*perfewer << endl;
+      }
+    }
+  }
+}
diff --git a/src/svslhelp.hlp b/src/svslhelp.hlp
new file mode 100644
index 0000000..55a650d
--- /dev/null
+++ b/src/svslhelp.hlp
@@ -0,0 +1,106 @@
+This code calculates the vibrational free energy of a structure
+using the Stiffness VS Length method.
+
+Before using this code, you will probably first need to use the fitsvsl code, which
+generates the length-dependent force constants that the present needs as an input.
+
+It requires, as an input, 3 files:
+1) A 'relaxed' structure (the default file name is str_relax.out,
+   but it can be overridden with the -rs option).
+   This provides the actual atomic positions used in the calculations.
+   The format of this file is as described in the maps documentation (see maps -h).
+2) An 'unrelaxed' structure (the default file name is str.out,
+   but it can be overridden with the -us option).
+   This provides the ideal atomic positions that are used to automatically determine which atoms
+   lie in the nearest neighbor shell. This file can be the same as the relaxed structure
+   but then the determination of the nn shell may be less reliable.
+3) A spring constant file (the default is to lookup in slspring.out and ../slspring.out but
+   this can be overridden with the -sp option).
+   This file provides the bond stiffness vs bond length relationships that are
+   used to determine the force constants of the springs joining neighboring atoms.
+   The format of this file is described in the documentation of the fitsvsl code, which is
+   a utility that fits such spring constants.
+
+A number of optional files can be given as well.
+4) An input file defining the atomic masses. By default, the code looks up in the
+   ~/.atat.rc file to determine the directory where atat is installed and then
+   loads the file data/masses.in. This behavior can be overridden with the -m option.
+5) By default, the bulk modulus is calculated from the force constants but it
+   can also be read from a file (whose name is specified with the -bf option) or
+   specified on the command line with the -b option.
+
+The parameters that govern the accuracy of the calculations are as follows.
+The default values are all reasonable.
+   The code uses the quasiharmonic approximation account for thermal expansion.
+   For this purpose, it calculates the vibrational free for a range of lattice parameters
+   from the 0K value to the (1+ms) larger, where ms is the number specified in the -ms option.
+   The -ns option gives the number of volumes considered.
+   Setting -ns=1 selects the harmonic (instead of the quasiharmonic) approximation.
+
+   The code calculates the vibrational free energy from temperature T0 to T1 in steps of dT.
+   a) The defaults are T0=0 T1=2000 dT=100.
+   b) If a file Trange.in exists in the upper directory, it is used to set T0,T1,dT:
+      Trange.in must contain two numbers on one line separated by a space: T1 (T1/dT+1).
+      Note that T0=0 always.
+      For phase diagram calculations, you must use this method to specify the temperature range.
+   c) These defaults can be overridden by the -T0, -T1 and -dT options.
+
+   The kpoint sampling is specified with the -kp option. The actual number of kpoints used
+   is the number give divided by the number of atoms in the cell.
+
+-> Phonon Dispersion curves
+The -df=inputfile option invokes the phonon dispersion curve module.
+The syntax of the input file is:
+[nb of points] [kx1] [ky1] [kz1] [kx2] [ky2] [kz2]
+repeat...
+
+Each line of input defines one segment (kx1,ky1,kz1)-(kx2,ky2,kz2)
+along which the dispersion curve is to be calculated.
+[nb of points] specifies the number of points sampled along the segment.
+The coordinates are in multiple of the reciprocal cell defined by the axes in the
+file specified by the -us option (or, by default, in the str.out file).
+(The k-point coordinates are appropriately strained
+by the amount needed for the str.out file to be identical to the str_relax.out file.)
+The phonon frequencies are output in the eigenfreq.out file.
+
+Other parameters can be altered, if needed.
+   The physical constants are set by default for
+         force constants input in eV/Angstrom^2
+         temperature in K
+         free energy in eV
+         frequencies in Hz
+         masses      in a.u.
+   They can be altered by the -hb, -kb, -cfk and -mu options.
+
+   By default the code give free energies per unit cell, but the -pa option gives them per atom.
+   The -sc option can provide a multiplicative factor for other conventions (e.g. per formula unit).
+
+   By default, the code aborts whenever unstable modes are found, unless the -fn option is specified.
+
+   Contact the author for information about the -df and -sf options.
+
+The output files are as follows:
+
+svsl.log :  a log file giving some of the intermediate steps of the calculations
+vdos.out:   the phonon density of states for each lattice parameter considered (unstable modes appear
+            as negative frequencies).
+svsl.out:   gives along each row, the temperature, the free energy, and the linear thermal expansion
+            (e.g. 0.01 means that the lattice has expansion by 1% at that temperature).
+fvib:       gives only the free energy
+
+-> For including vibrations in phase diagram calculations
+
+ You are likely to use this code as follow:
+
+  #first create the Trange.in file for up to 2000K in intervals of 100K:
+  echo 2000 21 > Trange.in
+
+  #This executes the svsl code in each subdirectory containing str_relax.out but no error file.
+  foreachfile -e str_relax.out pwd \\; svsl [options if desired]
+
+  #constructs a cluster expansion of the vibrational free energy (eci are in fvib.eci)
+  clusterexpand fvib
+
+  #add the energetic eci from eci.out to the vibrational eci from fvib.eci and create the teci.out
+  #file that will be read by the Monte Carlo code.
+  mkteci fvib.eci
diff --git a/src/symbrklib b/src/symbrklib
new file mode 100755
index 0000000..f6ea8d4
--- /dev/null
+++ b/src/symbrklib
@@ -0,0 +1,82 @@
+#!/usr/bin/perl
+
+my $atatdir;
+BEGIN {
+    open(my $cf,"<",join('/',$ENV{"HOME"},".atat.rc")) or die "Can't open ~/.atat.rc\n";
+    $atatdir = <$cf>;
+    chomp $atatdir;
+    $atatdir =~ s/.*atatdir\s*=\s*//g;
+}
+
+my @relaxpath;
+
+$relaxpath{"bcc-fcc"}=q{
+1 1 {1+x*(sqrt(2)-1)} 90 90 90
+-0.5 0.5 0.5
+0.5 -0.5 0.5
+0.5 0.5 -0.5
+0 0 0 {A}
+};
+
+$relaxpath{"bcc-hcp"}=q{
+#const a=1; b=sqrt(2); c=sqrt(2);
+#const d=x/12.; th=109.47*(1-x)+x*120;
+#const deg=3.14159/180; e=sqrt(sin(th*deg/2)/cos(th*deg/2)/sqrt(2));
+{a/e} {b*e} {c} 90 90 90
+0.5 -0.5 0
+0.5 0.5 0
+0 0 1
+0 {0.25+d} 0.25 {A}
+0 {0.75-d} 0.75 {A}
+};
+
+if ( (@ARGV == 0) || ($ARGV[0] eq "-h") ) {
+  print q{Usage: symbrklib [-s fraction] [element] [initial_structure] [final_structure]
+Currently, the initial and final structures can be one of bcc,fcc,hcp.
+The -s option (optional) indicates to just generate a small distortion (a given fraction along the instability path).
+This command is intended to be run before robustrelax_xxxx
+};
+exit;
+}
+
+my $x=1;
+my $x0=0;
+
+my @myargv=@ARGV;
+if ($ARGV[0] eq "-s") {
+  $x=$myargv[1];
+  shift @myargv;
+  shift @myargv;
+}
+
+my $pathname;
+if ($myargv[1] gt $myargv[2]) {
+  $pathname=$myargv[2] . '-' . $myargv[1];
+  $x=1-$x;
+  $x0=1-$x0;
+}
+else {
+  $pathname=$myargv[1] . '-' . $myargv[2];
+}
+
+if ( $relaxpath{$pathname} eq "" ) {
+  print "Unkown instability path: $pathname\n";
+  exit;
+}
+
+{
+    open(my $fh,">","path.sspp");
+    print $fh "#const x=$x;\n";
+    print $fh qq{#const A="$myargv[0]";};
+    print $fh $relaxpath{$pathname};
+}
+system("sspp < path.sspp > path.in; nntouch -l=path.in -r=$atatdir/data/radii.in > str_hint.out");
+
+{
+    open(my $fh,">","path.sspp");
+    print $fh "#const x=$x0;\n";
+    print $fh qq{#const A="$myargv[0]";};
+    print $fh $relaxpath{$pathname};
+}
+system("sspp < path.sspp > path.in; nntouch -l=path.in -r=$atatdir/data/radii.in > str_sup.out");
+system("rm -f path.in path.sspp");
diff --git a/src/teci.c++ b/src/teci.c++
new file mode 100644
index 0000000..89b3e44
--- /dev/null
+++ b/src/teci.c++
@@ -0,0 +1,105 @@
+#include "teci.h"
+
+void make_eci_list(LinkedList<Real> *pecilist, const PolyInterpolatorBig<Array<Real> > &teci, Real T) {
+  pecilist->delete_all();
+  Array<Real> eciarray;
+  teci.interpol(&eciarray,T);
+  (*pecilist) << eciarray;
+}
+
+void read_t_dep_eci_file(PolyInterpolatorBig<Array<Real> > *pteci, PolyInterpolatorBig<Array<Real> > *pteeci, int ncluster, Real kboltzman)  {
+  ifstream tecifile("teci.out");
+  if (tecifile) {
+    Real Tmax;
+    int nT;
+    tecifile >> Tmax >> nT;
+    Tmax*=kboltzman;
+    Array<Array<Real> > ecis(nT);
+    for (int it=0; it<nT; it++) {
+      ecis(it).resize(ncluster);
+      for (int c=0; c<ncluster; c++) {
+	tecifile >> ecis(it)(c);
+      }
+    }
+    pteci->init(0.,Tmax,ecis);
+    Array<Array<Real> > eecis(nT-1);
+    eecis(0)=ecis(0);
+    Real dT=Tmax/(Real)(nT-1);
+    for (int it=1; it<nT-1; it++) {
+      Real T=dT*(Real)it;
+      diff(&eecis(it),ecis(it+1),ecis(it-1));
+      product(&eecis(it),eecis(it),-T/(2.*dT));
+    }
+    pteeci->init(0.,Tmax,eecis);
+  } else {
+    ifstream ecifile("eci.out");
+    if (!ecifile) ERRORQUIT("Unable to open eci.out");
+    Array<Array<Real> > ecis(1);
+    Array<Array<Real> > eecis(1);
+    ecis(0).resize(ncluster);
+    eecis(0).resize(ncluster);
+    for (int c=0; c<ecis(0).get_size(); c++) {
+      ecifile >> ecis(0)(c);
+      eecis(0)(c)=0.;
+    }
+    pteci->init(0.,1.,ecis);
+    pteeci->init(0.,1.,eecis);
+  }
+}
+
+/*
+void fix_energy(MCOutputData *pmcdata, const PolyInterpolatorBig<Array<Real> > &teci, Real T) {
+
+  Array<Real> eci1,eci0,eeci,tmp;
+  Real dT=teci.max()*1e-3;
+  teci.interpol(&eci1,T+dT);
+  teci.interpol(&eci0,T-dT);
+  diff(&eeci,eci1,eci0);
+  product(&eeci,eeci,-T/(2.*dT));
+  product_diag(&tmp,pmcdata->mult,pmcdata->corr);
+  pmcdata->E+=inner_product(eeci,tmp);
+}
+*/
+
+void fix_energy(Real *pE, const Array<Real> &mult, const Array<Real> &corr, const PolyInterpolatorBig<Array<Real> > &teci, Real T) {
+  Array<Real> eci1,eci0,eeci,tmp;
+  Real dT=teci.max()*1e-3;
+  teci.interpol(&eci1,T+dT);
+  teci.interpol(&eci0,T-dT);
+  diff(&eeci,eci1,eci0);
+  product(&eeci,eeci,-T/(2.*dT));
+  product_diag(&tmp,mult,corr);
+  (*pE)+=inner_product(eeci,tmp);
+}
+
+TDependentECIPhase::TDependentECIPhase(const char *_label,
+				       const Structure &_lattice, const SpaceGroup &_space_group,
+				       const Structure &_str,
+				       const LinkedList<ArrayrVector3d> &_cluster_list,
+				       const PolyInterpolatorBig<Array<Real> > &_teci):
+  PhaseThermoData(), labeltocreate(_label),
+  lattice(_lattice), space_group(_space_group), str(_str),
+  cluster_list(_cluster_list), teci(_teci) {phase=NULL;}
+    
+void TDependentECIPhase::set_T_mu(Real T, Real mu) {
+  if (phase) {
+    delete phase;
+  }
+  LinkedListIterator<PhaseThermoData> i(phaseobjectlist.list);
+  for ( ;i; i++) {
+    if (strcmp(labeltocreate,i->object_label())==0) {
+      phase=i->new_object();
+      break;
+    }
+  }
+  LinkedList<Real> ecilist;
+  make_eci_list(&ecilist,teci,T);
+  phase->init(lattice,space_group,str,cluster_list,ecilist);
+  phase->set_T_mu(T,mu);
+  cur_phi=phase->phi();
+  cur_x=phase->x();
+}
+
+void TDependentECIPhase::write(ostream &file) {
+  phase->write(file);
+}
diff --git a/src/teci.hh b/src/teci.hh
new file mode 100644
index 0000000..de65c4e
--- /dev/null
+++ b/src/teci.hh
@@ -0,0 +1,32 @@
+#include "stringo.h"
+#include "arraylist.h"
+#include "linalg.h"
+//#include "mclib.h"
+#include "drawpd.h"
+
+void make_eci_list(LinkedList<Real> *pecilist, const PolyInterpolatorBig<Array<Real> > &teci, Real T);
+
+void read_t_dep_eci_file(PolyInterpolatorBig<Array<Real> > *pteci, PolyInterpolatorBig<Array<Real> > *peeci, int ncluster, Real kboltzman);
+
+//void fix_energy(MCOutputData *pmcdata, const PolyInterpolatorBig<Array<Real> > &teeci, Real T);
+
+void fix_energy(Real *pE, const Array<Real> &mult, const Array<Real> &corr, const PolyInterpolatorBig<Array<Real> > &teci, Real T);
+
+class TDependentECIPhase: public PhaseThermoData {
+  AutoString labeltocreate;
+  Structure lattice;
+  SpaceGroup space_group;
+  Structure str;
+  LinkedList<ArrayrVector3d> cluster_list;
+  PolyInterpolatorBig<Array<Real> > teci;
+  PhaseThermoData *phase;
+ public:
+  TDependentECIPhase(const char *_label,
+		     const Structure &_lattice, const SpaceGroup &_space_group,
+		     const Structure &_str,
+		     const LinkedList<ArrayrVector3d> &_cluster_list,
+		     const PolyInterpolatorBig<Array<Real> > &_teci);
+  ~TDependentECIPhase(void) {delete phase;}
+  void set_T_mu(Real T, Real mu);
+  void write(ostream &file);
+};
diff --git a/src/tensor.hh b/src/tensor.hh
new file mode 100644
index 0000000..a2032c6
--- /dev/null
+++ b/src/tensor.hh
@@ -0,0 +1,83 @@
+#ifndef __TENSOR_H__
+#define __TENSOR_H__
+
+#include <math.h>
+#include "misc.h"
+#include "linalg.h"
+
+template<class T>
+class Tensor {
+protected:
+  Array<int> dim;
+  Array<T> x;
+public:
+  Tensor(void): dim(), x() {}
+  Tensor(const Tensor<T> &a): dim(a.dim), x(a.x) {}
+  void operator=(const Tensor<T> &a) {
+    dim=a.dim;
+    x=a.x;
+  }
+  Tensor(const Array<int> &_dim): dim(), x() {
+    resize(_dim);
+  }
+  void resize(const Array<int> &_dim) {
+    dim=_dim;
+    int m=1;
+    for (int i=0; i<dim.get_size(); i++) {m*=dim(i);}
+    x.resize(m);
+  }
+  void zero(void) {
+    zero_array(&x);
+  }
+  T& operator()(const Array<int> &k) {
+    int j=0;
+    for (int i=0; i<dim.get_size(); i++) {
+      j=j*dim(i)+k(i);
+    }
+    return x(j);
+  }
+  const T& operator()(const Array<int> &k) const {
+    int j=0;
+    for (int i=0; i<dim.get_size(); i++) {
+      j=j*dim(i)+k(i);
+    }
+    return x(j);
+  }
+  const Array<int> & get_size(void) const {return dim;}
+  void operator+=(const Tensor<T> &a) {
+    sum(&x,x,a.x);
+  }
+  void operator-=(const Tensor<T> &a) {
+    diff(&x,x,a.x);
+  }
+  void operator*=(Real a) {
+    for (int i=0; i<x.get_size(); i++) {
+      x(i)*=a;
+    }
+  }
+  void operator/=(Real a) {
+    for (int i=0; i<x.get_size(); i++) {
+      x(i)/=a;
+    }
+  }
+  friend Real norm(const Tensor<T> &t) {
+    Real sum=0.;
+    for (int i=0; i<t.x.get_size(); i++) {
+      sum+=sqr(t.x(i));
+    }
+    return sqrt(sum);
+  }
+  T * get_buf(void) {
+    return x.get_buf();
+  }
+  Array<T> & vectorize(void) {
+    return x;
+  }
+  Array<T> const & vectorize(void) const {
+    return x;
+  }
+};
+
+#define rTensor Tensor<Real>
+
+#endif
diff --git a/src/tensorsym.c++ b/src/tensorsym.c++
new file mode 100644
index 0000000..81b96d4
--- /dev/null
+++ b/src/tensorsym.c++
@@ -0,0 +1,372 @@
+#include "tensorsym.h"
+#include "lstsqr.h"
+#include "phonlib.h"
+
+void apply_symmetry(rTensor *ptt, const rMatrix3d &op, const rTensor &t) {
+  ptt->resize(t.get_size());
+  ptt->zero();
+  int rank=t.get_size().get_size();
+  MultiDimIterator<Array<int> > i(t.get_size());
+  for (; i; i++) {
+    MultiDimIterator<Array<int> > j(t.get_size());
+    for (; j; j++) {
+      Real acc=1.;
+      for (int k=0; k<rank; k++) {
+	acc*=op(((Array<int> &)i)(k),((Array<int> &)j)(k));
+      }
+      (*ptt)(i)+=t(j)*acc;
+    }
+  }
+}
+
+int symmetrize(rTensor *psymt, const rTensor &t, const SpaceGroup &space_group) {
+  psymt->resize(t.get_size());
+  psymt->zero();
+  Real n0=norm(t);
+  if (n0<zero_tolerance) {
+    *psymt=t;
+    return 0;
+  }
+  //  Real nelem=pow(3.,t.get_size().get_size());
+  //  Real nelem=(Real)(space_group.point_op.get_size());
+  for (int i=0; i<space_group.point_op.get_size(); i++) {
+    rTensor tt;
+    apply_symmetry(&tt,space_group.point_op(i),t);
+    (*psymt)+=tt;
+  }
+  (*psymt)/=(Real)(space_group.point_op.get_size());
+  Real n=norm((*psymt));
+  if (n/n0>zero_tolerance) {
+    (*psymt)/=n;
+    return 1;
+  }
+  else {
+    return 0;
+  }
+}
+
+void transpose(rTensor *psymt, const rTensor &t, int row, int col) {
+  psymt->resize(t.get_size());
+  MultiDimIterator<Array<int> > i(t.get_size());
+  for (; i; i++) {
+    Array<int> ti(i);
+    swap(&(ti(row)),&(ti(col)));
+    (*psymt)(ti)=t(i);
+  }
+}
+
+void transpose(rTensor *pt, int row, int col) {
+  rTensor tmp(*pt);
+  transpose(pt,tmp,row,col);
+}
+
+void transpose(rTensor *psymt, const rTensor &t, const Array<int> &map) {
+  psymt->resize(t.get_size());
+  Array<int> ti(map.get_size());
+  MultiDimIterator<Array<int> > i(t.get_size());
+  for (; i; i++) {
+    Array<int> &ai=(Array<int> &)i;
+    for (int k=0; k<map.get_size(); k++) {ti(k)=ai(map(k));}
+    (*psymt)(ti)=t(ai);
+  }
+}
+
+void calc_flip_group(Array<Array<int> > *pgroup, int rank, const Array<Array<int> > &flip) {
+  LinkedList<Array<int> > group;
+  Array<int> map(rank);
+  for (int j=0; j<rank; j++) {map(j)=j;}
+  group << new Array<int>(map);
+  for (int f=0; f<flip.get_size(); f++) {
+    LinkedListIterator<Array<int> > i(group);
+    int n=group.get_size();
+    for (; n>0; i++,n--) {
+      map=*i;
+      for (int p=0; p<flip(f).get_size(); p+=2) {
+	swap(&(map(flip(f)(p))),&(map(flip(f)(p+1))));
+      }
+      LinkedListIterator<Array<int> > j(group);
+      for ( ; j; j++) {
+	if ((*j)==map) break;
+      }
+      if (!j) {
+	group << new Array<int>(map);
+      }
+    }
+  }
+  LinkedList_to_Array(pgroup,group);
+}
+
+void symmetrize_flip(rTensor *psymt, const Array<Array<int> > &flipgroup) { 
+  rTensor t(*psymt);
+  for (int f=1; f<flipgroup.get_size(); f++) {
+    rTensor ft;
+    transpose(&ft,t,flipgroup(f));
+    (*psymt)+=ft;
+  }
+  (*psymt)/=(Real)(flipgroup.get_size());
+}
+
+/*
+void symmetrize(rTensor *psymt, const Array<Array<int> > &flip) { 
+  for (int f=0; f<flip.get_size(); f++) {
+    rTensor ft(*psymt);
+    for (int i=0; i<flip(f).get_size(); i+=2) {
+      transpose(&ft,flip(f)(i),flip(f)(i+1));
+    }
+    (*psymt)+=ft;
+  }
+}
+*/
+
+/*
+int symmetrize(rTensor *psymt, const rTensor &t, const SpaceGroup &space_group, const Array<Array<int> > &flip) { 
+  if (!symmetrize(psymt, t,space_group)) {
+    return 0;
+  }
+  symmetrize(psymt, flip);
+  Real n=norm((*psymt));
+  if (fabs(n)>zero_tolerance) {
+    (*psymt)/=n;
+    return 1;
+  }
+  else {
+    return 0;
+  }
+}
+*/
+
+void find_symmetric_basis(Array<rTensor> *pbasis, int rank, const SpaceGroup &space_group, const Array<Array<int> > &flip) {
+  Array<Array<int> > flipgroup;
+  calc_flip_group(&flipgroup, rank,flip);  
+  int dim=3;
+  Array<Array<Real> > basis;
+  int nb_in_basis=0;
+  Array<int> size(rank);
+  for (int i=0; i<size.get_size(); i++) {size(i)=dim;}
+  rTensor t(size);
+  rTensor done(size);
+  done.zero();
+  MultiDimIterator<Array<int> > i(size);
+  for (; i; i++) {
+    if (done(i)==0.) {
+      t.zero();
+      t(i)=1.;
+      symmetrize_flip(&t,flipgroup);
+      rTensor st;
+      if (symmetrize(&st,t,space_group)) {
+	build_basis(&basis,&nb_in_basis,st.vectorize());
+      }
+      done+=t;
+    }
+  }
+  gram_schmidt(&basis,basis);
+  pbasis->resize(nb_in_basis);
+  for (int j=0; j<nb_in_basis; j++) {
+    (*pbasis)(j).resize(size);
+    (*pbasis)(j).vectorize()=basis(j);
+  }
+}
+
+void print_harm(const rTensor &t) {
+  MultiDimIterator<Array<int> > j(t.get_size());
+  for (; j; j++) {
+    Array<int> &aj=(Array<int> &)j;
+    if (fabs(t(aj))>zero_tolerance) {
+      Array<int> p(3);
+      zero_array(&p);
+      int s=1;
+      for (int k=0; k<aj.get_size(); k++) {p(aj(k))++;}
+      for (int k=0; k<aj.get_size()-1; k++) {if (aj(k)>aj(k+1)) {s=0;}}
+      char c[]="xyz";
+      if (s) {
+	cerr << " + " << t(aj)*factorial(t.get_size().get_size())/(factorial(p(0))*factorial(p(1))*factorial(p(2)));
+	for (int k=0; k<3; k++) {if (p(k)>0) {cerr << "*" << c[k] << "^" << p(k);}}
+      }
+    }
+  }
+  cerr << endl;
+}
+
+void find_symmetric_basis_projection(Array<rTensor> *pbasis, int rank, const SpaceGroup &space_group, const Array<Array<int> > &flip, const Array<rTensor> &proj, int paral ) {
+  if (proj.get_size()==0) {
+    if (paral==0) {find_symmetric_basis(pbasis, rank,space_group,flip);}
+    return;
+  }
+  Real nelem=pow(3.,(Real)rank);
+  Array<Array<int> > flipgroup;
+  calc_flip_group(&flipgroup, rank,flip);
+  int dim=3;
+  Array<Array<Real> > basis;
+  int nb_in_basis=0;
+  Array<int> size(rank);
+  for (int i=0; i<size.get_size(); i++) {size(i)=dim;}
+  rTensor t(size);
+  rTensor done(size);
+  done.zero();
+
+  Array2d<Real> mat(t.vectorize().get_size(),proj.get_size());
+  for (int j=0; j<proj.get_size(); j++) {
+    for (int k=0; k<proj(j).vectorize().get_size(); k++) {
+      mat(k,j)=proj(j).vectorize()(k);
+    }
+  }
+  // cerr << mat;
+  Array2d<Real> projmat,imat;
+  invert_matrix_tall(&imat,mat);
+  product(&projmat, mat,imat);
+  if (!paral) {
+    product(&projmat,projmat,-1.);
+    for (int j=0; j<projmat.get_size()(0); j++) {
+      projmat(j,j)+=1.;
+    }
+  }
+  //  cerr << projmat;
+  MultiDimIterator<Array<int> > i(size);
+  for (; i; i++) {
+    if (done(i)==0.) {
+      t.zero();
+      t(i)=1.;
+      symmetrize_flip(&t,flipgroup);
+      rTensor st;
+      if (symmetrize(&st,t,space_group)) {
+	rTensor pt(size);
+	product(&(pt.vectorize()),projmat,st.vectorize());
+	if (norm(pt)/norm(st.vectorize())>zero_tolerance) {
+	  build_basis(&basis,&nb_in_basis,pt.vectorize());
+	}
+      }
+      done+=t;
+    }
+  }
+  gram_schmidt(&basis,basis);
+  pbasis->resize(nb_in_basis);
+  for (int j=0; j<nb_in_basis; j++) {
+    (*pbasis)(j).resize(size);
+    (*pbasis)(j).vectorize()=basis(j);
+  }
+}
+
+void all_flip(Array<Array<int> > *pflip, int rank) {
+  pflip->resize(rank*(rank-1)/2);
+  int f=0;
+  for (int i=0; i<rank; i++) {
+    for (int j=0; j<i; j++) {
+      (*pflip)(f).resize(2);
+      (*pflip)(f)(0)=i;
+      (*pflip)(f)(1)=j;
+      f++;
+    }
+  }
+}
+
+void calc_sym_harmonics(Array<rTensor> *pbasis, int rank, const SpaceGroup &space_group) {
+  int dim=3;
+  Array<int> size(rank);
+  for (int i=0; i<size.get_size(); i++) {size(i)=dim;}
+
+  Array<Array<int> > flip;
+  all_flip(&flip,rank);
+  Array<Array<int> > flipgroup;
+  calc_flip_group(&flipgroup, rank,flip);
+  Array<rTensor> proj_2;
+  if (rank>2) {
+    Array<Array<int> > flip_2;
+    all_flip(&flip_2,rank-2);
+    //    Array<Array<int> > flipgroup_2;
+    //    calc_flip_group(&flipgroup_2, rank-2,flip_2);
+    Array<rTensor> basis_2;
+    //    SpaceGroup space_group_2;
+    //    space_group_2.cell=space_group.cell;
+    //    space_group_2.point_op.resize(1);
+    //    space_group_2.point_op(0).identity();
+    //    space_group_2.trans.resize(1);
+    //    space_group_2.trans(0)=rVector3d(0.,0.,0.);
+    find_symmetric_basis(&basis_2, rank-2,space_group,flip_2);
+    proj_2.resize(basis_2.get_size());
+    for (int i=0; i<proj_2.get_size(); i++) {
+      rTensor tmp(size);
+      MultiDimIterator<Array<int> > j(size);
+      for (; j; j++) {
+	Array<int> subj;
+	extract_elements(&subj,(Array<int> &)j,2,rank);
+	Array<int> &aij=(Array<int> &)j;
+	tmp(j)=basis_2(i)(subj)*(aij(0)==aij(1));
+      }
+      //cerr << flip << endl;
+      //print_harm(tmp);
+      //      apply_symmetry(&(proj_2(i)),space_group.point_op(1),tmp);
+      //      cerr << space_group.point_op(1) << endl;
+      //      print_harm(proj_2(i));
+      //      exit(1);
+      //      cerr << space_group.point_op.get_size() << endl;
+      symmetrize_flip(&tmp,flipgroup);
+      symmetrize(&(proj_2(i)),tmp,space_group);
+      //print_harm(proj_2(i));
+      //exit(1);
+      //cerr << proj_2(i).get_size() << proj_2(i).vectorize();
+    }
+  }
+  else if (rank==2) {
+    proj_2.resize(1);
+    proj_2(0).resize(size);
+    MultiDimIterator<Array<int> > j(size);
+    for (; j; j++) {
+      Array<int> &aij=(Array<int> &)j;
+      proj_2(0)(j)=(aij(0)==aij(1));
+    }
+  }
+
+  //      find_symmetric_basis(pbasis, rank,space_group,flip);
+  find_symmetric_basis_projection(pbasis, rank,space_group,flip,proj_2,0);
+}
+
+void find_symmetry_breaking_basis(Array<rTensor> *pbasis, int rank, const SpaceGroup &space_group, const Array<Array<int> > &flip) {
+  Array<Array<int> > flipgroup;
+  calc_flip_group(&flipgroup, rank,flip);
+  Array<rVector3d> special_dir;
+  Array<rVector3d> all_dir(3);
+  find_special_direction(&special_dir,NULL,space_group.point_op);
+  for (int i=0; i<special_dir.get_size(); i++) {
+    all_dir(i)=special_dir(i);
+  }
+  if (special_dir.get_size()==1) {
+    all_dir(1)=find_perpendicular(all_dir(0));
+  }
+  if (special_dir.get_size()<3) {
+    all_dir(2)=all_dir(0)^all_dir(1);
+  }
+
+  int dim=3;
+  LinkedList<rTensor> tensor_list;
+  Array<Array<Real> > basis;
+  int nb_in_basis=0;
+  Array<int> size(rank);
+  for (int i=0; i<size.get_size(); i++) {size(i)=dim;}
+  rTensor t(size);
+  MultiDimIterator<Array<int> > i(size);
+  for (; i; i++) {
+    MultiDimIterator<Array<int> > j(size);
+    for (; j; j++) {
+      Real a=1.;
+      for (int k=0; k<rank; k++) {
+	a*=all_dir(((Array<int>&)i)(k))(((Array<int>)j)(k));
+      }
+      t(j)=a;
+    }
+    symmetrize_flip(&t,flipgroup);
+    int added=0;
+    for (int op=0; op<space_group.point_op.get_size(); op++) {
+      rTensor st;
+      apply_symmetry(&st,space_group.point_op(op),t);
+      if (build_basis(&basis,&nb_in_basis,st.vectorize())) {
+	added=1;
+      }
+    }
+    if (added) {
+      normalize(&(t.vectorize()));
+      tensor_list << new rTensor(t);
+    }
+  }
+  LinkedList_to_Array(pbasis,tensor_list);
+}
+
diff --git a/src/tensorsym.hh b/src/tensorsym.hh
new file mode 100644
index 0000000..5d41203
--- /dev/null
+++ b/src/tensorsym.hh
@@ -0,0 +1,19 @@
+#include "tensor.h"
+#include "findsym.h"
+
+void apply_symmetry(rTensor *ptt, const rMatrix3d &op, const rTensor &t);
+int symmetrize(rTensor *psymt, const rTensor &t, const SpaceGroup &space_group);
+//void symmetrize(rTensor *psymt, const Array<Array<int> > &flip);
+void transpose(rTensor *psymt, const rTensor &t, int row, int col);
+void transpose(rTensor *psymt, int row, int col);
+void transpose(rTensor *psymt, const rTensor &t, const Array<int> &map);
+int symmetrize(rTensor *psymt, const rTensor &t, const SpaceGroup &space_group, const Array<Array<int> > &flip);
+void calc_flip_group(Array<Array<int> > *pgroup, int rank, const Array<Array<int> > &flip);
+void symmetrize_flip(rTensor *psymt, const Array<Array<int> > &flipgroup);
+void find_symmetric_basis(Array<rTensor> *pbasis, int rank, const SpaceGroup &space_group, const Array<Array<int> > &flip);
+void find_symmetry_breaking_basis(Array<rTensor> *pbasis, int rank, const SpaceGroup &space_group, const Array<Array<int> > &flip);
+
+void find_symmetric_basis_projection(Array<rTensor> *pbasis, int rank, const SpaceGroup &space_group, const Array<Array<int> > &flip, const Array<rTensor> &proj, int paral );
+void all_flip(Array<Array<int> > *pflip, int rank);
+void calc_sym_harmonics(Array<rTensor> *pbasis, int rank, const SpaceGroup &space_group);
+void print_harm(const rTensor &t);
diff --git a/src/test.c++ b/src/test.c++
new file mode 100644
index 0000000..4c9c7cb
--- /dev/null
+++ b/src/test.c++
@@ -0,0 +1,45 @@
+//#include <strstream.h>
+#include "linalg.h"
+#include "chull.h"
+#include <fstream.h>
+#include "integer.h"
+
+int main(void) {
+  int sd;
+  cin >> sd;
+  rndseed(sd);
+  zero_tolerance=1e-5;
+  int d=3;
+  int n=55;
+  Array<Array<Real> > x(n);
+  for (int i=0; i<n; i++) {
+    x(i).resize(d);
+    for (int j=0; j<d; j++) {
+      x(i)(j)=uniform01();
+    }
+  }
+  Array<Real> ground(d);
+  zero_array(&ground);
+  //  ground(d-1)=-1;
+  LinkedList<PolytopeFace> hull;
+  calc_convex_hull(&hull, x,ground);
+  ofstream pfile("pts.out");
+  for (int i=0; i<n; i++) {
+    for (int j=0; j<d; j++) {
+      pfile << x(i)(j) << " ";
+    }
+    pfile << endl;
+  }
+  ofstream hfile("hull.out");
+  LinkedListIterator<PolytopeFace> h(hull);
+  for (; h; h++) {
+    for (int j=0; j<=h->pts.get_size(); j++) {
+      int i=h->pts(j % (h->pts.get_size()));
+      for (int j=0; j<d; j++) {
+	hfile << x(i)(j) << " ";
+      }
+      hfile << endl;
+    }
+    hfile << endl << endl;
+  }
+}
diff --git a/src/testcomplex.c++ b/src/testcomplex.c++
new file mode 100644
index 0000000..7317c92
--- /dev/null
+++ b/src/testcomplex.c++
@@ -0,0 +1,7 @@
+#include "machdep.h"
+#include <complex>
+using namespace std;
+
+int main(void) {
+  complex<double> c;
+}
diff --git a/src/testconst.c++ b/src/testconst.c++
new file mode 100644
index 0000000..f6f0816
--- /dev/null
+++ b/src/testconst.c++
@@ -0,0 +1,3 @@
+int main(int argc, char *argv[]) {
+  char *str="test";
+}
diff --git a/src/testdoth.c++ b/src/testdoth.c++
new file mode 100644
index 0000000..2ee8159
--- /dev/null
+++ b/src/testdoth.c++
@@ -0,0 +1,4 @@
+#include <iostream.h>
+
+int main(int argc, char *argv[]) {
+}
diff --git a/src/testeof.c++ b/src/testeof.c++
new file mode 100644
index 0000000..e03ead9
--- /dev/null
+++ b/src/testeof.c++
@@ -0,0 +1,16 @@
+#include "parse.h"
+
+int main(void) {
+  char c;
+  cin >> c;
+  cout << c << endl;
+  cout << cin.eof() << endl;
+  cin >> c;
+  cout << c << endl;
+  cout << cin.eof() << endl;
+  cin.putback(c);
+  cout << cin.eof() << endl;
+  cin >> c;
+  cout << c << endl;
+  cout << cin.eof() << endl;
+}
diff --git a/src/testfriend.c++ b/src/testfriend.c++
new file mode 100644
index 0000000..c2855cc
--- /dev/null
+++ b/src/testfriend.c++
@@ -0,0 +1,10 @@
+class C {
+public:
+  friend int fr(int x) {
+    return 1;
+  }
+};
+
+int main(int argc, char *argv[]) {
+  int y=fr(2);
+}
diff --git a/src/testlat.c++ b/src/testlat.c++
new file mode 100644
index 0000000..cb611ff
--- /dev/null
+++ b/src/testlat.c++
@@ -0,0 +1,61 @@
+#include <fstream.h>
+#include "parse.h"
+#include "getvalue.h"
+#include "version.h"
+
+char *helpstring="Insert more help here";
+
+int main(int argc, char *argv[]) {
+  // parsing command line. See getvalue.hh for details;
+  char *latfilename="lat.in";
+  char *strfilename="str.out";
+  Real r=0;
+  int n=0;
+  int b=0;
+  int sigdig=5;
+  int dohelp=0;
+  int dummy=0;
+  AskStruct options[]={
+    {"","Skeleton for atat-like codes " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-l","Input file defining the lattice (defaults: lat.in)",STRINGVAL,&latfilename},
+    {"-s","Input file defining the structure (default: str.out)",STRINGVAL,&strfilename},
+    {"-r","A real parameter",REALVAL,&r},
+    {"-n","An integer parameter",INTVAL,&n},
+    {"-b","A boolean parameter",BOOLVAL,&b},
+    {"-sig","Number of significant digits printed (default: 5)",INTVAL,&sigdig},
+    {"-h","Display more help",BOOLVAL,&dohelp},
+    {"-d","Use all default values",BOOLVAL,&dummy}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+
+  cout.setf(ios::fixed);
+  cout.precision(sigdig);
+
+  // parsing lattice and structure files. See parse.hh for detail;
+  Structure lat;
+  Array<Arrayint> labellookup;
+  Array<AutoString> label;
+  rMatrix3d axes;
+  {
+    ifstream latfile(latfilename);
+    if (!latfile) ERRORQUIT("Unable to open lattice file");
+    parse_lattice_file(&lat.cell, &lat.atom_pos, &lat.atom_type, &labellookup, &label, latfile, &axes);
+    wrap_inside_cell(&lat.atom_pos,lat.atom_pos,lat.cell);
+  }
+
+  rMatrix3d supcel;
+  find_smallest_supercell_enclosing_sphere(&supcel,lat.cell,r);
+  rMatrix3d supcela=(!axes)*supcel;
+  write_axes(axes,cout,0);
+  for (int i=0; i<3; i++) {
+    cout << supcela.get_column(i) << endl;
+  }
+
+}
diff --git a/src/teststatic.c++ b/src/teststatic.c++
new file mode 100644
index 0000000..2fbe6f5
--- /dev/null
+++ b/src/teststatic.c++
@@ -0,0 +1,16 @@
+template<class T>
+class A {
+public:
+  static T x;
+};
+
+class B {
+public:
+  int y;
+};
+
+template <> B A<B>::x;
+
+int main(void) {
+  A<B>::x.y=1;
+}
diff --git a/src/teststr2s.c++ b/src/teststr2s.c++
new file mode 100644
index 0000000..15a1ccc
--- /dev/null
+++ b/src/teststr2s.c++
@@ -0,0 +1,4 @@
+#include <strstream.h>
+
+int main(int argc, char *argv[]) {
+}
diff --git a/src/testtemplate.c++ b/src/testtemplate.c++
new file mode 100644
index 0000000..afb8f8a
--- /dev/null
+++ b/src/testtemplate.c++
@@ -0,0 +1,10 @@
+template<class T>
+class Temp {
+  static int x;
+};
+
+int Temp<int>::x;
+
+int main(int argc, char *argv[]) {
+  int y=fr(2);
+}
diff --git a/src/testuT.c++ b/src/testuT.c++
new file mode 100644
index 0000000..fababc9
--- /dev/null
+++ b/src/testuT.c++
@@ -0,0 +1,23 @@
+/*
+#include <complex.h>
+#include <iomanip.h>
+#include <iostream.h>
+#include <strstream.h>
+#include <fstream.h>
+*/
+#include <ctype.h>
+#include <float.h>
+#include <limits.h>
+#include <math.h>
+#include <memory.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include <sys/stat.h>
+#include <sys/time.h>
+#include <time.h>
+#include <unistd.h>
+
+int main(int argc, char *argv[]) {
+  double _T=0;
+}
diff --git a/src/tlambda.c++ b/src/tlambda.c++
new file mode 100644
index 0000000..7d946ae
--- /dev/null
+++ b/src/tlambda.c++
@@ -0,0 +1,612 @@
+#include <fstream.h>
+#include "refine.h"
+#include "ridge.h"
+#include "getvalue.h"
+
+// -----------------------------;
+
+
+class CE_TLambda: public ClusterExpansion {
+public:
+  Array<Real> cur_regul_param;
+  CE_TLambda (const Structure &_parent_lattice,
+                   const Array<Arrayint> &_site_type_list,
+                   const Array<AutoString> &_atom_label,
+                   const SpaceGroup &_spacegroup): ClusterExpansion(_parent_lattice,_site_type_list,_atom_label,_spacegroup), cur_regul_param() {};
+
+  // Main routine calling the cluster enumeration and crossvalidation routines;
+  // Initialize *pfitinfo with results (see class CEFitInfo above);
+  virtual void find_best_cluster_choice(CEFitInfo *pfitinfo);
+  // Main routine calling the structure enumeration routines and the variance calculation codes.;
+  // Return pointer to structure found (or NULL upon failure);
+  virtual StructureInfo * find_best_structure(void);
+  // Finds the first few structures needed to initiate the refinement process.;
+  // Return pointer to structure found (or NULL upon failure);
+  // virtual StructureInfo * find_initial_structures(void);
+  // Returns the least computationally intensive structure still marked as unknown.
+  // Return pointer to structure (never NULL);
+  // virtual StructureInfo * find_first_unknown_structure(void);
+
+  int find_next_multiplet_choice(void);
+  void calc_regularization_vector(Array<Real> *regul, const Array<Real> &param);
+};
+
+SpecificPlugIn<ClusterExpansionCreator, CustomClusterExpansionCreator<CE_TLambda> > TLambdaClusterExpansionPlugIn("tl"); // register plug-in under name "tl";
+
+void CE_TLambda::find_best_cluster_choice(CEFitInfo *pfitinfo) {
+  int max_pair_len=0;
+  Array<Real> regul_param(2);
+  {
+    ifstream infile("tlambda.in");
+    if (!infile) {
+      cerr << "You need to provide a tlambda.in file containing:" << endl
+	   << "  the length of the longest pair" << endl
+	   << "  the 't' parameter" << endl
+	   << "  the 'lambda' parameter" << endl;
+      ERRORQUIT("Aborting.");
+    }
+    infile >> max_pair_len;
+    infile >> regul_param(0) >> regul_param(1);
+  }
+  cur_regul_param=regul_param; // save param for later;
+
+  reset_cluster_choice(); // select minimal cluster expansion;
+  while (pclusters(1)->get_current_length()<max_pair_len) {(*pclusters(1))++;} // include requested pairs;
+  Array<int> pair_clusters;
+  get_cluster_choice(&pair_clusters);
+  set_cluster_choice(pair_clusters);
+
+  // setup correlation matrix, and energy and concentration vectors;
+  Array2d<Real> corr_matrix;
+  Array<Real> regul;
+  Array<Real> energy;
+  Array<Real> predictor_energy;
+  Array<Real> ce_energy;
+  Array<Real> concentration;
+  calc_regression_matrices(&corr_matrix,&energy);
+  if (corr_matrix.get_size()(0)<=corr_matrix.get_size()(1)-pair_clusters(1)) { // enough structures?;
+    if (pfitinfo) {pfitinfo->status=CEFitInfo::fit_impossible;}
+    return;
+  }
+  if (pfitinfo) {pfitinfo->status=CEFitInfo::fit_ok;}
+  calc_concentration(&concentration,corr_matrix);
+  init_predictors();
+  // find ground states;
+  Array<int> true_gs;
+  calc_convex_hull(&true_gs, concentration,energy);
+  // init weights (to 1);
+  weight.resize(concentration.get_size());
+  one_array(&weight);
+  Array<int> best_choice; // to remember best choice;
+  Array<Real> best_eci_mult; // to remember best eci (times multiplicity);
+  Array<int> best_choice_noweight; // if weighting fails, save the best noweight solution;
+  Array<Real> best_eci_mult_noweight; // 
+  {
+    ifstream cluster_choice_file("nbclusters.in");
+    if (cluster_choice_file) {
+      LinkedList<int> cluster_choice;
+      cluster_choice << new int(pclusters(0)->get_current_index());
+      cerr << "nbclusters.in file detected, using user-specified cluster choice" << endl;
+      while (skip_delim(cluster_choice_file)) {
+	int nc;
+	cluster_choice_file >> nc;
+	cluster_choice << new int(nc);
+      }
+      LinkedList_to_Array(&best_choice,cluster_choice);
+    }
+  }
+  if (best_choice.get_size()>0) { // if user-specified cluster choice;
+    calc_predictor_energy(&predictor_energy);
+  }
+  else { // if automatically determined cluster choice;
+    while (1) { // repeat until ground states ok;
+      set_cluster_choice(pair_clusters); // include requested pairs;
+      int best_gs_ok=0;
+      Real best_cv=MAXFLOAT;
+      do { // loop through cluster choices;
+	//if you want to print out trace information;
+	for (int i=0; i<pclusters.get_size(); i++) {
+	  cerr << pclusters(i)->get_current_index() << " ";
+	}
+
+	// calc cross-validation score;
+	calc_regression_matrices(&corr_matrix,&energy);
+	calc_regularization_vector(&regul,regul_param);
+	calc_predictor_energy(&predictor_energy);
+	diff(&ce_energy,energy,predictor_energy);
+	Real cv=calc_cv_regul(corr_matrix,ce_energy,weight,1,regul);
+	// do regression and add back the predictor energy;
+	Array<Real> cur_eci_mult;
+	Array<Real> fitted_energy;
+	calc_ols_regul(&cur_eci_mult,corr_matrix,ce_energy,weight,1,regul);
+	product(&fitted_energy,corr_matrix,cur_eci_mult);
+	sum(&fitted_energy,fitted_energy,predictor_energy);
+	// check for qualitatively wrong ground states;
+	Array<int> problems;
+	int gs_ok=!ground_state_problem(&problems, true_gs,concentration,fitted_energy,minc_gs_ok,maxc_gs_ok);
+	
+	// save best choice so far;
+	cerr << gs_ok << " " << cv << endl;
+	if ((gs_ok>best_gs_ok && cv!=MAXFLOAT) || (gs_ok==best_gs_ok && cv<best_cv)) {
+	  best_gs_ok=gs_ok;
+	  best_eci_mult=cur_eci_mult;
+	  best_cv=cv;
+	  get_cluster_choice(&best_choice);
+	}
+      } while (find_next_multiplet_choice());
+      if (best_choice_noweight.get_size()==0) {
+	best_choice_noweight=best_choice;
+	best_eci_mult_noweight=best_eci_mult;
+      }
+      if (best_choice.get_size()==0) {
+	if (pfitinfo) {pfitinfo->status=CEFitInfo::fit_impossible;}
+	return;
+      }
+      // do regression and predict energies with best choice found;
+      set_cluster_choice(best_choice);
+      calc_regression_matrices(&corr_matrix,NULL);
+      Array<Real> fitted_energy;
+      product(&fitted_energy,corr_matrix,best_eci_mult);
+      sum(&fitted_energy,fitted_energy,predictor_energy);
+      // check for qualitatively wrong ground states;
+      Array<int> problems;
+      if (!ground_state_problem(&problems, true_gs,concentration,fitted_energy,minc_gs_ok,maxc_gs_ok)) break; // no problems: exit loop;
+      // double the weights of all structures that cause problem;
+      Real max_weight=0.;
+      for (int i=0; i<problems.get_size(); i++) {
+	if (problems(i)) weight(i)=weight(i)+1.;
+	if (weight(i)>max_weight) max_weight=weight(i);
+      }
+      if (max_weight>=16.) { // give up after too many retries;
+	one_array(&weight); // reset weights to one;
+	best_choice=best_choice_noweight;
+	best_eci_mult=best_eci_mult_noweight;
+	if (pfitinfo) {pfitinfo->status = CEFitInfo::gs_problem;}
+	break;
+      }
+    }
+  }
+  set_cluster_choice(best_choice); // save best choice into ClusterExpansion object;
+  eci_mult=best_eci_mult; // along with best eci;
+
+  // save all the information in a CEFitInfo object; 
+  if (pfitinfo) {
+    Real volume=(Real)(lattice_only.atom_pos.get_size());
+    calc_regression_matrices(&corr_matrix,&energy);
+    calc_regularization_vector(&regul,regul_param);
+
+    // create array of pointers to structures included in the fit;
+    pfitinfo->pstr.resize(energy.get_size());
+    LinkedListIterator<StructureInfo> s(structures.get_structure_list());
+    for (int i=0; i<pfitinfo->pstr.get_size(); s++) {
+      if (s->status==StructureInfo::calculated) {
+        pfitinfo->pstr(i)=s;
+        i++;
+      }
+    }
+    // find (or read in) the energy of the end members;
+    pfitinfo->pure_energy.resize(2);
+    pfitinfo->pure_energy(0)=MAXFLOAT;
+    pfitinfo->pure_energy(1)=MAXFLOAT;
+    {
+      ifstream pure_file("ref_energy.in");
+      if (pure_file) {
+	pure_file >> pfitinfo->pure_energy(0);
+	pure_file >> pfitinfo->pure_energy(1);
+	pfitinfo->pure_energy(0)*=volume;
+	pfitinfo->pure_energy(1)*=volume;
+      }
+    }
+    // consider formation energies;
+    calc_formation(&energy,concentration,energy,&(pfitinfo->pure_energy(0)),&(pfitinfo->pure_energy(1)));
+    diff(&ce_energy,energy,predictor_energy);
+    // copy concentration, energy, weight, list of true ground states;
+    pfitinfo->concentration.copy(concentration);
+    pfitinfo->energy.copy(energy);
+    pfitinfo->weight.copy(weight);
+    pfitinfo->gs_list.copy(true_gs);
+     // volume of the largest generated structure;
+    pfitinfo->max_volume=structures.get_max_volume();
+
+    // eci (will be divided by multiplicity below);
+    calc_ols_regul(&(pfitinfo->eci), corr_matrix,ce_energy,weight,1,regul);
+    // predicted energies;
+    product(&(pfitinfo->fitted_energy), corr_matrix,pfitinfo->eci);
+    sum(&(pfitinfo->fitted_energy), pfitinfo->fitted_energy,predictor_energy);
+    // predicted ground state line (among structures whose energy is known) using fitted energy (not used later on);
+    calc_convex_hull(&(pfitinfo->fitted_gs_list), concentration,pfitinfo->fitted_energy);
+    // cv score;
+    pfitinfo->cv=calc_cv_regul(corr_matrix,ce_energy,weight,1,regul)/volume;
+    // concentration range where gs must be ok;
+    pfitinfo->minc_gs_ok=minc_gs_ok;
+    pfitinfo->maxc_gs_ok=maxc_gs_ok;
+
+    // done with fitting, we can express energies per atom;
+    for (int i=0; i<pfitinfo->energy.get_size(); i++) {
+      pfitinfo->energy(i)/=volume;
+      pfitinfo->fitted_energy(i)/=volume;
+    }
+    pfitinfo->pure_energy(0)/=volume;
+    pfitinfo->pure_energy(1)/=volume;
+    {
+      // write out reference energies of pure end members
+      ofstream pure_file("ref_energy.out");
+      pure_file << pfitinfo->pure_energy(0) << endl;
+      pure_file << pfitinfo->pure_energy(1) << endl;
+    }
+
+    // look for predicted ground states among all generated structures;
+    // of unknown energies;
+    {
+      // construct ground state line by joining the fitted energies of the
+      // true ground states;
+      Array<Real> gs_fitted_energy;
+      Array<Real> gs_concentration;
+      convex_hull_from_gs(&gs_concentration,&gs_fitted_energy, pfitinfo->gs_list,concentration,pfitinfo->fitted_energy);
+      
+      // predict energies of all generated structures of unknown energy;
+      Array2d<Real> all_corr;
+      Array<Real> all_fitted_energy;
+      Array<Real> all_predictor_energy;
+      calc_regression_matrices(&all_corr,NULL, (StructureInfo::Status) (StructureInfo::unknown | StructureInfo::busy | StructureInfo::error));
+      calc_predictor_energy(&all_predictor_energy, (StructureInfo::Status) (StructureInfo::unknown | StructureInfo::busy | StructureInfo::error));
+      product(&all_fitted_energy, all_corr,pfitinfo->eci);
+      sum(&all_fitted_energy, all_fitted_energy,all_predictor_energy);
+      product(&all_fitted_energy, all_fitted_energy,1./volume);
+      // find concentration of all generated structures;
+      Array<Real> all_concentration;
+      calc_concentration(&all_concentration,all_corr);
+      // check for structures breaking the hull;
+      Array<int> problem;
+      if (ground_state_problem(&problem, gs_concentration,gs_fitted_energy,all_concentration,all_fitted_energy,minc_gs_ok,maxc_gs_ok)) {
+        pfitinfo->status = (CEFitInfo::Status)(pfitinfo->status | CEFitInfo::new_gs);
+      }
+      // output all conc. and energy of all generated structures of unknown energy;
+      {
+	LinkedListIterator<StructureInfo> s(structures.get_structure_list());
+        ofstream allstr("predstr.out");
+	allstr.setf(ios::fixed);
+	allstr.precision(6);
+        for (int i=0; i<all_fitted_energy.get_size(); i++) {
+	  while (!(s->status & (StructureInfo::Status) (StructureInfo::unknown | StructureInfo::busy | StructureInfo::error))) {s++;}
+	  const char *slabel=s->label;
+          allstr << (1.+all_concentration(i))/2. << " " << all_fitted_energy(i) << " " 
+		 << (s->status & StructureInfo::unknown ? "?" : slabel) << " " 
+		 << (s->status & StructureInfo::busy    ? "b" : "") 
+		 << (s->status & StructureInfo::error   ? "e" : "") 
+		 << (s->status & StructureInfo::unknown ? "u" : "") 
+		 << (problem(i) ? "g" : "") 
+		 << endl;
+	  s++;
+        }
+      }
+    }
+    // save clusters and their multiplicity;
+    pfitinfo->cluster.resize(nb_clusters);
+    pfitinfo->multiplicity.resize(nb_clusters);
+    pfitinfo->multiplicity(0)=1.;
+    pfitinfo->cluster(0).resize(0);
+    int c=1;
+    for (int m=0; m<best_choice.get_size(); m++) {
+      pclusters(m)->reset();
+      for (int i=0; i<best_choice(m); i++, (*pclusters(m))++, c++) {
+        pfitinfo->cluster(c).copy((*pclusters(m)));
+        pfitinfo->multiplicity(c)=(Real)calc_multiplicity(pfitinfo->cluster(c),parent_lattice.cell,spacegroup.point_op,spacegroup.trans);
+        pfitinfo->eci(c)/=pfitinfo->multiplicity(c);
+      }
+    }
+  }
+}
+
+StructureInfo * CE_TLambda::find_best_structure(void) {
+  // do the fit;
+  Array2d<Real> raw_corr,corr;
+  Array<Real> energy;
+  Array<Real> ce_energy;
+  Array<Real> predictor_energy;
+  Array<Real> eci;
+  Array<Real> fitted_energy;
+  Array<Real> raw_regul,regul;
+  calc_regularization_vector(&raw_regul,cur_regul_param); // new for tlambda;
+  calc_regression_matrices(&raw_corr,&energy);
+  calc_predictor_energy(&predictor_energy);
+  diff(&ce_energy,energy,predictor_energy);
+  Array<int> cols;
+  list_nonredundant_columns(&cols,raw_corr);
+  extract_columns(&corr,raw_corr,cols);
+  extract_elements(&regul,raw_regul,cols);
+
+  if (corr.get_size()(1)<3 || corr.get_size()(0)<corr.get_size()(1)) return NULL;
+  if (weight.get_size()!=energy.get_size()) {
+    weight.resize(energy.get_size());
+    one_array(&weight);
+  }
+  
+  calc_ols_regul(&eci, corr,ce_energy,weight,1,regul); // new for tlambda;
+  product(&fitted_energy, corr,eci);
+  sum(&fitted_energy, fitted_energy, predictor_energy);
+
+  // find ground state line;
+  Array<Real> concentration;
+  calc_concentration(&concentration,corr);
+  Array<int> true_gs;
+  Array<Real> gs_fitted_energy;
+  Array<Real> gs_concentration;
+  calc_convex_hull(&true_gs, concentration,energy);
+  convex_hull_from_gs(&gs_concentration,&gs_fitted_energy, true_gs,concentration,fitted_energy);
+
+  // predict all unknown energies;
+  Array2d<Real> raw_un_corr,un_corr;
+  Array<Real> un_fitted_energy;
+  Array<Real> un_predictor_energy;
+  calc_regression_matrices(&raw_un_corr,NULL, StructureInfo::unknown);
+  calc_predictor_energy(&un_predictor_energy, StructureInfo::unknown);
+  extract_columns(&un_corr,raw_un_corr,cols);
+
+  product(&un_fitted_energy, un_corr,eci);
+  sum(&un_fitted_energy, un_fitted_energy,un_predictor_energy);
+  // and concentrations;
+  Array<Real> un_concentration;
+  calc_concentration(&un_concentration,un_corr);
+
+  // are there ground state problems?;
+  Array<int> problem; // will contain 1's for structures which break the hull;
+  if (ground_state_problem(&problem, gs_concentration,gs_fitted_energy,un_concentration,un_fitted_energy,minc_gs_ok,maxc_gs_ok)) {
+    // if there are new predicted ground state, look among them for the structure that give the greatest var reduction;
+    Array2d<Real> rhorho;
+    // treat all structures as equally important;
+    set_identity(&rhorho,corr.get_size()(1));
+
+    Array<int> new_gs;
+    calc_convex_hull(&new_gs,un_concentration,un_fitted_energy);
+    for (int i=0; i<new_gs.get_size(); i++) {
+      problem(new_gs(i))|=2; // structures that break the hull and are potential new ground states will be labelled 3;
+    }
+    
+    // compute the matrices that enter the expression
+    // of the covariance matrix of the ECI;
+    Array2d<Real> w_x,ww_x;
+    product_diag(&w_x, weight,corr);
+    product_diag(&ww_x, weight,w_x);
+    Array2d<Real> xw2x,xw4x;
+    inner_product(&xw2x, w_x,w_x);
+    for (int k=0; k<regul.get_size(); k++) {xw2x(k,k)+=regul(k);} // new for tlambda;
+    inner_product(&xw4x, ww_x,ww_x);
+    Array2d<Real> xw2xi;
+    invert_matrix(&xw2xi, xw2x);
+    // compute variance before adding a new structure;
+    Real var_before; 
+    {
+      Array2d<Real> tmp,var_eci;
+      product(&tmp, xw4x,xw2xi);
+      product(&var_eci, xw2xi,tmp);
+      product(&tmp, var_eci, rhorho);
+      var_before=trace(tmp);
+    }
+
+    // save best structure;
+    StructureInfo *p_best_str=NULL;
+    Real max_benefit=0.; // benefit is variance reduction over computational cost;
+    reset_structure();
+    // loop over predicted ground states whose true energy is unknown;
+    for (int istr=0; istr<problem.get_size(); istr++) {
+      while (structures.get_current_structure().status != StructureInfo::unknown) {find_next_structure();}
+      if (problem(istr)==3) { // if new structure breaks the hull and is a potential new ground state;
+        // calculate variance after the current structure has been added to the fit;
+        Real var;
+        {
+          Array<Real> raw_cur_rho,cur_rho;
+          make_correlation_array(&raw_cur_rho, structures.get_current_structure().correlations);
+          extract_elements(&cur_rho,raw_cur_rho,cols);
+          Array2d<Real> cur_rhorho;
+          outer_product(&cur_rhorho, cur_rho,cur_rho);
+          Array2d<Real> cur_xw2x,cur_xw2xi,cur_xw4x;
+          sum(&cur_xw2x, xw2x,cur_rhorho);
+          sum(&cur_xw4x, xw4x,cur_rhorho);
+          invert_matrix(&cur_xw2xi, cur_xw2x);
+          Array2d<Real> tmp,var_eci;
+          product(&tmp, cur_xw4x,cur_xw2xi);
+          product(&var_eci, cur_xw2xi,tmp);
+          product(&tmp, var_eci, rhorho);
+          var=trace(tmp);
+        }
+        // calculate benefit of adding structure;
+        Real benefit=(var_before-var)/structures.get_current_structure().cost;
+        // save structure if it is the best so far;
+        if (benefit>max_benefit) {
+          max_benefit=benefit;
+          p_best_str=&structures.get_current_structure();
+        }
+      }
+      if (istr<problem.get_size()-1) find_next_structure();
+    } // loop to next structure;
+    return p_best_str;
+  }
+  else {
+    // no ground state problems: look among all unknown structures for the most variance-reducing one;
+    Array2d<Real> rhorho;
+     // treat all structures as equally important;
+    set_identity(&rhorho,corr.get_size()(1));
+
+    // compute the matrices that enter the expression
+    // of the covariance matrix of the ECI;
+    Array2d<Real> w_x,ww_x;
+    product_diag(&w_x, weight,corr);
+    product_diag(&ww_x, weight,w_x);
+    Array2d<Real> xw2x,xw4x;
+    inner_product(&xw2x, w_x,w_x);
+    for (int k=0; k<regul.get_size(); k++) {xw2x(k,k)+=regul(k);} // new for tlambda;
+    inner_product(&xw4x, ww_x,ww_x);
+    Array2d<Real> xw2xi;
+    invert_matrix(&xw2xi, xw2x);
+    
+    // compute best possible correlation to add;
+    Array<Real> best_dir(corr.get_size()(1));
+    {
+      // best_dir is the eigenvector associated with the smallest eigenvalue of xw2x;
+      // find by iterating u=inverse(xw2x)*v; v=u/|u|;
+      zero_array(&best_dir); 
+      best_dir(best_dir.get_size()-1)=1.; // initial guess;
+      Array<Real> old_dir;
+      Array<Real> d_dir;
+      do { // iterate;
+        old_dir.copy(best_dir);
+        Array<Real> tmp;
+        product(&tmp, xw2xi,best_dir);
+        product(&best_dir, tmp, 1./sqrt(inner_product(tmp,tmp)));
+        diff(&d_dir ,best_dir,old_dir);
+      } while (inner_product(d_dir,d_dir)>1e-4); // until tolerance met;
+      // normalize so that largest correlation has modulus 1;
+      Real m=MAX(fabs(max(best_dir)),fabs(min(best_dir)));
+      product(&best_dir,best_dir,1./m);
+    }
+    
+    // compute variance before adding a new structure;
+    Real var_before; 
+    {
+      Array2d<Real> tmp,var_eci;
+      product(&tmp, xw4x,xw2xi);
+      product(&var_eci, xw2xi,tmp);
+      product(&tmp, var_eci, rhorho);
+      var_before=trace(tmp);
+    }
+    
+    // compute variance after the best possible correlation has been added;
+    Real var;
+    {
+      Array2d<Real> cur_rhorho;
+      outer_product(&cur_rhorho, best_dir, best_dir);
+      Array2d<Real> cur_xw2x,cur_xw2xi,cur_xw4x;
+      sum(&cur_xw2x, xw2x,cur_rhorho);
+      sum(&cur_xw4x, xw4x,cur_rhorho);
+      invert_matrix(&cur_xw2xi, cur_xw2x);
+      Array2d<Real> tmp,var_eci;
+      product(&tmp, cur_xw4x,cur_xw2xi);
+      product(&var_eci, cur_xw2xi,tmp);
+      product(&tmp, var_eci, rhorho);
+      var=trace(tmp);
+    }
+    
+    // now we have the maximum possible variance reduction due to adding a structure;
+    Real max_possible_dvar=var_before-var;
+    
+    // save best structure;
+    StructureInfo *p_best_str=NULL;
+    Real max_benefit=0.; // benefit is variance reduction over computational cost;
+    reset_structure();
+    // loop over unknown structures;
+    while (1) {
+      if (structures.get_current_structure().status==StructureInfo::unknown) {
+        // stop search when current computational cost is so high that even if;
+        // the maximum variance reduction is achieved the benefits are lower;
+        // than what we already have;
+        if (max_possible_dvar/structures.get_current_structure().cost < max_benefit) break;
+        // calculate variance after the current structure has been added to the fit;
+        Real var;
+        Real cur_concentration;
+        {
+          Array<Real> raw_cur_rho,cur_rho;
+          make_correlation_array(&raw_cur_rho, structures.get_current_structure().correlations);
+          Array<Real> point_multiplicity;
+          calc_point_to_concentration(&point_multiplicity, raw_cur_rho.get_size());
+          cur_concentration=inner_product(raw_cur_rho,point_multiplicity);
+          extract_elements(&cur_rho,raw_cur_rho,cols);
+          Array2d<Real> cur_rhorho;
+          outer_product(&cur_rhorho, cur_rho,cur_rho);
+          Array2d<Real> cur_xw2x,cur_xw2xi,cur_xw4x;
+          sum(&cur_xw2x, xw2x,cur_rhorho);
+          sum(&cur_xw4x, xw4x,cur_rhorho);
+          invert_matrix(&cur_xw2xi, cur_xw2x);
+          Array2d<Real> tmp,var_eci;
+          product(&tmp, cur_xw4x,cur_xw2xi);
+          product(&var_eci, cur_xw2xi,tmp);
+          product(&tmp, var_eci, rhorho);
+          var=trace(tmp);
+        }
+        // calculate benefit of adding structure;
+        Real benefit=(var_before-var)/structures.get_current_structure().cost;
+        // save structure if it is the best so far;
+        if (benefit>max_benefit &&
+            cur_concentration>=minc_gs_ok-zero_tolerance &&
+            cur_concentration<=maxc_gs_ok+zero_tolerance) {
+          max_benefit=benefit;
+          p_best_str=&structures.get_current_structure();
+        }
+      }
+      find_next_structure();
+    } // loop to next structure;
+    return p_best_str;
+  }
+}
+
+void CE_TLambda::calc_regularization_vector(Array<Real> *regul, const Array<Real> &param) {
+  regul->resize(nb_clusters);
+  (*regul)(0)=0.;
+  int i=1;
+  for (int m=0; m<pclusters.get_size(); m++) {
+    LinkedListIterator<Cluster> ic(get_cluster_list(m));
+    LinkedListIterator<Array<Cluster> > ieqc(*equiv_cluster(m));
+    for (int index=0; index < pclusters(m)->get_current_index(); ic++, ieqc++, index++, i++) {
+      if (m==1) {
+	(*regul)(i)=param(0)*pow(get_length_quick(*ic),param(1))/(ieqc->get_size());
+      }
+      else {
+	(*regul)(i)=0;
+      }
+    }
+  }
+}
+
+int CE_TLambda::find_next_multiplet_choice(void) {
+  // add new multiplets if needed;
+  if (pclusters(pclusters.get_size()-1)->get_current_index()>0 && pclusters.get_size()<max_multiplet) {
+    Array<ClusterBank *> tmp(pclusters);
+    pclusters.resize(tmp.get_size()+1);
+    for (int i=0; i<tmp.get_size(); i++) {
+      pclusters(i)=tmp(i);
+    }
+    pclusters(tmp.get_size())=new ClusterBank(*(pclusters(1)),tmp.get_size()+1);
+  }
+
+  // main algorithm to find next cluster choice;
+  //  A) go to the multiplet with the most points;
+  //  B) add new larger clusters which have the number of point;
+  //     (clusters of the same diameter are simultaneously added);
+  //  C) if the largest cluster is a triplet, no more cluster choices exist;
+  //     exit;
+  //  D) if;
+  //      -the diameter of the added clusters is smaller or equal to;
+  //       the one of other clusters with less points;
+  //      -and the total number of clusters is less than the nb of structures;
+  //  E) then exit loop: we have found the next cluster choice;
+  //  F) otherwise, get rid of all clusters with that number of points;
+  //  G) repeat the process with a clusters having one less point;
+  int c=1;
+  // A;
+  while (c<pclusters.get_size()-1 && pclusters(c)->get_current_index()>0) {c++;}
+  // B;
+  while (1) {
+    Real cur_len=pclusters(c)->get_current_length();
+    while (pclusters(c)->get_current_length()<cur_len+zero_tolerance) {
+      (*pclusters(c))++;
+      nb_clusters++;
+    }
+    // C;
+    if (c==2) break;
+    // D;
+    if (nb_clusters < nb_calculated_str &&
+        pclusters(c)->get_previous_length() < pclusters(c-1)->get_previous_length()+zero_tolerance) break; // E;
+    // F;
+    nb_clusters-=pclusters(c)->get_current_index();
+    pclusters(c)->reset();
+    // G;
+    c--;
+  }
+
+  // update the lists of equivalent clusters;
+  update_equivalent_clusters();
+  // make sure that the corresponding corr. have been calculated;
+  update_correlations(StructureInfo::calculated);
+  // are there any other cluster choices to try? (check if number of non pair is less than number of structures);
+  return (nb_clusters-(pclusters(1)->get_current_index()) < nb_calculated_str);
+}
diff --git a/src/triph.c++ b/src/triph.c++
new file mode 100644
index 0000000..b8542cf
--- /dev/null
+++ b/src/triph.c++
@@ -0,0 +1,478 @@
+#include <fstream.h>
+#include "getvalue.h"
+#include "version.h"
+#include "integer.h"
+#include "plugin.h"
+
+template <class T>
+ostream& operator<<(ostream& s, const LinkedList<T> &l) {
+  s << l.get_size() << endl;
+  LinkedListIterator<T> i(l);
+  for (; i; i++) {
+    s << *i << endl;
+  }
+}
+
+template <class T>
+T& first(LinkedList<T> &l) {
+  LinkedListIterator<T> i(l);
+  return *i;
+}
+
+/*
+Real dirhausdorf(const Array<rVector3d> &a, const Array<rVector3d> &b) {
+  Real mx=0.;
+  for (int i=0; i<a.get_size(); i++) {
+    Real mn=MAXFLOAT;
+    for (int j=0; j<b.get_size(); j++) {
+      mn=min(norm(a(i)-b(j)),mn);
+    }
+    mx=max(mx,mn);
+  }
+  return mx;
+}
+
+*/
+
+Real norm2d(rVector3d x) {
+  x(0)=0;
+  return norm(x);
+}
+
+Real directed_hausdorf(const Array<int> &a, const Array<int> &b, const Array<rVector3d> &pts) {
+  Real mx=0.;
+  for (int i=0; i<a.get_size(); i++) {
+    Real mn=MAXFLOAT;
+    for (int j=0; j<b.get_size(); j++) {
+      mn=min(norm2d(pts(a(i))-pts(b(j))),mn);
+    }
+    mx=max(mx,mn);
+  }
+  return mx;
+}
+
+Real hausdorf(const Array<int> &a, const Array<int> &b, const Array<rVector3d> &pts) {
+  return max(directed_hausdorf(a,b,pts),directed_hausdorf(b,a,pts));
+}
+
+Real directed_hausdorf(int a, const Array<int> &b, const Array<rVector3d> &pts) {
+  Real mn=MAXFLOAT;
+  for (int j=0; j<b.get_size(); j++) {
+    mn=min(norm2d(pts(a)-pts(b(j))),mn);
+  }
+  return mn;
+}
+
+template <class T>
+void concat(Array<T> *pc, const Array<T> &a, const Array<T> &b) {
+  pc->resize(a.get_size()+b.get_size());
+  int j=0;
+  for (int i=0; i<a.get_size(); i++,j++) {
+    (*pc)(j)=a(i);
+  }
+  for (int i=0; i<b.get_size(); i++,j++) {
+    (*pc)(j)=b(i);
+  }
+}
+
+/*
+int flip_if_needed(Array<rVector3d> *pa, const Array<rVector3d> &b) {
+  Real nf=norm((*pa)(0)-b(0))+norm((*pa)(pa->get_size()-1)-b(b.get_size()-1));
+  Real nr=norm((*pa)(0)-b(b.get_size()-1))+norm((*pa)(pa->get_size()-1)-b(0));
+  if (nr<nf) {
+    for (int i=0; i<pa->get_size()/2; i++) {
+      swap(&((*pa)(i)),&((*pa)(pa->get_size()-1-i)));
+    }
+  }
+}
+*/
+
+template <class T>
+class Permutor {
+  Array<T> org;
+  Array<T> cur;
+  MultiDimIterator<Array<int> > it;
+public:
+  Permutor(const Array<T> &_org): org(_org), cur(), it() {
+    Array<int> m(org.get_size());
+    for (int j=0; j<m.get_size(); j++) {m(j)=m.get_size()-j;}
+    it.init(m);
+  }
+  operator void * () {return (void *)it;}
+  operator const Array<T>& (void) {
+    if (cur.get_size()==0) {
+      cur.resize(org.get_size());
+      Array<int> done(org.get_size());
+      zero_array(&done);
+      const Array<int> &p=it;
+      for (int i=0; i<cur.get_size(); i++) {
+	int j=0;
+	int k=0;
+	while (1) {
+	  while (done(k)==1) {k++;}
+	  if (j==p(i)) break;
+	  k++;
+	  j++;
+	}
+	cur(k)=org(i);
+	done(k)=1;
+      }
+    }
+    return cur;
+  }
+  void operator++ (int) {
+    it++;
+    cur.resize(0);
+  }
+};
+
+template <class T>
+class PermutorUnique {
+  Permutor<T> p;
+  LinkedList<Array<T> > list;
+public:
+  PermutorUnique(const Array<T> &_org): p(_org), list() {list << new Array<T>(p);}
+  operator void * () {return (void *)p;}
+  operator const Array<T>& (void) {
+    return p;
+  }
+  void operator++ (int) {
+    while (1) {
+      p++;
+      if (!p) break;
+      const Array<T> &a=p;
+      LinkedListIterator<Array<T> > i(list);
+      for (; i; i++) {
+	if (*i==a) break;
+      }
+      if (!i) {
+	list << new Array<T>(a);
+	break;
+      }
+    }
+  }
+};
+
+void make_triangles(LinkedList<iVector3d> *ptriangles, const Array<int> &a0, const Array<int> &a1, int i1org, int i1end, const Array<rVector3d> &pts) {
+  int di1=1;
+  if (norm2d(pts(a1(i1org))-pts(a0(0)))>norm2d(pts(a1(i1end))-pts(a0(0)))) {
+    di1=-1;
+  }
+  int i0=0;
+  int i1=(di1==1 ? i1org : i1end);
+  while (i0<a0.get_size() && i1>=i1org && i1<=i1end) {
+    int inci0=1;
+    int inci1=1;
+    if (i0+1>=a0.get_size()) {inci0=0;}
+    if (i1+di1<i1org || i1+di1>i1end) {inci1=0;}
+    if (!inci0 && !inci1) break;
+    if (inci0 && inci1) {
+      rVector3d dx0=pts(a0(i0+1))-pts(a0(i0));
+      rVector3d dx1=pts(a1(i1+di1))-pts(a1(i1));
+      Real p0=(pts(a1(i1))-pts(a0(i0)))*dx0/norm2(dx0);
+      Real p1=(pts(a0(i0))-pts(a1(i1)))*dx1/norm2(dx1);
+      if (p0>=0 && p0<=1) {
+	inci1=0;
+      }
+      else if (p1>=0 && p1<=1) {
+	inci0=0;
+      }
+      else if (p0<p1) {
+	inci0=0;
+      }
+      else {
+	inci1=0;
+      }
+    }
+    iVector3d *ptri=new iVector3d;
+    if (inci0) {
+      (*ptri)(0)=a0(i0);
+      (*ptri)(1)=a1(i1);
+      (*ptri)(2)=a0(i0+1);
+      i0++;
+    }
+    else {
+      (*ptri)(0)=a1(i1);
+      (*ptri)(1)=a1(i1+di1);
+      (*ptri)(2)=a0(i0);
+      i1+=di1;
+    }
+    (*ptriangles) << ptri;
+  }
+}
+
+void fix_triangle_normals_sub(int t, const rVector3d &dir, Array<int> *ptoflip, const Array<LinkedList<int> > &pts2tri, const Array<iVector3d> &triangles, const Array<rVector3d> &pts) {
+  rVector3d u=(pts(triangles(t)(1))-pts(triangles(t)(0))) ^ (pts(triangles(t)(2))-pts(triangles(t)(1)));
+  if (dir*u>=0) {(*ptoflip)(t)=1;} else {(*ptoflip)(t)=-1; u=-u;}
+  for (int v=0; v<3; v++) {
+    LinkedListIterator<int> i(pts2tri(triangles(t)(v)));
+    for (; i; i++) {
+      if ((*i)!=t) {
+	int j;
+	for (j=0; j<3; j++) {
+	  if (triangles(*i)(j)==triangles(t)((v+1)%3)) break;
+	}
+	if (j<3) break;
+      }
+    }
+    if (i) {
+      if ((*ptoflip)(*i)==0) {
+	fix_triangle_normals_sub(*i,u,ptoflip,pts2tri,triangles,pts);
+      }
+    }
+  }
+}
+
+int fix_triangle_normals(LinkedList<iVector3d> *ptriangles, const Array<rVector3d> &pts) {
+  Array<iVector3d> triangles;
+  LinkedList_to_Array(&triangles,*ptriangles);
+  Array<LinkedList<int> > pts2tri(pts.get_size());
+  for (int t=0; t<triangles.get_size(); t++) {
+    for (int i=0; i<3; i++) {
+      pts2tri(triangles(t)(i)) << new int(t);
+    }
+  }
+  Array<int> toflip(triangles.get_size());
+  zero_array(&toflip);
+  while (1) {
+    int f;
+    for (f=0; f<toflip.get_size(); f++) {
+      if (toflip(f)==0) break;
+    }
+    if (f==toflip.get_size()) break;
+    fix_triangle_normals_sub(f,rVector3d(0.,0.,0.),&toflip,pts2tri,triangles,pts);
+  }
+  LinkedListIterator<iVector3d> t(*ptriangles);
+  for (int it=0; t; t++, it++) {
+    if (toflip(it)==-1) {
+      swap(&((*t)(1)),&((*t)(2)));
+    }
+  }
+}
+
+class TriangulationExporter {
+public:
+  virtual void write_onecolor(ostream &file, const Array<rVector3d> &pts, const LinkedList<iVector3d> &tri, int color) {}
+};
+
+GenericPlugIn<TriangulationExporter> *GenericPlugIn<TriangulationExporter>::list=NULL;
+
+class VTKTriangulationExporter: public TriangulationExporter {
+  virtual void write_onecolor(ostream &file, const Array<rVector3d> &pts, const LinkedList<iVector3d> &tri, int color) {
+    cout << "# vtk DataFile Version 3.0" << endl;
+    cout << "vtk output" << endl;
+    cout << "ASCII" << endl;
+    cout << "DATASET POLYDATA" << endl;
+    cout << "POINTS " << pts.get_size() << " float" << endl;
+    for (int p=0; p<pts.get_size(); p++) {
+      cout << pts(p) << endl;
+    }
+    cout << "POLYGONS " << tri.get_size() << " " << tri.get_size()*4 <<endl;
+    LinkedListIterator<iVector3d> t(tri);
+    for (; t; t++) {
+      cout << 3 << " " << *t << endl; 
+    }
+    
+    cout << "POINT_DATA " <<  pts.get_size() << endl;
+    cout << "SCALARS mycolor int 1" << endl;
+    cout << "LOOKUP_TABLE default" << endl;
+    for (int p=0; p<pts.get_size(); p++) {
+      cout << color << endl;
+    }
+  }
+};
+
+SpecificPlugIn<TriangulationExporter,VTKTriangulationExporter> VTKPlugIn("vtk");
+
+char *helpstring="Insert more help here";
+
+int main(int argc, char *argv[]) {
+  // parsing command line. See getvalue.hh for details;
+  char *tabfilename="tab.in";
+  //  Real maxd=0.;
+  Real sc=1000.;
+  int color=0;
+  int sigdig=5;
+  char *exporter_label="vtk";
+  int nofixnormal=0;
+  int backface=0;
+  int dohelp=0;
+  int dummy=0;
+  AskStruct options[]={
+    {"","TRIangulate PHase " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-t","Input table file",STRINGVAL,&tabfilename},
+    //    {"-md","Max distance between points of the same surface",REALVAL,&maxd},
+    {"-sc","Scale for the unique axis (1st)",REALVAL,&sc},
+    {"-col","Color",INTVAL,&color},
+    {"-nfn","do Not fix Normal vector",BOOLVAL,&nofixnormal},
+    {"-bf","generate back face",BOOLVAL,&backface},
+    {"-sig","Number of significant digits printed (default: 5)",INTVAL,&sigdig},
+    {"-ef","Export format (default: vtk)",STRINGVAL,&exporter_label},
+    {"-h","Display more help",BOOLVAL,&dohelp},
+    {"-d","Use all default values",BOOLVAL,&dummy}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+
+  cout.setf(ios::fixed);
+  cout.precision(sigdig);
+
+  if (!check_plug_in(TriangulationExporter(),exporter_label)) {
+    cerr << exporter_label << endl;
+    ERRORQUIT("Unknown export format");
+  }
+  TriangulationExporter *pexporter=GenericPlugIn<TriangulationExporter>::create(exporter_label);
+
+  // this needs to be cleaned up;
+  Array<rVector3d> pts;
+  LinkedList<Array<int> > strips;
+  {
+    Array<Array<Real> > rawtab;
+    ifstream tabfile(tabfilename);
+    if (!tabfile) ERRORQUIT("Unable to open table file");
+    read_table(&rawtab,tabfile,1);
+    LinkedList<rVector3d> ptslist;
+    LinkedList<int> curstrip;
+    int j=0;
+    for (int i=0; i<=rawtab.get_size(); i++) {
+      if (i==rawtab.get_size() || rawtab(i).get_size()==0) {
+	if (curstrip.get_size()>0) {
+	  Array<int> *pstrip=new Array<int>;
+	  LinkedList_to_Array(pstrip,curstrip);
+	  strips << pstrip;
+	  curstrip.delete_all();
+	}
+      }
+      else {
+	rVector3d *pv=new rVector3d(rawtab(i)(0)/sc,rawtab(i)(1)+rawtab(i)(2)/2.,rawtab(i)(2)*sqrt(3.)/2);
+	ptslist << pv;
+	curstrip << new int(j);
+	j++;
+      }
+    }
+    LinkedList_to_Array(&pts, ptslist);
+  }
+  LinkedList<iVector3d> triangles;
+
+  Real cursl0=MAXFLOAT;
+  for (int i=1; i<pts.get_size(); i++) {cursl0=min(pts(i)(0),cursl0);}
+  while (1) {
+    Real cursl1=MAXFLOAT;
+    for (int i=1; i<pts.get_size(); i++) {
+      if (pts(i)(0)>cursl0+zero_tolerance) {cursl1=min(cursl1,pts(i)(0));}
+    }
+    if (cursl1==MAXFLOAT) break;
+    
+    int nsl0=0;
+    int nsl1=0;
+    LinkedListIterator<Array<int> > s(strips);
+    for (; s; s++) {
+      if (near_zero(pts((*s)(0))(0)-cursl0)) nsl0++;
+      if (near_zero(pts((*s)(0))(0)-cursl1)) nsl1++;
+    }
+    Array<Array<int> *> pa0(nsl0);
+    Array<Array<int> *> pa1(nsl1);
+    int i0=0;
+    int i1=0;
+    for (s.init(strips); s; s++) {
+      if (near_zero(pts((*s)(0))(0)-cursl0)) {pa0(i0)=s; i0++;}
+    }
+    for (s.init(strips); s; s++) {
+      if (near_zero(pts((*s)(0))(0)-cursl1)) {pa1(i1)=s; i1++;}
+    }
+    if (pa0.get_size()<pa1.get_size()) {
+      swap(&pa0,&pa1);
+    }
+    Real bestd=MAXFLOAT;
+    Array<int> bestmrg;
+    Array<Array<int>* > bestperm;
+    Array<int> merge(pa0.get_size());
+    zero_array(&merge);
+    for (int i=0; i<pa0.get_size()-pa1.get_size();i++) {merge(i)=1;}
+    PermutorUnique<int> mrg(merge);
+    for (; mrg; mrg++) {
+      const Array<int> &amrg=mrg;
+      Permutor<Array<int> * > perm(pa0);
+      for (; perm; perm++) {
+	const Array<Array<int> *> &aperm=perm;
+	Real d=0;
+	int s0=0;
+	for (int s1=0; s1<pa1.get_size(); s1++, s0++) {
+	  if (amrg(s1)==1) {
+	    Array<int> comb;
+	    concat(&comb,*aperm(s0),*aperm(s0+1));
+	    d+=hausdorf(comb,*pa1(s1),pts);
+	    s0++;
+	  }
+	  else {
+	    d+=hausdorf(*aperm(s0),*pa1(s1),pts);
+	  }
+	}
+	if (d<bestd) {
+	  bestmrg=amrg;
+	  bestperm=aperm;
+	  bestd=d;
+	}
+      }
+    }
+    int s0=0;
+    for (int s1=0; s1<pa1.get_size(); s1++, s0++) {
+      if (bestmrg(s1)==1) {
+	Array<Real> diffd(pa1(s1)->get_size());
+	for (int i1=0; i1<pa1(s1)->get_size(); i1++) {
+	  diffd(i1)=directed_hausdorf((*pa1(s1))(i1),*bestperm(s0),pts)-directed_hausdorf((*pa1(s1))(i1),*bestperm(s0+1),pts);
+	}
+	int i1split=-1;
+	int hlf=diffd.get_size()/2;
+	for (int di=0; di<hlf; di++) {
+	  for (int sgn=-1; sgn<=1; sgn+=2) {
+	    int i2=hlf+sgn*di-(sgn==-1);
+	    if (i2+1<diffd.get_size()) {
+	      if ((diffd(i2)>0)!=(diffd(i2+1)>0)) {
+		i1split=i2;
+		break;
+	      }
+	      //	      if (near_zero(diffd(i2)) || near_zero(diffd(i2+1))) {
+	      //		i1split=i2;
+	      //		break;
+	      //	      }
+	    }
+	  }
+	  if (i1split!=-1) break;
+	}
+	if (i1split==-1) {
+	  make_triangles(&triangles,*bestperm(s0+(diffd(0)>0)),*pa1(s1),0,pa1(s1)->get_size()-1,pts);
+	}
+	else {
+	  int shft=(fabs(diffd(i1split+1))<fabs(diffd(i1split)));
+	  make_triangles(&triangles,*bestperm(s0+(diffd(i1split)>0)),*pa1(s1),0,i1split+shft,pts);
+	  make_triangles(&triangles,*bestperm(s0+(diffd(i1split+1)>0)),*pa1(s1),i1split+shft,pa1(s1)->get_size()-1,pts);
+	}
+	s0++;
+      }
+      else {
+	make_triangles(&triangles,*bestperm(s0),*pa1(s1),0,pa1(s1)->get_size()-1,pts);
+      }
+    }
+    cursl0=cursl1;
+  }
+
+  if (!nofixnormal) {fix_triangle_normals(&triangles,pts);}
+  if (backface) {
+    LinkedListIterator<iVector3d> t(triangles);
+    for (; t; t++) {
+      triangles.add(new iVector3d((*t)(0),(*t)(2),(*t)(1)),t);
+      t++;
+    }
+  }
+
+  pexporter->write_onecolor(cout,pts,triangles,color);
+  delete pexporter;
+
+}
diff --git a/src/tryamd.c++ b/src/tryamd.c++
new file mode 100644
index 0000000..9618e3f
--- /dev/null
+++ b/src/tryamd.c++
@@ -0,0 +1,43 @@
+#include "version.h"
+#include <fstream.h>
+#include "linalg.h"
+
+Real myfr(Real r) {
+  return -r*exp(-r);
+}
+
+Real myf(Real x, Real y) {
+  rVector2d z(x,y);
+  rVector2d z0;
+  Real acc=0.;
+  for (z0(0)=-0.5; z0(0)<=2.6; z0(0)+=10.) {
+    for (z0(1)=-0.5; z0(1)<=2.6; z0(1)+=10.) {
+      acc+=myfr(norm(z-z0));
+    }
+  }
+  return  acc;
+}
+
+int main(int argc, char *argv[]) {
+  Real dx=0.01;
+  ofstream file("ftmp.out");
+  Array<Real> x(2);
+  Array<Real> f(2);
+  Array2d<Real> H(2,2);
+  for (x(0)=-2.; x(0)<=2.; x(0)+=0.05) {
+    for (x(1)=-2.; x(1)<=2.; x(1)+=0.05) {
+      f(0)=(myf(x(0)+dx,x(1))-myf(x(0)-dx,x(1)))/(2.*dx);
+      f(1)=(myf(x(0),x(1)+dx)-myf(x(0),x(1)-dx))/(2.*dx);
+      H(0,0)=(myf(x(0)+dx,x(1))+myf(x(0)-dx,x(1))-2.*myf(x(0),x(1)))/sqr(dx);
+      H(1,1)=(myf(x(0),x(1)+dx)+myf(x(0),x(1)-dx)-2.*myf(x(0),x(1)))/sqr(dx);
+      H(1,0)=(myf(x(0)+dx,x(1)+dx)-myf(x(0)+dx,x(1)-dx) - ( myf(x(0)-dx,x(1)+dx)-myf(x(0)-dx,x(1)-dx) ) )/sqr(dx)/4.0;
+      H(0,1)=H(1,0);
+      Real t=(H(0,0)+H(1,1))/2.;
+      Real d=H(0,0)*H(1,1)-H(1,0)*H(0,1); // 1*x^2-2*t*x+d;
+      Real mincurv=t-sqrt(sqr(t)-d);
+      Real maxcurv=t+sqrt(sqr(t)-d);
+      file << x(0) << " " << x(1) << " " << myf(x(0),x(1)) << " " << mincurv << " " << maxcurv << endl;
+    }
+    file << endl;
+  }
+}
diff --git a/src/tryclus.c++ b/src/tryclus.c++
new file mode 100644
index 0000000..ef24cdb
--- /dev/null
+++ b/src/tryclus.c++
@@ -0,0 +1,103 @@
+#include <fstream.h>
+#include "xtalutil.h"
+#include "getvalue.h"
+#include "parse.h"
+#include "version.h"
+
+
+void list_atom(ostream &file, const Array<Arrayint> &labellookup, const Array<AutoString> &label, int thetype) {
+  for (int i=0; i<labellookup(thetype).get_size(); i++) {
+    if (i>0) {cout << ",";}
+    cout << label(labellookup(thetype)(i));
+  }
+}
+
+
+int main(int argc, char *argv[]) {
+  char *latfilename="lat.in";
+  int listbond=0;
+  Real user_rad=0.0;
+  int sigdig=5;
+  int dummy;
+  AskStruct options[]={
+    {"","Nearest Neighbor Shell " MAPS_VERSION ", by Axel van de Walle and Paul Dalach",TITLEVAL,NULL},
+    {"-l","Input file defining the lattice (default: lat.in)",STRINGVAL,&latfilename},
+    {"-lb","List bond types in given structures",BOOLVAL,&listbond},
+    {"-sig","Number of significant digits to print in output files",INTVAL,&sigdig},
+    {"-r","Define a max radius for neighbor search",REALVAL,&user_rad},
+    {"-d","Use all default values",BOOLVAL,&dummy}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  Structure lat;
+  Array<Arrayint> labellookup;
+  Array<AutoString> label;
+  rMatrix3d axes;
+  {
+    ifstream latfile(latfilename);
+    if (!latfile) ERRORQUIT("Unable to open lattice file");
+    parse_lattice_file(&lat.cell, &lat.atom_pos, &lat.atom_type, &labellookup, &label, latfile, &axes);
+    wrap_inside_cell(&lat.atom_pos,lat.atom_pos,lat.cell);
+  }
+  cout.setf(ios::fixed);
+  cout.precision(sigdig);
+  if (listbond) {
+    for (int at=0; at<lat.atom_type.get_size(); at++) {
+      Real rnn;
+      if (user_rad>0) {rnn=user_rad;}
+      else {rnn=find_1nn_radius(lat,at);}
+      int body=3;
+      Array<Real> ang(body);
+      AtomMultipletIterator clus(lat.cell, lat.atom_pos, body);
+      for ( ; clus.length()<=user_rad+zero_tolerance; clus++) {
+	for (int i=0; i<body; i++) {
+	  rVector3d r1=clus((i+1)%body)-clus(i%body);
+	  rVector3d r2=clus((i+2)%body)-clus(i%body);
+	  ang(i)=acos(r1*r2/sqrt((r1*r1)*(r2*r2)));
+	}
+	cout << max(ang)*180/M_PI << " ";
+	/*
+	for (int i=0; i<body; i++) {
+	  rVector3d r1=clus((i+1)%body)-clus(i%body);
+	  cout << norm(r1) << " ";
+	}
+	*/
+	int base=index_max(ang);
+	Array<int> thetype(body);
+	for (int i=0; i<body; i++) {
+	  thetype(i)=lat.atom_type(which_atom(lat.atom_pos,clus((base+i)%body),!lat.cell));
+	}
+	list_atom(cout,labellookup,label,thetype(0));
+	cout << " ";
+	list_atom(cout,labellookup,label,MIN(thetype(1),thetype(2)));
+	cout << " ";
+	list_atom(cout,labellookup,label,MAX(thetype(1),thetype(2)));
+	cout << endl;
+      }
+    }
+  }
+  else {
+    for (int at=0; at<lat.atom_type.get_size(); at++) {
+      int nbnn=0;
+      cout << (!axes)*lat.atom_pos(at) << endl;
+      Real rnn;
+      if(user_rad>0) {rnn=user_rad;}
+      else {rnn=find_1nn_radius(lat,at);}
+      cout << rnn << endl;
+      list_atom(cout,labellookup,label,lat.atom_type(at));
+      cout << endl;
+      AtomPairIterator p(lat.cell,lat.atom_pos(at),lat.atom_pos);
+      while (p.length()<=rnn+zero_tolerance) {
+	cout << "   " << (!axes)*(p(1)-p(0)) << " " << norm(p(1)-p(0)) << " ";
+	int thetype=lat.atom_type(which_atom(lat.atom_pos,p(1),!lat.cell));
+	list_atom(cout,labellookup,label,thetype);
+	cout << endl;
+	nbnn++;
+	p++;
+      }
+      cout << "  " << nbnn << endl << endl;
+    }
+  }
+}
diff --git a/src/undopatch b/src/undopatch
new file mode 100755
index 0000000..3e1a9b5
--- /dev/null
+++ b/src/undopatch
@@ -0,0 +1,5 @@
+#!/bin/csh
+foreach file (*.bak)
+  set nobak=`echo $file | sed 's/.bak//g'`
+  cp -f $file $nobak
+end
diff --git a/src/vctriv.c++ b/src/vctriv.c++
new file mode 100644
index 0000000..0e2b03c
--- /dev/null
+++ b/src/vctriv.c++
@@ -0,0 +1,65 @@
+#include <fstream.h>
+#include "parse.h"
+#include "getvalue.h"
+#include "version.h"
+#include "normal.h"
+
+char *helpstring="Insert more help here";
+
+int main(int argc, char *argv[]) {
+  // parsing command line. See getvalue.hh for details;
+  char *latfilename="lat.in";
+  int n=0;
+  int s=100;
+  Real v=1.;
+  int sigdig=5;
+  int dohelp=0;
+  int dummy=0;
+  AskStruct options[]={
+    {"","Skeleton for atat-like codes" MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-l","Input file defining the lattice (defaults: lat.in)",STRINGVAL,&latfilename},
+    {"-n","An integer parameter",INTVAL,&n},
+    {"-s","An integer parameter",INTVAL,&s},
+    {"-v","An real parameter",REALVAL,&v},
+    {"-sig","Number of significant digits printed (default: 5)",INTVAL,&sigdig},
+    {"-h","Display more help",BOOLVAL,&dohelp},
+    {"-d","Use all default values",BOOLVAL,&dummy}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+  if (dohelp) {
+    cout << helpstring;
+    return 1;
+  }
+
+  cout.setf(ios::fixed);
+  cout.precision(sigdig);
+
+
+  // parsing lattice and structure files. See parse.hh for detail;
+  Structure lat;
+  Array<Arrayint> labellookup;
+  Array<AutoString> label;
+  rMatrix3d axes;
+  {
+    ifstream latfile(latfilename);
+    if (!latfile) ERRORQUIT("Unable to open lattice file");
+    parse_lattice_file(&lat.cell, &lat.atom_pos, &lat.atom_type, &labellookup, &label, latfile, &axes);
+    //    wrap_inside_cell(&lat.atom_pos,lat.atom_pos,lat.cell);
+  }
+  rndseed(0);
+  rVector3d x=lat.atom_pos(n);
+  //  cout << lat.atom_pos << endl;
+  for (int i=0; i<s; i++) {
+    rVector3d nx;
+    while (1) {
+      nx=x+v*rVector3d(normal01(),normal01(),normal01());
+      AtomPairIterator nn(lat.cell,nx,lat.atom_pos);
+      if (norm(lat.atom_pos(n)-nn(1))<zero_tolerance) break;
+    }
+    cout << nx << endl;
+    x=nx;
+  }
+}
diff --git a/src/vectmac.hh b/src/vectmac.hh
new file mode 100644
index 0000000..475d5d7
--- /dev/null
+++ b/src/vectmac.hh
@@ -0,0 +1,64 @@
+#ifndef __VECTMAC_H__
+#define __VECTMAC_H__
+
+#define STREAM_VECTOR
+#include "fxvector.h"
+
+#define rVector2d Vector2d<Real>
+#define iVector2d Vector2d<int>
+#define rVector2d Vector2d<Real>
+#define iVector2d Vector2d<int>
+#define rMatrix2d Matrix2d<Real>
+#define iMatrix2d Matrix2d<int>
+#define iBoundingBox2d BoundingBox<int,2>
+
+#define rVector3d Vector3d<Real>
+#define iVector3d Vector3d<int>
+#define rVector3d Vector3d<Real>
+#define iVector3d Vector3d<int>
+#define rMatrix3d Matrix3d<Real>
+#define iMatrix3d Matrix3d<int>
+#define iBoundingBox3d BoundingBox<int,3>
+#define rBoundingBox3d BoundingBox<Real,3>
+
+inline rVector2d to_real(const iVector2d &v) {
+  return rVector2d((Real)v(0),(Real)v(1));
+}
+
+inline rVector3d to_real(const iVector3d &v) {
+  return rVector3d((Real)v(0),(Real)v(1),(Real)v(2));
+}
+
+inline rMatrix3d to_real(const iMatrix3d &a) {
+  rMatrix3d b;
+  for (int i=0; i<3; i++) {
+    for (int j=0; j<3; j++) {
+      b(i,j)=(Real)a(i,j);
+    }
+  }
+  return rMatrix3d(b);
+}
+
+inline int iround(Real x) {
+  return (int)rint(x);
+}
+
+inline iVector2d to_int(const rVector2d &v) {
+  return iVector2d(iround(v(0)),iround(v(1)));
+}
+
+inline iVector3d to_int(const rVector3d &v) {
+  return iVector3d(iround(v(0)),iround(v(1)),iround(v(2)));
+}
+
+inline iMatrix3d to_int(const rMatrix3d &a) {
+  iMatrix3d b;
+  for (int i=0; i<3; i++) {
+    for (int j=0; j<3; j++) {
+      b(i,j)=iround(a(i,j));
+    }
+  }
+  return b;
+}
+
+#endif
diff --git a/src/version.hh b/src/version.hh
new file mode 100644
index 0000000..6e51e14
--- /dev/null
+++ b/src/version.hh
@@ -0,0 +1,3 @@
+#ifndef MAPS_VERSION 
+#define MAPS_VERSION "3.36"
+#endif
diff --git a/src/viewgce.c++ b/src/viewgce.c++
new file mode 100644
index 0000000..aaf39b6
--- /dev/null
+++ b/src/viewgce.c++
@@ -0,0 +1,179 @@
+#include <fstream.h>
+#include "tensor.h"
+#include "getvalue.h"
+#include "version.h"
+#include "parse.h"
+
+int equal_multiclus(const MultiCluster &a, const MultiCluster &b) {
+  if (a.clus.get_size()!=b.clus.get_size()) return 0;
+  for (int i=0; i<a.clus.get_size(); i++) {
+    if ( (a.clus(i)!=b.clus(i)) || (a.site_type(i)!=b.site_type(i)) || (a.func(i)!=b.func(i)) ) return 0;
+  }
+  return 1;
+}
+
+void view_tensor_cluster(const rTensor &sumtensor, const MultiCluster &oldclus, int c, char *plotcommand, int normalize=0) {
+  {
+    ofstream pfile("clusp.tmp");
+    ofstream lfile("clusl.tmp");
+    lfile << 0 << " " << 0 << " " << 0 << endl << endl;
+    for (int i=0; i<oldclus.clus.get_size(); i++) {
+      pfile << oldclus.clus(i) << endl;
+      lfile << 0 << " " << 0 << " " << 0 << endl;
+      lfile << oldclus.clus(i)(0) << " " << 0 << " " << 0 << endl;
+      lfile << oldclus.clus(i)(0) << " " << oldclus.clus(i)(1) << " " << 0 << endl;
+      lfile << oldclus.clus(i)(0) << " " << oldclus.clus(i)(1) << " " << oldclus.clus(i)(2) << endl;
+      lfile << endl << endl;
+    }
+  }
+  LinkedList<rVector3d> fixx_list;
+  if (file_exists("fixdir.in")) {
+    ifstream file("fixdir.in");
+    while (!file.eof()) {
+      rVector3d tmp(MAXFLOAT,MAXFLOAT,MAXFLOAT);
+      file >> tmp;
+      if (tmp(0)==MAXFLOAT) break;
+      fixx_list << new rVector3d(tmp);
+    }
+  }
+  {
+    ofstream shfile("sh.tmp");
+    Real maxr=0.;
+    for (int pass=0; pass<2; pass++) {
+      Real dt=M_PI/48;
+      Real dp=M_PI/48;
+      for (Real t=0; t<M_PI+dt/2.0; t+=dt) {
+	for (Real p=0; p<2*M_PI+dp/2.0; p+=dp) {
+	  Array<Real> x(3);
+	  x(0)=sin(t)*cos(p);
+	  x(1)=sin(t)*sin(p);
+	  x(2)=cos(t);
+	  Real r=0.;
+	  const Array<int> &size=sumtensor.get_size();
+	  MultiDimIterator<Array<int> > i(size);
+	  for ( ; i; i++) {
+	    Real a=sumtensor(i);
+	    LinkedListIterator<rVector3d> ifixx(fixx_list);
+	    for (int j=0; j<size.get_size(); j++) {
+	      if (ifixx) {
+		a*=(*ifixx)(((Array<int> &)i)(j));
+		ifixx++;
+	      }
+	      else {
+		a*=x(((Array<int> &)i)(j));
+	      }
+	    }
+	    r+=a;
+	  }
+	  maxr=MAX(maxr,fabs(r));
+	  if (pass==1) {
+	    shfile << x(0) << " " << x(1) << " " << x(2) << " " << (normalize ? r/maxr : r) << endl;
+	  }
+	}
+	if (pass==1) {
+	  shfile << endl;
+	}
+      }
+    }
+  }
+  ostrstream line;
+  line << plotcommand << " ";
+  line.width(3);
+  line.fill('0');
+  line << c << '\0';
+  system(line.str());
+}
+
+int main(int argc, char *argv[]) {
+  char *latticefilename="lat.in";
+  char *ecifilename="";
+  char *rmcommand="rm -f shclus???.pnm";
+  char *plotcommand="viewtensorclus";
+  char *catcommand="pnmcat -topbottom shclus???.pnm | pnmtopng > all.png";
+  int normalize=0;
+  int dummy=0;
+  AskStruct options[]={
+    {"","Viewer for a Generalized Cluster Expansion " MAPS_VERSION ", by Axel van de Walle",TITLEVAL,NULL},
+    {"-l","Input file defining the lattice   (default: lat.in)",STRINGVAL,&latticefilename},
+    {"-eci","Combine terms using ECI in specified file",STRINGVAL,&ecifilename},
+    {"-rc","Remove command to run beforehand",STRINGVAL,&rmcommand},
+    {"-cc","Command to catenate all output",STRINGVAL,&catcommand},
+    {"-pc","Command to plot tensor and cluster",STRINGVAL,&plotcommand},
+    {"-n","Normalize plots by max",BOOLVAL,&normalize},
+    {"-d","All default values",BOOLVAL,&dummy}
+  };
+  if (!get_values(argc,argv,countof(options),options)) {
+    display_help(countof(options),options);
+    return 1;
+  }
+
+  rMatrix3d axes;
+  axes.identity();
+  {
+    Structure lattice;
+    Array<Arrayint> labellookup;
+    Array<AutoString> label;
+    ifstream latticefile(latticefilename);
+    if (latticefile) {
+      parse_lattice_file(&lattice.cell, &lattice.atom_pos, &lattice.atom_type, &labellookup, &label, latticefile, &axes);
+      wrap_inside_cell(&lattice.atom_pos,lattice.atom_pos,lattice.cell);
+    }
+  }
+
+  system(rmcommand);
+
+  if (!file_exists("gcetensor.in")) {
+    ofstream tfile("gcetensor.in");
+    tfile << 1 << endl;
+  }
+
+  LinkedList<GeneralizedCluster> clusterlist;
+  LinkedList<Real> ecilist;
+
+  {
+    ifstream clusterfile;
+    if (file_exists("clusters.out")) {
+      clusterfile.open("clusters.out");
+    }
+    else { 
+      clusterfile.open("harm.out");
+    }
+    if (!clusterfile) {
+      ERRORQUIT("Unable to open clusters.out or harm.out file");
+    }
+    if (strlen(ecifilename)>0) {
+      ifstream ecifile(ecifilename);
+      if (!ecifile) ERRORQUIT("Unable to open eci file");
+      read_clusters_and_eci(&clusterlist,&ecilist,clusterfile,ecifile,axes);
+    }
+    else {
+      read_clusters_and_eci(&clusterlist,NULL,clusterfile,clusterfile,axes);
+    }
+  }
+
+  LinkedListIterator<GeneralizedCluster> ic(clusterlist);
+  LinkedListIterator<Real> ie(ecilist);
+  if (ie) {
+    for (int c=0; ic; c++) {
+      rTensor sumtensor(((TensorSymmetryObeyingObject *)(ic->psymobj))->tensor.get_size());
+      sumtensor.zero();
+      LinkedListIterator<GeneralizedCluster> jc=ic;
+      while (jc) {
+	if (!equal_multiclus(ic->clus,jc->clus)) break;
+	rTensor tensor=((TensorSymmetryObeyingObject *)(jc->psymobj))->tensor;
+	tensor*=(*ie);
+	sumtensor+=tensor;
+	jc++;
+	ie++;
+      }
+      view_tensor_cluster(sumtensor,ic->clus,c,plotcommand,normalize);
+      ic=jc;
+    }
+  }
+  else {
+    for (int c=0; ic; ic++,c++) {
+      view_tensor_cluster(((TensorSymmetryObeyingObject *)(ic->psymobj))->tensor,ic->clus,c,plotcommand,normalize);
+    }
+  }
+  system(catcommand);
+}
diff --git a/src/viewharm b/src/viewharm
new file mode 100755
index 0000000..1c64be6
--- /dev/null
+++ b/src/viewharm
@@ -0,0 +1,22 @@
+#!/bin/csh
+cat - > viewclus.gnu <<EOF
+unset key
+set term png
+set out 'sh.png'
+set size 0.75,1
+#set view ,,,1.5
+set cbrange [-1.0:1.0]
+unset colorbox
+unset border
+unset xtics
+unset ytics
+unset ztics
+#set pm3d scansautomatic 
+set pm3d at s
+set pm3d scansbackward
+set nosurf
+splot 'sh.tmp' u 1:2:3:4 w l
+#pause -1
+EOF
+gnuplot viewclus.gnu
+pngtopnm < sh.png |  pnmsmooth -h 7 -w 7 | pnmcrop -margin 20 > shclus${1}.pnm
diff --git a/src/viewtensorclus b/src/viewtensorclus
new file mode 100755
index 0000000..156301c
--- /dev/null
+++ b/src/viewtensorclus
@@ -0,0 +1,32 @@
+#!/bin/csh
+cat - > viewclus.gnu <<EOF
+unset key
+set term png
+set out 'clus.png'
+set size 0.75,1
+set pointsize 10
+unset xtics
+unset ytics
+unset ztics
+splot 'clusl.tmp' w l 2,'clusp.tmp' w p 1 7
+#pause -1
+set term png
+set out 'sh.png'
+#set view ,,,1.5
+set cbrange [-1.0:1.0]
+unset colorbox
+unset border
+unset xtics
+unset ytics
+unset ztics
+#set pm3d scansautomatic 
+set pm3d at s
+set pm3d scansbackward
+set nosurf
+splot 'sh.tmp' u 1:2:3:4 w l
+#pause -1
+EOF
+gnuplot viewclus.gnu
+pngtopnm.exe < sh.png |  pnmsmooth -h 7 -w 7 | pnmcrop -margin 20 > tmp1.pnm
+pngtopnm.exe < clus.png | pnmcrop -margin 20 > tmp2.pnm
+pnmcat -leftright tmp1.pnm tmp2.pnm > shclus${1}.pnm
diff --git a/src/wycked b/src/wycked
new file mode 100755
index 0000000..2f00889
--- /dev/null
+++ b/src/wycked
@@ -0,0 +1,64 @@
+#!/bin/bash
+atatdir=$(sed 's/.*=\(.*\)/\1/g' ~/.atat.rc)
+
+if [[ $# -eq 0 || "x$1" == "x-h" ]]
+then
+  cat - <<-EOF
+WYCKoff position EDitor, by Axel van de Walle
+Syntax:
+  wycked [spcgrp] [list_of_wyckoff_position_letter_without_seperators]
+The output is meant to first be edited to set the free parameters a,b,c,alpha,beta,gamma,x,y,z,etc
+in each of the lines starting with #const 
+and processed by sspp to create a valid ATAT structure file.
+
+ACKNOWLEDGEMENTS
+This code makes use of a Wyckoff position database downloaded from the Bilbao Crystallographic Server
+at http://www.cryst.ehu.es/
+Accordingly, if you use this code, you should cite, in addition to the usual ATAT citations,
+the following papers:
+  M. I. Aroyo, J. M. Perez-Mato, D. Orobengoa, E. Tasci, G. de la Flor, A. Kirov
+      "Crystallography online: Bilbao Crystallographic Server" 
+      Bulg. Chem. Commun. 43(2) 183-197 (2011).
+  M. I. Aroyo, J. M. Perez-Mato, C. Capillas, E. Kroumova, S. Ivantchev, G. Madariaga,
+  A. Kirov and H. Wondratschek,
+      "Bilbao Crystallographic Server I: Databases and crystallographic computing programs" 
+      Z. Krist. 221, 1, 15-27 (2006). doi:10.1524/zkri.2006.221.1.15 
+  M. I. Aroyo, A. Kirov, C. Capillas, J. M. Perez-Mato and H. Wondratschek
+      "Bilbao Crystallographic Server II: Representations of crystallographic point groups and
+      space groups", Acta Cryst. A62, 115-128 (2006). doi:10.1107/S0108767305040286 
+EOF
+exit
+fi
+
+sgonly=$(echo $1 | sed 's/s[12]//g')
+sgset=$(echo $1 | sed 's/^[^s]*//g')
+
+spcgrpdata=($(awk '{if ($1=='\"$sgonly\"' || $2=='\"$sgonly\"') {print $1,$3,$4;}}' ${atatdir}/data/wyckoff/spcgrp.txt) )
+
+if [[ ${#spcgrpdata} == 0 ]]
+then
+  echo "Space Group $sgonly not found."
+  exit 1
+fi
+
+sgnum=${spcgrpdata[0]}
+sgaxes=${spcgrpdata[1]}
+sgcell=${spcgrpdata[2]}
+
+cat ${atatdir}/data/wyckoff/axes_${sgaxes}.txt
+cat ${atatdir}/data/wyckoff/cell_${sgcell}.txt
+
+for ((i=0 ; i < ${#2} ; i++))
+do
+  site=${2:i:1}
+  grep ${site}\$ ${atatdir}/data/wyckoff/wyckoff${sgnum}${sgset}.txt | awk '{print "{"$1"}","{"$2"}","{"$3"}","{"toupper($4)"}"}' >| wycktmp${$}.tmp
+  echo -n "#const "
+  for pvar in x y z
+  do
+     grep -q "$pvar" wycktmp${$}.tmp && echo -n "${pvar}=; "
+  done
+  #echo ${site^}=\"${site^}\"\;
+  echo ${site} | awk '{print toupper($1)"=\"" toupper($1) "\";"}'
+  cat wycktmp${$}.tmp
+done
+rm -f wycktmp${$}.tmp
diff --git a/src/xtalutil.c++ b/src/xtalutil.c++
new file mode 100644
index 0000000..699f1e2
--- /dev/null
+++ b/src/xtalutil.c++
@@ -0,0 +1,693 @@
+#include "xtalutil.h"
+
+int in01(rVector3d v) {
+  for (int i=0; i<3; i++) {
+    if (v(i)<0. || v(i)>=1.) return 0;
+  }
+  return 1;
+}
+
+int in01included(rVector3d v) {
+  for (int i=0; i<3; i++) {
+    if (v(i)<=-zero_tolerance || v(i)>=1+zero_tolerance) return 0;
+  }
+  return 1;
+}
+
+int which_atom(const Array<rVector3d> &atom_pos, const rVector3d &pos, const rMatrix3d &inv_cell) {
+  for (int i=0; i<atom_pos.get_size(); i++) {
+    if (equivalent_mod_cell(atom_pos(i),pos,inv_cell)) return i;
+  }
+  return -1;
+}
+
+int which_atom(const Array<rVector3d> &atom_pos, const rVector3d &pos) {
+  for (int i=0; i<atom_pos.get_size(); i++) {
+    if (norm(atom_pos(i)-pos)<zero_tolerance) return i;
+  }
+  return -1;
+}
+
+rVector3d wrap_inside_cell(const rVector3d &v, const rMatrix3d &cell) {
+  rVector3d shift=rVector3d(1.,1.,1.)*M_PI*zero_tolerance*0.1;
+  return (cell*(mod1((!cell)*v-shift)+shift));
+}
+
+void wrap_inside_cell(Array<rVector3d> *dest, const Array<rVector3d> &src, const rMatrix3d &cell) {
+  if (dest->get_size()!=src.get_size()) {dest->resize(src.get_size());}
+  rVector3d shift=rVector3d(1,1,1)*M_PI*zero_tolerance*0.1;
+  rMatrix3d inv_cell=!cell;
+  for (int i=0; i<src.get_size(); i++) {
+    (*dest)(i)=cell*(mod1(inv_cell*src(i)-shift)+shift);
+    //(*dest)(i)=cell*(mod1(inv_cell*src(i)));
+  }
+}
+
+rVector3d flip_into_brillouin_1(const rVector3d &k, const rMatrix3d &rec_lat) {
+  iVector3d max_cell=find_sphere_bounding_box(rec_lat,2.*norm(k));
+  MultiDimIterator<iVector3d> c(-max_cell,max_cell);
+  rVector3d closest_k;
+  Real min_norm=MAXFLOAT;
+  for (;c; c++) {
+    rVector3d cur_k=k+rec_lat*to_real(c);
+    Real norm_k=norm(cur_k);
+    if (norm_k<min_norm) {
+      closest_k=cur_k;
+      min_norm=norm_k;
+    }
+  }
+  return closest_k;
+}
+
+rVector3d find_perpendicular(const rVector3d &dir) {
+  rVector3d result(0.,0.,0.);
+  for (int axis=0; axis<3; axis++) {
+    rVector3d v(0.,0.,0.);
+    v(axis)=1.;
+    result=v-dir*(dir*v)/(dir*dir);
+    Real l=norm(result);
+    if (l>zero_tolerance) {
+      result=result/l;
+      break;
+    }
+  }
+  return result;
+}
+
+iVector3d make_miller(rVector3d normal) {
+  int p,q,common;
+  common=1;
+  for (int i=0; i<3; i++) {
+    integer_ratio(&p,&q,normal(i),zero_tolerance);
+    least_common_multiple(q,1);
+  }
+  iVector3d miller;
+  for (int i=0; i<3; i++) {
+    miller(i)=iround(normal(i)*(Real)common);
+  }
+  return miller;
+}
+
+void calc_lattice_vectors(rMatrix3d *lattice_vector, const rVector3d &cell_length, rVector3d cell_angle) {
+  cell_angle=cell_angle*M_PI/180.;
+  rVector3d a=rVector3d(1.                , 0.                , 0.)*cell_length(0);
+  rVector3d b=rVector3d(cos(cell_angle(2)), sin(cell_angle(2)), 0.)*cell_length(1);
+  rVector3d axb=a^b;
+  rMatrix3d linear_system;
+  linear_system.set_row(0,a);
+  linear_system.set_row(1,b);
+  linear_system.set_row(2,axb);
+  rVector3d right_hand_side;
+  right_hand_side(0)=norm(a)*cell_length(2)*cos(cell_angle(1));
+  right_hand_side(1)=norm(b)*cell_length(2)*cos(cell_angle(0));
+  right_hand_side(2)=0.;
+  rVector3d solution=(!linear_system)*right_hand_side;
+  Real x=sqrt(sqr(cell_length(2))-norm2(solution))/norm(axb);
+  lattice_vector->set_column(0,a);
+  lattice_vector->set_column(1,b);
+  lattice_vector->set_column(2,solution+x*axb);
+}
+
+void calc_lattice_vectors(rVector3d *cell_length, rVector3d *cell_angle, const rMatrix3d &lattice_vector) {
+  for (int i=0; i<3; i++) {
+    (*cell_length)(i)=norm(lattice_vector.get_column(i));
+  }
+  for (int i=0; i<3; i++) {
+    (*cell_angle)(i)=acos(lattice_vector.get_column((i+1)%3)*lattice_vector.get_column((i+2)%3)/(((*cell_length)((i+1)%3))*((*cell_length)((i+2)%3))))*180.0/M_PI;
+  }
+}
+
+iVector3d find_sphere_bounding_box(const rMatrix3d &cell, Real radius) {
+  iVector3d max_cell;
+  rMatrix3d rec_lat=~!cell;
+  for (int i=0 ; i<3; i++) {
+    max_cell(i)=(int)ceil(norm(rec_lat.get_column(i))*radius+zero_tolerance);
+  }
+  return(max_cell);
+}
+
+int equivalent_mod_cell(const rVector3d &a, const rVector3d &b, const rMatrix3d &inv_cell) {
+  rVector3d frac_a=inv_cell*a;
+  rVector3d frac_b=inv_cell*b;
+  rVector3d delta=frac_a-frac_b;
+  for (int i=0; i<3; i++) {
+    delta(i)=cylinder_norm(delta(i));
+  }
+  return (norm(delta)<zero_tolerance ? 1 : 0);
+}
+
+int equivalent_mod_cell(const Array<rVector3d> &a, const Array<rVector3d> &b, const rMatrix3d &inv_cell) {
+  if (a.get_size()!=b.get_size()) return 0;
+  if (a.get_size()==0) return 1;
+  for (int i=0; i<a.get_size(); i++) {
+    if (equivalent_mod_cell(a(0),b(i),inv_cell)) {
+      rVector3d shift=b(i)-a(0);
+      int j;
+      for (j=0; j<a.get_size(); j++) {
+        if (which_atom(b,a(j)+shift)==-1) break; // if did not find match
+      }
+      if (j==a.get_size()) return 1; // if all match
+    }
+  }
+  return 0;
+}
+
+int equivalent_mod_cell(const MultiCluster &a, const MultiCluster &b, const rMatrix3d &inv_cell) {
+  if (a.clus.get_size()!=b.clus.get_size()) return 0;
+  if (a.clus.get_size()==0) return 1;
+  for (int i=0; i<a.clus.get_size(); i++) {
+    if (equivalent_mod_cell(a.clus(0),b.clus(i),inv_cell)) {
+      rVector3d shift=b.clus(i)-a.clus(0);
+      int j;
+      for (j=0; j<a.clus.get_size(); j++) {
+	  int at=which_atom(b.clus,a.clus(j)+shift);
+        if (at==-1) break; // if did not find matching site
+	  if (b.func(at)!=a.func(j)) break; // if did not find matching func
+      }
+      if (j==a.clus.get_size()) return 1; // if all match
+    }
+  }
+  return 0;
+}
+
+void LatticePointIterator::find_new_neighbors(Real new_max_radius) {
+  iVector3d max_cell=find_sphere_bounding_box(cell,new_max_radius);
+  MultiDimIterator<iVector3d> c(-max_cell,max_cell);
+  for (;c;c++) {
+    rVector3d x=cell*to_real(c);
+    Real r=norm(x);
+    if (max_radius<r && r<=new_max_radius) {
+      LinkedListIterator<rVector3d> i(list);
+      while (i && norm(*i)<r) i++;
+      list.add(new rVector3d(x),i);
+    }
+  }
+  max_radius=new_max_radius;
+}
+
+void LatticePointIterator::init(const rMatrix3d &_cell, int skipzero) {
+  list.delete_all();
+  cell=_cell;
+  inc_radius=MAXFLOAT;
+  for (int i=0; i<3; i++) {
+    inc_radius=MIN(inc_radius,norm(cell.get_column(i)));
+  }
+  inc_radius+=zero_tolerance;
+  max_radius=(skipzero ? 0. : -1.);
+  find_new_neighbors(inc_radius);
+}
+
+rVector3d LatticePointIterator::operator++(int) {
+  LinkedListIterator<rVector3d> i(list);
+  delete list.detach(i);
+  i.init(list);
+  while (!i) {
+    find_new_neighbors(max_radius+inc_radius);
+    i.init(list);
+  }
+  return *i;
+}
+
+void LatticePointInCellIterator::init(const rMatrix3d &_cell, const rMatrix3d &_supercell) {
+  cell=_cell;
+  cell_to_super=(!_supercell)*_cell;
+  shift=rVector3d(1.,1.,1.)*zero_tolerance*0.1*M_PI; //some irrational number;
+
+  rMatrix3d super_to_cell=!cell_to_super;
+  BoundingBox<Real,3> box;
+  box.before_update();
+  MultiDimIterator<iVector3d> take_tip(iVector3d(0,0,0),iVector3d(1,1,1));
+  for (; take_tip; take_tip++) {
+    box.update(super_to_cell*(to_real(take_tip)+shift));
+  }
+  current.init(to_int(floor(box.min)),to_int(ceil(box.max)));
+  advance_to_valid();
+}
+
+void LatticePointInCellIterator::advance_to_valid(void) {
+  while (current) {
+    if (in01(cell_to_super*to_real(current)+shift)) break;
+    current++;
+  }
+}
+
+void find_all_atom_in_supercell(Array<rVector3d> *psuper_atom_pos,
+				Array<int> *psuper_atom_type,
+				const Array<rVector3d> &atom_pos,
+				const Array<int> &atom_type,
+				const rMatrix3d &cell, const rMatrix3d &supercell) {
+  int nb_atom_supercell=iround(atom_pos.get_size()*fabs(det(supercell)/det(cell)));
+  psuper_atom_pos->resize(nb_atom_supercell);
+  psuper_atom_type->resize(nb_atom_supercell);
+  LatticePointInCellIterator l(cell,supercell);
+  int index=0;
+  for ( ; l; l++) {
+    for (int s=0; s<atom_pos.get_size(); s++) {
+      (*psuper_atom_pos)(index)=l+atom_pos(s);
+      (*psuper_atom_type)(index)=atom_type(s);
+      index++;
+    }
+  }
+  wrap_inside_cell(psuper_atom_pos,*psuper_atom_pos,supercell);
+}
+
+void find_all_atom_in_supercell_ordered(Array<rVector3d> *psuper_atom_pos,
+				Array<int> *psuper_atom_type,
+				const Array<rVector3d> &atom_pos,
+				const Array<int> &atom_type,
+				const rMatrix3d &cell, const rMatrix3d &supercell) {
+  int nb_atom_supercell=iround(atom_pos.get_size()*fabs(det(supercell)/det(cell)));
+  psuper_atom_pos->resize(nb_atom_supercell);
+  psuper_atom_type->resize(nb_atom_supercell);
+  int index=0;
+  for (int s=0; s<atom_pos.get_size(); s++) {
+    LatticePointInCellIterator l(cell,supercell);
+    for ( ; l; l++) {
+      (*psuper_atom_pos)(index)=l+atom_pos(s);
+      (*psuper_atom_type)(index)=atom_type(s);
+      index++;
+    }
+  }
+  wrap_inside_cell(psuper_atom_pos,*psuper_atom_pos,supercell);
+}
+
+/*
+void find_all_atom_in_supercell(Array<rVector3d> *psuper_atom_pos,
+				Array<int> *psuper_atom_type,
+				const Array<rVector3d> &atom_pos,
+				const Array<int> &atom_type,
+				const rMatrix3d &cell, const rMatrix3d &supercell) {
+  rMatrix3d super_to_cell=(!cell)*supercell;
+  rVector3d take_tip;
+  BoundingBox<Real,3> box;
+  box.before_update();
+  for (take_tip(0)=0.; take_tip(0)<=1.; take_tip(0)+=1.) {
+    for (take_tip(1)=0.; take_tip(1)<=1.; take_tip(1)+=1.) {
+      for (take_tip(2)=0.; take_tip(2)<=1.; take_tip(2)+=1.) {
+	box.update(super_to_cell*take_tip);
+      }
+    }
+  }
+
+  int nb_atom=atom_pos.get_size();
+  int nb_atom_supercell=nb_atom*iround(fabs(det(supercell)/det(cell)));
+  rMatrix3d axes_to_super=!supercell;
+
+  Array<rVector3d> &super_atom_pos=*psuper_atom_pos;
+  Array<int> &super_atom_type=*psuper_atom_type;
+  super_atom_pos.resize(nb_atom_supercell);
+  if (psuper_atom_type) super_atom_type.resize(nb_atom_supercell);
+  {
+    int index=0;
+    rVector3d which_cell;
+    for (which_cell(0)=box.min(0); which_cell(0)<=box.max(0)+zero_tolerance; which_cell(0)+=1.) {
+      for (which_cell(1)=box.min(1); which_cell(1)<=box.max(1)+zero_tolerance; which_cell(1)+=1.) {
+	for (which_cell(2)=box.min(2); which_cell(2)<=box.max(2)+zero_tolerance; which_cell(2)+=1.) {
+	  for (int at=0; at<nb_atom; at++) {
+	    rVector3d pos_axes=cell*which_cell+atom_pos(at);
+	    rVector3d pos_super=axes_to_super*pos_axes;
+	    int i;
+	    for (i=0; i<3; i++) {
+	      if (pos_super(i) < -zero_tolerance || pos_super(i) > 1.+zero_tolerance) break;
+	    }
+	    if (i==3) {
+	      int index2;
+	      for (index2=0; index2<index; index2++) {
+		if (equivalent_mod_cell(super_atom_pos(index2),pos_axes,axes_to_super)) break;
+	      }
+	      if (index2==index) {
+		for (i=0; i<3; i++) {
+		  if (pos_super(i)>1.-zero_tolerance) pos_super(i)-=1.;
+		}
+		pos_axes=supercell*pos_super;
+		super_atom_pos(index)=pos_axes;
+		if (psuper_atom_type) super_atom_type(index)=atom_type(at);
+		index++;
+	      }
+	    }
+	  }
+	}
+      }
+    }
+    if (index!=super_atom_pos.get_size()) ERRORQUIT("Computed supercell does not have the right number of atoms.");
+  }
+}
+*/
+
+Real find_1nn_radius(const Structure &str, int atom) {
+    Real dist=0.;
+    LinkedList<ArrayrVector3d> pair_list;
+    AtomPairIterator pair(str.cell,str.atom_pos(atom),str.atom_pos);
+    while (1) {
+      LinkedListIterator<ArrayrVector3d> i(pair_list);
+      for ( ; i; i++) {
+        if (cos_angle((*i)(1)-(*i)(0),pair(1)-(*i)(1))>-zero_tolerance) break;
+      }
+      if (i) {
+        break;
+      }
+      else {
+        pair_list << new Array<rVector3d>(pair);
+        dist=norm(pair(1)-pair(0));
+      }
+      pair++;
+    }
+  return dist;
+}
+
+Real find_1nn_radius(const Structure &str) {
+  Real max_dist=0.;
+  for (int at=0; at<str.atom_pos.get_size(); at++) {
+    Real dist=0.;
+    LinkedList<ArrayrVector3d> pair_list;
+    AtomPairIterator pair(str.cell,str.atom_pos(at),str.atom_pos);
+    while (1) {
+      LinkedListIterator<ArrayrVector3d> i(pair_list);
+      for ( ; i; i++) {
+        if (cos_angle((*i)(1)-(*i)(0),pair(1)-(*i)(1))>-zero_tolerance) break;
+      }
+      if (i) {
+        break;
+      }
+      else {
+        pair_list << new Array<rVector3d>(pair);
+        dist=norm(pair(1)-pair(0));
+      }
+      pair++;
+    }
+    max_dist=MAX(max_dist,dist);
+  }
+  return max_dist;
+}
+
+void AtomPairIterator::find_new_neighbors(Real new_max_radius) {
+#ifdef QUICKNEIGHBORALGO
+  for (int i=0; i<atom_pos1->get_size(); i++) {
+    for (int j=0; j<atom_pos2->get_size(); j++) {
+      rVector3d dr=(*atom_pos1)(i)-(*atom_pos2)(j);
+      Real minr=norm(dr);
+      iVector3d max_cell=find_sphere_bounding_box(cell,minr);
+      MultiDimIterator<iVector3d> c(-max_cell,max_cell);
+      rVector3d closest(0.,0.,0.);
+      for (; c; c++) {
+	rVector3d rc=cell*to_real(c);
+	rVector3d x=rc+dr;
+	if (norm(x)<minr) {
+	  minr=norm(x);
+	  closest=rc;
+	}
+      }
+      if (minr<new_max_radius) {
+	LatticePointIterator lat_vect(cell,0);
+	for (; norm(lat_vect) < (new_max_radius+minr+zero_tolerance); lat_vect++) {
+	  rVector3d atom_a=(*atom_pos1)(i);
+	  rVector3d shift=closest+(rVector3d)lat_vect;
+	  if (norm(shift)>zero_tolerance || j>i) {
+	    rVector3d atom_b=(*atom_pos2)(j)+shift;
+	    Real r=norm(atom_b-atom_a);
+	    if (max_radius<r && r<=new_max_radius && r>zero_tolerance) {
+	      LinkedListIterator<ArrayrVector3d> i(list);
+	      while (i && norm((*i)(1)-(*i)(0))<r) i++;
+	      Array<rVector3d> *parray=new Array<rVector3d>(2);
+	      (*parray)(0)=atom_a;
+	      (*parray)(1)=atom_b;
+	      list.add(parray,i);
+	    }
+	  }
+	}
+      }
+    }
+  }
+  max_radius=new_max_radius;
+#else
+  LatticePointIterator lat_vect(cell,0);
+  for (; norm(lat_vect) < (new_max_radius+max_dist_in_cell+zero_tolerance); lat_vect++) {
+    for (int i=0; i<atom_pos1->get_size(); i++) {
+      for (int j=(same_pos && norm(lat_vect)<zero_tolerance ? i : 0); j<atom_pos2->get_size(); j++) {
+        rVector3d atom_a=(*atom_pos1)(i);
+        rVector3d atom_b=(*atom_pos2)(j)+(rVector3d)lat_vect;
+        Real r=norm(atom_b-atom_a);
+        if (max_radius<r && r<=new_max_radius && r>zero_tolerance) {
+          LinkedListIterator<ArrayrVector3d> i(list);
+          while (i && norm((*i)(1)-(*i)(0))<r) i++;
+	  Array<rVector3d> *parray=new Array<rVector3d>(2);
+          (*parray)(0)=atom_a;
+          (*parray)(1)=atom_b;
+          list.add(parray,i);
+        }
+      }
+    }
+  }
+  max_radius=new_max_radius;
+#endif
+}
+
+void AtomPairIterator::init(void) {
+  max_dist_in_cell=0.;
+  for (int i=0; i<atom_pos1->get_size(); i++) {
+    for (int j=0; j<atom_pos2->get_size(); j++) {
+      max_dist_in_cell=MAX(max_dist_in_cell,norm((*atom_pos1)(i)-(*atom_pos2)(j)));
+    }
+  }
+  inc_radius=MAXFLOAT;
+  for (int i=0; i<3; i++) {
+    inc_radius=MIN(inc_radius,norm(cell.get_column(i)));
+  }
+  inc_radius+=zero_tolerance;
+  max_radius=0.;
+  LinkedListIterator<ArrayrVector3d> it(list);
+  while (it) {delete list.detach(it);}
+  find_new_neighbors(inc_radius);
+}
+
+void AtomPairIterator::init(const rMatrix3d &_cell, const Array<rVector3d> &_atom_pos) {
+  cell=_cell;
+  atom_pos1=&_atom_pos;
+  atom_pos2=&_atom_pos;
+  same_pos=1;
+  init();
+}
+
+void AtomPairIterator::init(const rMatrix3d &_cell, const Array<rVector3d> &_atom_pos1, const Array<rVector3d> &_atom_pos2) {
+  cell=_cell;
+  atom_pos1=&_atom_pos1;
+  atom_pos2=&_atom_pos2;
+  same_pos=0;
+  init();
+}
+
+void AtomPairIterator::init(const rMatrix3d &_cell, const rVector3d &_an_atom, const Array<rVector3d> &_atom_pos) {
+  cell=_cell;
+  an_atom.resize(1);
+  an_atom(0)=_an_atom;
+  atom_pos1=&an_atom;
+  atom_pos2=&_atom_pos;
+  same_pos=0;
+  init();
+}
+
+void AtomPairIterator::operator++(int) {
+  LinkedListIterator<ArrayrVector3d> i(list);
+  delete list.detach(i);
+  i.init(list);
+  while (!i) {
+    find_new_neighbors(max_radius+inc_radius);
+    i.init(list);
+  }
+}
+
+void AtomMultipletIterator::init(const rMatrix3d &_cell, const Array<rVector3d> &_atom_pos, int _ntuple) {
+  cell=_cell;
+  atom_pos=&_atom_pos;
+  ntuple=_ntuple;
+  multiplet.resize(ntuple);
+  pairs.resize(ntuple-1);
+  if (ntuple>1) {
+    pairs(ntuple-2).init(cell,*atom_pos,*atom_pos);
+    for (int i=0; i<ntuple-2; i++) {pairs(i).init(cell,pairs(ntuple-2)(0),*atom_pos);}
+    (*this)++;
+  }
+}
+
+void AtomMultipletIterator::operator++(int) {
+  while (1) {
+    int i=0;
+    while (i<pairs.get_size()-1) {
+      pairs(i)++;
+      if (pairs(i).length()<=pairs(i+1).length()+zero_tolerance) {
+        break;
+      }
+      pairs(i).init(cell,pairs(ntuple-2)(0),*atom_pos);
+      i++;
+    }
+    if (i==pairs.get_size()-1) {
+      pairs(i)++;
+      for (int j=0; j<i; j++) {
+	pairs(j).init(cell,pairs(ntuple-2)(0),*atom_pos);
+      }
+    }
+    Real rmin=0; //pairs(0).length();
+    Real rmax=pairs(ntuple-2).length();
+    for (i=0; i<pairs.get_size(); i++) {
+      int j;
+      for (j=i+1; j<pairs.get_size(); j++) {
+        Real r=norm(pairs(i)(1)-pairs(j)(1));
+        if (near_zero(r) || r<rmin-zero_tolerance || r>rmax+zero_tolerance) break;
+      }
+      if (j<pairs.get_size()) break;
+    }
+    if (i==pairs.get_size()) break;
+  }
+  multiplet(0)=pairs(ntuple-2)(0);
+  for (int i=0; i<multiplet.get_size()-1; i++) {
+    multiplet(i+1)=pairs(i)(1);
+  }
+}
+
+Real get_cluster_length(const Array<rVector3d> &c) {
+  Real max_length=0.;
+  for (int i=0; i<c.get_size(); i++) {
+    for (int j=i+1; j<c.get_size(); j++) {
+      Real l=norm(c(i)-c(j));
+      if (l>max_length) max_length=l;
+    }
+  }
+  return max_length;
+}
+
+void find_common_supercell(rMatrix3d *psupercell, const rMatrix3d &a, const rMatrix3d &b) {
+  rMatrix3d s,g;
+  if (det(a)<det(b)) {
+    s=a;
+    g=b;
+  }
+  else {
+    s=b;
+    g=a;
+  }
+  rMatrix3d ig=!g;
+  rVector3d v1,v2,v3;
+  LatticePointIterator p(s);
+  while (!is_int(ig*p)) p++;
+  v1=p;
+  while (!is_int(ig*p) || fabs(sqr(v1*p)-norm2(v1)*norm2(p))<zero_tolerance) p++;
+  v2=p;
+  while (!is_int(ig*p) || fabs((v1^v2)*p)<zero_tolerance) p++;
+  v3=p;
+  psupercell->set_column(0,v1);
+  psupercell->set_column(1,v2);
+  psupercell->set_column(2,v3);
+}
+
+void find_common_simple_supercell(iVector3d *psimple_supercell, const rMatrix3d &unitcell, const rMatrix3d &supercell) {
+  rMatrix3d isupercell=!supercell;
+  for (int i=0; i<3; i++) {
+    int m=1;
+    while (!is_int(isupercell*((Real)m*unitcell.get_column(i)))) m++;
+    (*psimple_supercell)(i)=m;
+  }
+}
+
+void strain_str(Structure *pstr, const Structure &str, const rMatrix3d &strain) {
+  rMatrix3d id;
+  id.identity();
+  rMatrix3d s=strain+id;
+  pstr->cell=s*(str.cell);
+  pstr->atom_pos.resize(str.atom_pos.get_size());
+  pstr->atom_type.resize(str.atom_pos.get_size());
+  for (int at=0; at<str.atom_pos.get_size(); at++) {
+    pstr->atom_pos(at)=s*str.atom_pos(at);
+  }
+  pstr->atom_type=str.atom_type;
+}
+
+void apply_symmetry(Array<rVector3d> *b, const rMatrix3d &point_op, const rVector3d &trans, const Array<rVector3d> &a) {
+  b->resize(a.get_size());
+  for (int i=0; i<a.get_size(); i++) {
+    (*b)(i)=point_op*a(i)+trans;
+  }
+}
+
+void apply_symmetry(MultiCluster *b, const rMatrix3d &point_op, const rVector3d &trans, const MultiCluster &a) {
+  b->clus.resize(a.clus.get_size());
+  b->site_type=a.site_type;
+  b->func=a.func;
+  for (int i=0; i<a.clus.get_size(); i++) {
+    (b->clus)(i)=point_op*a.clus(i)+trans;
+  }
+}
+
+void reorder_atoms(Structure *rel_str, const Structure &str, Array<int> *pcopy_from, Array<iVector3d> *pshift) {
+  if (rel_str->atom_pos.get_size()!=str.atom_pos.get_size()) {
+    ERRORQUIT("Structures of different number of atoms in reorder_atoms!");
+  }
+  {
+    Real scale=pow(det(rel_str->cell)/det(str.cell),1./3.);
+    iMatrix3d supercell=to_int((!(rel_str->cell))*(str.cell)*scale);
+    rel_str->cell=(rel_str->cell)*to_real(supercell);
+  }
+  /*
+  {
+    Real maxr=0;
+    for (int i=0; i<3; i++) {maxr=MAX(maxr,norm(str.cell.get_column(i)));}
+    Real scale=pow(det(str.cell)/det(rel_str->cell),1./3.);
+    maxr*=MAX(1.,pow(scale,-3.));
+    Array<rMatrix3d> supercell;
+    find_all_equivalent_cell(&supercell,rel_str->cell,maxr);
+    Real mind=MAXFLOAT;
+    int best_ss;
+    for (int s=0; s<supercell.get_size(); s++) {
+      Real d=norm(supercell(s)*scale-str.cell);
+      if (d<mind) {
+	mind=d;
+	best_ss=s;
+      }
+    }
+    rel_str->cell=supercell(best_ss);
+  }
+  */
+  int n=str.atom_pos.get_size();
+  Array<rVector3d> frac_str,frac_rel_str;
+  Array<int> str_done(n),rel_str_done(n);
+  zero_array(&str_done);
+  zero_array(&rel_str_done);
+  rVector3d t(0.,0.,0.);
+  apply_symmetry(&frac_str,!str.cell,t,str.atom_pos);
+  apply_symmetry(&frac_rel_str,!rel_str->cell,t,rel_str->atom_pos);
+  Array<int> copy_from(n);
+  Array<iVector3d> shift(n);
+  for (int t=0; t<n; t++) {
+    Real min_d=MAXFLOAT;
+    int best_ir=-1;
+    int best_i=-1;
+    for (int ir=0; ir<n; ir++) {
+      if (rel_str_done(ir)==0) {
+        for (int i=0; i<n; i++) {
+          if (str_done(i)==0) {
+            Real d=cylinder_norm(frac_rel_str(ir)-frac_str(i));
+            if (d<min_d) {
+              min_d=d;
+              best_ir=ir;
+              best_i=i;
+            }
+          }
+        }
+      }
+    }
+    if (str.atom_type(best_i)!=rel_str->atom_type(best_ir)) {
+      ERRORQUIT("Too large shift between relaxed and unrelaxed positions.");
+    }
+    copy_from(best_i)=best_ir;
+    rVector3d s=frac_str(best_i)-frac_rel_str(best_ir);
+    shift(best_i)=to_int(s);
+    rel_str_done(best_ir)=1;
+    str_done(best_i)=1;
+  }
+  Structure tmpstr(*rel_str);
+  for (int i=0; i<n; i++) {
+    rel_str->atom_pos(i)=tmpstr.atom_pos(copy_from(i))+rel_str->cell*to_real(shift(i));
+    rel_str->atom_type(i)=tmpstr.atom_type(copy_from(i));
+  }
+  if (pcopy_from) (*pcopy_from)=copy_from;
+  if (pshift) (*pshift)=shift;
+}
diff --git a/src/xtalutil.hh b/src/xtalutil.hh
new file mode 100644
index 0000000..929f15f
--- /dev/null
+++ b/src/xtalutil.hh
@@ -0,0 +1,273 @@
+#ifndef _XTALUTIL_H_
+#define _XTALUTIL_H_
+
+#include "vectmac.h"
+#include "arraylist.h"
+#include "integer.h"
+
+#define HELPLATTICEAUTOCAST
+
+class Structure {
+public:
+  rMatrix3d cell;
+  Array<rVector3d> atom_pos;
+  Array<int> atom_type;
+  Structure(void): atom_pos(), atom_type() {}
+ Structure(const Structure &a): cell(a.cell), atom_pos(a.atom_pos), atom_type(a.atom_type) {}
+};
+
+class MultiCluster {
+ public:
+  MultiCluster(int n=0): clus(n), site_type(n), func(n) {}
+  MultiCluster(const MultiCluster &c): clus(c.clus), site_type(c.site_type), func(c.func) {}
+  Array<rVector3d> clus;
+  Array<int> site_type;
+  Array<int> func;
+  void operator=(const MultiCluster &m) {
+    clus=m.clus;
+    site_type=m.site_type;
+    func=m.func;
+  }
+};
+
+typedef Array<rVector3d> ArrayrVector3d;
+
+inline Real cos_angle(rVector3d v, rVector3d u) {
+  return v*u/(norm(v)*norm(u));
+}
+
+inline Real cylinder_norm(Real x) {
+  return fabs(fmod(fabs(x)+0.5,1.)-0.5);
+}
+
+inline Real cylinder_norm(rVector3d v) {
+  return sqrt(sqr(cylinder_norm(v(0)))+sqr(cylinder_norm(v(1)))+sqr(cylinder_norm(v(2))));
+}
+
+inline rVector3d ceil(rVector3d v) {
+  return(rVector3d(ceil(v(0)),ceil(v(1)),ceil(v(2))));
+}
+
+inline rVector3d floor(rVector3d v) {
+  return(rVector3d(floor(v(0)),floor(v(1)),floor(v(2))));
+}
+
+inline rVector3d round(rVector3d v) {
+  return(rVector3d(round(v(0)),round(v(1)),round(v(2))));
+}
+
+inline rVector3d mod1(rVector3d v) {
+  return(v-floor(v));
+//  return(rVector3d(fmod(u(0),1.),fmod(u(1),1.),fmod(u(2),1.)));
+}
+
+inline rVector3d cylinder(rVector3d v) {
+  return(rVector3d(cylinder_norm(v(0)),cylinder_norm(v(1)),cylinder_norm(v(2))));
+}
+
+inline int is_int(const rVector3d &v) {
+  for (int i=0; i<3; i++) {
+    if (fabs(v(i)-rint(v(i)))>zero_tolerance) return 0;
+  }
+  return 1;
+}
+
+inline int is_int(const rMatrix3d &m) {
+  for (int i=0; i<3; i++) {
+    for (int j=0; j<3; j++) {
+      if (fabs(m(i,j)-rint(m(i,j)))>zero_tolerance) return 0;
+    }
+  }
+  return 1;
+}
+
+int in01(rVector3d v);
+int in01included(rVector3d v);
+int which_atom(const Array<rVector3d> &atom_pos, const rVector3d &pos, const rMatrix3d &inv_cell);
+int which_atom(const Array<rVector3d> &atom_pos, const rVector3d &pos);
+rVector3d wrap_inside_cell(const rVector3d &v, const rMatrix3d &cell);
+rVector3d flip_into_brillouin_1(const rVector3d &k, const rMatrix3d &rec_lat);
+rVector3d find_perpendicular(const rVector3d &dir);
+void wrap_inside_cell(Array<rVector3d> *dest, const Array<rVector3d> &src, const rMatrix3d &cell);
+iVector3d make_miller(rVector3d normal);
+void calc_lattice_vectors(rMatrix3d *lattice_vector, const rVector3d &cell_length, rVector3d cell_angle);
+void calc_lattice_vectors(rVector3d *cell_length, rVector3d *cell_angle, const rMatrix3d &lattice_vector);
+iVector3d find_sphere_bounding_box(const rMatrix3d &cell, Real radius);
+int equivalent_mod_cell(const rVector3d &a, const rVector3d &b, const rMatrix3d &inv_cell);
+int equivalent_mod_cell(const Array<rVector3d> &a, const Array<rVector3d> &b, const rMatrix3d &inv_cell);
+int equivalent_mod_cell(const MultiCluster &a, const MultiCluster &b, const rMatrix3d &inv_cell);
+
+class LatticePointIterator {
+  rMatrix3d cell;
+  Real max_radius;
+  Real inc_radius;
+  LinkedList<rVector3d> list;
+  void find_new_neighbors(Real new_max_radius);
+ public:
+  LatticePointIterator(void): list(), cell() {}
+  LatticePointIterator(const rMatrix3d &_cell, int skipzero=1): list(), cell() {init(_cell,skipzero);}
+  LatticePointIterator(const LatticePointIterator &lp): list(), cell(lp.cell) {max_radius=lp.max_radius; inc_radius=lp.inc_radius; add_copy(&list,lp.list);}
+  void init(const rMatrix3d &_cell, int skipzero=1);
+  rVector3d operator++(int);
+  operator FixedVector<Real,3> () {
+    LinkedListIterator<rVector3d> i(list);
+    return *i;
+  }
+};
+
+class LatticePointInCellIterator {
+  rMatrix3d cell;
+  rMatrix3d cell_to_super;
+  rVector3d shift;
+  MultiDimIterator<iVector3d> current;
+public:
+  LatticePointInCellIterator(void): current() {}
+  LatticePointInCellIterator(const rMatrix3d &_cell, const rMatrix3d &_supercell): current() {
+    init(_cell,_supercell);
+  }
+  void init(const rMatrix3d &_cell, const rMatrix3d &_supercell);
+  void advance_to_valid(void);
+  operator void * () {
+    return current;
+  }
+  operator FixedVector<Real,3> () {
+    return cell*to_real(current);
+  }
+  void operator++(int) {
+    current++;
+    advance_to_valid();
+  }
+};
+
+#ifdef HELPLATTICEAUTOCAST
+// Some compilers need help with automatic type casts;
+inline Real norm( LatticePointIterator& _p) { return norm((rVector3d)_p); }
+inline Real norm2( LatticePointIterator& _p) { return norm2((rVector3d)_p); }
+inline Real operator*(LatticePointIterator& _p,  const rVector3d& _a) { return _a * (rVector3d)_p; }
+inline Real operator*( const rVector3d& _a, LatticePointIterator& _p) { return (rVector3d)_p * _a; }
+inline rVector3d operator*( const rMatrix3d& _a, LatticePointIterator& _p) { return _a * (rVector3d)_p; }
+inline rVector3d operator^( const rVector3d& _a, LatticePointIterator& _p) { return _a ^ (rVector3d)_p; }
+inline rVector3d operator^( LatticePointIterator& _p, const rVector3d& _a) { return (rVector3d)_p ^ _a; }
+inline Real operator*( LatticePointIterator& _a, LatticePointIterator& _p) { return (rVector3d)_a * (rVector3d)_p; }
+
+inline rVector3d operator+( const rVector3d& _a, LatticePointInCellIterator& _p) { return _a + (rVector3d)_p; }
+inline rVector3d operator+(LatticePointInCellIterator& _p,  const rVector3d& _a) { return _a + (rVector3d)_p; }
+inline Real norm( LatticePointInCellIterator& _p) { return norm((rVector3d)_p); }
+#endif
+
+void find_all_atom_in_supercell(Array<rVector3d> *psuper_atom_pos,
+				Array<int> *psuper_atom_type,
+				const Array<rVector3d> &atom_pos,
+				const Array<int> &atom_type,
+				const rMatrix3d &cell, const rMatrix3d &supercell);
+
+void find_all_atom_in_supercell_ordered(Array<rVector3d> *psuper_atom_pos,
+				Array<int> *psuper_atom_type,
+				const Array<rVector3d> &atom_pos,
+				const Array<int> &atom_type,
+				const rMatrix3d &cell, const rMatrix3d &supercell);
+
+Real find_1nn_radius(const Structure &str, int atom);
+Real find_1nn_radius(const Structure &str);
+
+class AtomPairIterator {
+  rMatrix3d cell;
+  LinkedList<ArrayrVector3d> list;
+  const Array<rVector3d> *atom_pos1;
+  const Array<rVector3d> *atom_pos2;
+  Real max_dist_in_cell;
+  Real inc_radius;
+  Real max_radius;
+  int same_pos;
+  Array<rVector3d> an_atom;
+  void find_new_neighbors(Real new_max_radius);
+  void init(void);
+ public:
+  AtomPairIterator(void): list(), an_atom() {}
+  AtomPairIterator(const rMatrix3d &_cell, const Array<rVector3d> &_atom_pos):
+                       list(), an_atom() {
+    init(_cell,_atom_pos);
+  }
+  AtomPairIterator(const rMatrix3d &_cell, const Array<rVector3d> &_atom_pos1, const Array<rVector3d> &_atom_pos2):
+                       list(), an_atom() {
+    init(_cell,_atom_pos1,_atom_pos2);
+  }
+  AtomPairIterator(const rMatrix3d &_cell, const rVector3d &_an_atom, const Array<rVector3d> &_atom_pos):
+                       list(), an_atom() {
+    init(_cell,_an_atom,_atom_pos);
+  }
+  void init(const rMatrix3d &_cell, const Array<rVector3d> &_atom_pos);
+  void init(const rMatrix3d &_cell, const Array<rVector3d> &_atom_pos1, const Array<rVector3d> &_atom_pos2);
+  void init(const rMatrix3d &_cell, const rVector3d &_an_atom, const Array<rVector3d> &_atom_pos);
+  void operator++(int);
+  operator const Array<rVector3d>& () {
+    LinkedListIterator<ArrayrVector3d> i(list);
+    return *i;
+  }
+  const rVector3d& operator()(int j) {
+    LinkedListIterator<ArrayrVector3d> i(list);
+    return (*i)(j);
+  }
+  Real length(void) {
+    LinkedListIterator<ArrayrVector3d> i(list);
+    return norm( (*i)(1)-(*i)(0) );
+  }
+};
+
+class AtomMultipletIterator {
+  rMatrix3d cell;
+  const Array<rVector3d> *atom_pos;
+  int ntuple;
+  Array<rVector3d> multiplet;
+  Array<AtomPairIterator> pairs;
+ public:
+  AtomMultipletIterator(const rMatrix3d &_cell, const Array<rVector3d> &_atom_pos, int _ntuple):
+                       pairs(), multiplet() {
+    init(_cell,_atom_pos,_ntuple);
+  }
+  AtomMultipletIterator(const AtomMultipletIterator &_multiplet, int _ntuple):
+                       pairs(), multiplet() {
+    init(_multiplet.cell,*_multiplet.atom_pos,_ntuple);
+  }
+  void init(const rMatrix3d &_cell, const Array<rVector3d> &_atom_pos, int _ntuple);
+  void operator++(int);
+  operator const Array<rVector3d>& (void) {
+    return multiplet;
+  }
+  const FixedVector<Real,3>& operator()(int j) {
+    return multiplet(j);
+  }
+  Real length(void) {
+    return norm(multiplet(ntuple-1)-multiplet(0));
+  }
+};
+
+Real get_cluster_length(const Array<rVector3d> &c);
+
+void find_common_supercell(rMatrix3d *psupercell, const rMatrix3d &a, const rMatrix3d &b);
+void find_common_simple_supercell(iVector3d *psimple_supercell, const rMatrix3d &unitcell, const rMatrix3d &supercell);
+
+void strain_str(Structure *pstr, const Structure &str, const rMatrix3d &strain);
+
+void apply_symmetry(Array<rVector3d> *b, const rMatrix3d &point_op, const rVector3d &trans, const Array<rVector3d> &a);
+void apply_symmetry(MultiCluster *b, const rMatrix3d &point_op, const rVector3d &trans, const MultiCluster &a);
+
+void reorder_atoms(Structure *rel_str, const Structure &str, Array<int> *pcopy_from=NULL, Array<iVector3d> *pshift=NULL);
+
+#include "binstream.h"
+
+inline ostream & bin_ostream(ostream &file, Structure &str) {
+  bin_ostream(file, str.cell);
+  bin_ostream(file, str.atom_pos);
+  bin_ostream(file, str.atom_type);
+  return file;
+}
+
+inline istream & bin_istream(istream &file, Structure &str) {
+  bin_istream(file, str.cell);
+  bin_istream(file, str.atom_pos);
+  bin_istream(file, str.atom_type);
+  return file;
+}
+
+#endif