28 lines
1.2 KiB
Plaintext
28 lines
1.2 KiB
Plaintext
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#!/bin/csh
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source ~/.atat.rc
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set outfile="$1"
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getlines -af "-outvars: echo values of variables after computation" < $outfile >! out.tmp
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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,$3/c;}' >! cell.tmp
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grep -q rprim out.tmp
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if ($status == 1) then
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(echo 1 0 0 ; echo 0 1 0 ; echo 0 0 1 ) >>! cell.tmp
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else
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cat out.tmp | getlines -af rprim | sed 's/rprim/ /g' | getlines -jbf '^ *[a-z=]' | cut -c 12- >>! cell.tmp
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endif
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cat cell.tmp | cellcvrt -f >! str_relax.out
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cat out.tmp | getlines -af xred | sed 's/xred/ /g' | getlines -jbf '^ *[a-z=]' | cut -c 12- >! atompos.tmp
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cat out.tmp | getlines -af " typat" | sed 's/typat/ /g' | getlines -jbf '^ *[a-z=]' | cut -c 12- | blanktonl | grep -v '^ *$' >! atomnum.tmp
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cat out.tmp | getlines -af " znucl" | sed 's/znucl/ /g' | getlines -jbf '^ *[a-z=]' | cut -c 12- | blanktonl | grep -v '^ *$' | sed 's/\.0*//g'>! atomz.tmp
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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
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paste atompos.tmp atoms.tmp >>! str_relax.out
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#rm out.tmp cell.tmp atompos.tmp atomnum.tmp atomz.tmp atoms.tmp
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