74 lines
2.7 KiB
Plaintext
74 lines
2.7 KiB
Plaintext
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#!/bin/csh
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#goto here
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set strout="str_hint.out"
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if ( ! -e $strout ) then
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set strout="str.out"
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endif
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if (! -e $strout ) then
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echo str.out or str_hint.out does not exist
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echo NOTE: runstruct_xxxx needs to be run within the subdirectory containing a structure.
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exit 1
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endif
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set wrapfilename="pwscf.wrap"
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set wrapfile="$wrapfilename"
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if (! -e $wrapfile) then
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set wrapfile="../$wrapfilename"
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if (! -e $wrapfile) then
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set wrapfile="../../$wrapfilename"
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if (! -e $wrapfile) then
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set wrapfile="../../../$wrapfilename"
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if (! -e $wrapfile) then
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echo You need a $wrapfilename file in $PWD , $PWD/.. , $PWD/../.. or $PWD/../../..
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echo NOTE: $0 needs to be run within the numbered subdirectory.
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exit 1
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endif
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endif
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endif
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endif
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( 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;}'` ;\
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(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` ;\
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echo " ntyp="`cellcvrt -f < $strout | tail -n +7 | awk '{print $4}' | sort -u | wc -l` \
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) >& pwsystem.tmp
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( echo "ATOMIC_POSITIONS (crystal)" ;\
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cellcvrt -f < $strout | tail -n +7 | awk '{print " " $4,$1,$2,$3;}' \
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) >& pwatom.tmp
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grep -q '[kK][pP][pP][rR][aA]' < $wrapfile
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if ( $status == 1 ) then
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grep -q INSERTKPOINTS < $wrapfile
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if ( $status == 0 ) then
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echo Missing kppra token in $wrapfile
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exit
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endif
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endif
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set nbkp=`getvalue '[kK][pP][pP][rR][aA]' < $wrapfile`
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set nbat=`cellcvrt -pn < $strout`
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( echo "K_POINTS (automatic)" ; \
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echo " "`( echo $nbkp $nbat | awk '{print $1/$2}' ; cat $strout | cellcvrt -f | head -3 ) | kmesh -q -r` 0 0 0 \
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) >& pwkpoint.tmp
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awk '{if ($1=="INSERTSYSTEM") {system("cat pwsystem.tmp");} \
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else if ($1=="INSERTATOMS") {system("cat pwatom.tmp");} \
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else if ($1=="INSERTKPOINTS") {system("cat pwkpoint.tmp");} \
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else {print $0;} \
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}' $wrapfile | grep -v -i kppra >! pwscf.in
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pw.x < pwscf.in > pwscf.out
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getlines -af 'Begin final coordinates' < pwscf.out > finalval.tmp
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getvalue 'total energy' < finalval.tmp | tail -n -1 | awk '{print $1*13.605698066}' > energy
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( getlines -jbt 'CELL_PARAMETERS' '^$' < 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
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#rm -f pwsysten.tmp pwatom.tmp pwkpoint.tmp finalval.tmp
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