95 lines
3.3 KiB
Plaintext
95 lines
3.3 KiB
Plaintext
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#!/bin/csh
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set oszicar=OSZICAR.static
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if ( ! -e $oszicar ) then
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set oszicar=OSZICAR
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endif
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if ( ! -e $oszicar ) then
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echo unable to open OSZICAR or OSZICAR.static
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exit 1
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endif
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foreach tryposcar (CONTCAR.static CONTCAR POSCAR.static POSCAR )
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set poscar=$tryposcar
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if ( -e $poscar ) then
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break
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endif
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end
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if ( ! -e $poscar ) then
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echo Cannot open CONTCAR.static or CONTCAR or POSCAR.static or POSCAR
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exit 1
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endif
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set outcar=OUTCAR.static
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if ( ! -e $outcar ) then
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if ( -e OUTCAR.static.gz ) then
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gunzip OUTCAR.static.gz
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else
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set outcar=OUTCAR
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endif
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endif
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if ( ! -e $outcar ) then
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if ( -e OUTCAR.gz ) then
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gunzip OUTCAR.gz
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else
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echo unable to open OUTCAR.static or OUTCAR
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exit 1
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endif
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endif
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getvalue F < $oszicar | tail -n -1 >! energy
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#getvalue E0 < $oszicar | tail -n -1 >! energy
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if ( -e atomlabel.tmp ) then
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cat atomlabel.tmp | grep -v Va >! atoms_rep.tmp
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# cat atomlabel.tmp | grep -v Vac >! atoms_rep.tmp
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else
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grep TITEL $outcar | sed 's/.*=//g' | awk '{print $2}' | sed 's/_.*//g' >! atoms.tmp
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tail -n +6 $poscar | head -1 | blanktonl >! rep.tmp
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grep -q -e '[a-z]' -e '[A-Z]' rep.tmp
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if ( $status == 0 ) then
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tail -n +7 $poscar | head -1 | blanktonl >! rep.tmp
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endif
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paste atoms.tmp rep.tmp | awk '{for (i=1; i<=$2+0; i++) {print $1;}}' >! atoms_rep.tmp
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rm -f atoms.tmp rep.tmp
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endif
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tail -n +2 $poscar | getlines -jaf '^[DdCc]' | awk '{print $1,$2,$3}' | getlines -jbf '^ *$' | getlines -jbf 'Lattice' >! pos.tmp
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tail -n +2 $poscar | grep -q "^[cC]"
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if ( $status == 1 ) then
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tail -n +2 $poscar | head -4 | awk 'BEGIN {getline; s=$1} {print s*$1,s*$2,s*$3}' >! str_relax.out
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( echo 1 0 0 ; echo 0 1 0 ; echo 0 0 1 ) >> str_relax.out
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else
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( echo 1 0 0 ; echo 0 1 0 ; echo 0 0 1 ) >! str_relax.out
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tail -n +2 $poscar | head -4 | awk 'BEGIN {getline; s=$1} {print s*$1,s*$2,s*$3}' >> str_relax.out
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endif
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paste pos.tmp atoms_rep.tmp >> str_relax.out
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rm -f atoms_rep.tmp pos.tmp
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grep -q "TOTAL-FORCE" $outcar
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if ( $status == 0 ) then
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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
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else
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echo Unable to find force output in $outcar - vasp run probably crashed.
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touch error
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endif
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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
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cat $outcar | getlines -bt "Following reciprocal coordinates:" "Following cartesian coordinates:" | tail -n +2 | awk '{if ($4!="") print $4;}' >! kweights.tmp
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cat $outcar | getlines -jbt "band No." '^$' >! eigen.tmp
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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
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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
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rm -f kweights.tmp eigen.tmp dat.tmp
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cat $outcar | getlines -jbt 'SECOND DERIVATIVES' 'eigenvalues' | sed 's/[0-9]*[XYZ]//g' | grep -v -e '\-\-\-\-' -e '^ *$' >! hessian.out
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