123 lines
3.3 KiB
Plaintext
123 lines
3.3 KiB
Plaintext
|
#!/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
|