atat-mirror/glue/vasp/doberryvasp

29 lines
752 B
Tcsh
Executable File

#!/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