Potgenpbe5.3
- !/bin/bash
- Create a GGA_PAW POTCAR file by concatenation of POTCAR files
- D.K. version 2010-07-08 TGN
- Define local potpaw_GGA pseudopotential repository:
repo="/home/oldhome/nlopez/PPS/pot_for_vasp5.3/PBE"
- Check if older version of POTCAR is present
if [ -f POTCAR ] ; then
mv -f POTCAR old-POTCAR echo " ** Warning: old POTCAR file found and renamed to 'old-POTCAR'."
fi
- Main loop - concatenate the appropriate POTCARs (or archives)
for i in $* do
if test -f $repo/$i/POTCAR ; then cat $repo/$i/POTCAR >> POTCAR elif test -f $repo/$i/POTCAR.Z ; then zcat $repo/$i/POTCAR >> POTCAR elif test -f $repo/$i/POTCAR.gz ; then gunzip -c $repo/$i/POTCAR.gz >> POTCAR else echo " ** Warning: No suitable POTCAR for element '$i' found!! Skipped this element." fi
done