Potgen

1. !/bin/bash
2. Create a GGA_PAW POTCAR file by concatenation of POTCAR files
3. D.K. version 2010-07-08 TGN
4. Rev. Rodrigo 2012-12-12 TGN

# Define local potpaw_GGA pseudopotential repository:
repo="/media/RGARGIA-WAREHOUSE/pseudopotentials/PP5_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