Potgen: Difference between revisions

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Line 27: Line 27:
   fi
   fi
  done
  done
Change the line 6 with the path where you have the pseudopotentials. In tekla:
'''Pseudopotentials Location''': /home/oldhome/nlopez/potpaw_GGA
                            /home/oldhome/nlopez/potpaw_PBE


Example:  
Example:  
  ./potcar.sh C_s H O_s Au Pt
  ./potcar.sh C_s H O_s Au Pt

Revision as of 19:04, 12 December 2012

This script will help you to make automatically a POTCAR file.

#!/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="/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

Change the line 6 with the path where you have the pseudopotentials. In tekla:

Pseudopotentials Location: /home/oldhome/nlopez/potpaw_GGA
                           /home/oldhome/nlopez/potpaw_PBE

Example:

./potcar.sh C_s H O_s Au Pt