Potgen

go back to Main Page, Group Pages, Núria López and Group, Scripts_for_VASP

Instructions: This script will make automatically a POTCAR file. Put it in your ~/bin/ folder ($ vim ~/bin/potgen) and make it executable ($ chmod +x potgen).

Mind that the repository for pseudopotentials (line 7) will change depending on the functional, :

Recommended name: potgen

#!/bin/bash
# Create a GGA_PAW POTCAR file by concatenation of POTCAR files
# D.K. version 2010-07-08 
# Rev. R.G.    2012-12-12 

# Define local potpaw_GGA pseudopotential repository. Here provided for tekla2:
repo="/home/oldhome/nlopez/PPS/pot_for_vasp5.4/PBE/potpaw_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/PPS/pot_for_vasp5.4/PBE/potpaw_PBE 
   /home/oldhome/nlopez/PPS/pot_for_vasp5.4/PW91/potpaw_PW91
   /home/oldhome/nlopez/PPS/pot_for_vasp5.4/LDA/potpaw_LDA 

In you use more than one set of pseudopotentials, you can generate several versions naming them accordingly, like potgenpbe5.3.

Example of use:

$ potcar.sh C_s H O_s Au Pt

go back to Main Page, Group Pages, Núria López and Group, Scripts_for_VASP