Potgen

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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.

For newcomers: Most elements have more than one pseudopotential available. Besides the default one, there are hard and soft versions; other ones include s or p core electrons; for cations the selection may depend on the valence. The pseudopotential also depend on the density functional you chose. The right pseudopotentials should be selected at the very beginning of each project.

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/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/PBE 
   /home/oldhome/nlopez/PPS/PW91
   /home/oldhome/nlopez/PPS/PW91USPP
   /home/oldhome/nlopez/PPS/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

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