potcar.sh

potcar.sh¶

The potcar.py file can be used to generate kpoints for all possible types of calculations that we do in the Marom group. To use it, copy the code block below and put it in ~/bin/potcar.py then run:

chmod +x ~/bin/potcar.py

Additionally, you will need to add the path to your potpaw_PBE file which holds the VASP pseudopotential information.

#!/bin/bash    
# Create a GGA_PAW POTCAR file by concatenation of POTCAR files   
# Define local potpaw_GGA pseudopotential repository:
# For example, mine looks like this:
# repo='/global/homes/d/ddardzin/pseudopotential/potpaw_PBE'
# Note that the trailing slash is not included, make sure yours doesn't end in /
repo="<PATH TO potpaw_PBE FOLDER>"

# 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

Last update : 24 janvier 2023
Created : 20 janvier 2023