GSFE Curve Generation Script

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Purpose

This BASH script will generate run Code: VASP while the shearing the FCC cell generated by a python script.

Implementation

• The shearing displacement is governed by this line

  for a in `seq -w 0.0 0.05 1.0`

  Edit the sequence to edit the shearing.
• Alter this line

  ./<name>.py 4.05 1 4 1 $a p

  with an appropriate POSCAR genertion file name, lattice constant, periodicity, and output format.
• The formatting for this line is:

  <name>.py <a> <nx> <ny> <nz> <t> <p/d>

  where the arguments are:

        Usage: fcc_111_gsfe_curve.py a nx ny nz t p/d        
               a  - equilibrium lattice parameter
               nx,ny,nz - periodicity in x,y and z
               t - displacement of top block of atoms
               p/d - output filetype p(POSCAR)/d(LAMMPS datafile)
        Example: fcc_111_gsfe_curve.py 4.05 1 4 1 0.1 p

Source Code

#!/bin/sh

rm EvsA 
nproc=$1
totT=0

for a in `seq -w 0.0 0.05 1.0`
do
echo "a= $a"

./<name>.py 4.05 1 4 1 $a p
mpiexec -np $nproc ./job.sh

E=`tail -n1 OSZICAR | awk '{ print $5}'`

echo $a $E >> EvsA

cleanvaspfiles;rm C* W*

done