K-Point Variation

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Purpose

The purpose of this script is to run VASP for a range of K-Point meshes for determining K-Point convergence.

Implementation

• This script will generate a range of KPOINTS input files.
• This script cycles over a range of values for the lattice parameter. This range is controlled by the following line:

   for a in `seq 3 1 15`

  This particular loop structure starts 'a' at 3 and increments by 1 until a value of 15 is reached.
  • To change the range, modify either the bounds or the increment value.
  • Change the "name of the run script" to the name of the FCC BASH script.
• Place this script in the VASP directory, give it a name (no file extension) and call it from the PBS script.

#!/bin/sh
for a in `seq 3 1 15`
do

cat >KPOINTS<< !
Automatic mesh
0
Monkhorst-pack
$a $a $a
0 0 0
!

./<name of run script>

echo $a x $a x $a >> kpt_summary
cat SUMMARY >> kpt_summary

t=`grep time SUMMARY|awk '{print $6}'`
echo $a $t >> cpu_time

done

For more information on KPOINT notation and setting up the KPOINTS, follow the links to this VASP tutorial and this VASP open source site.