Energy Cutoff Convergence

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Purpose

This script will vary the value of ENCUT (energy cutoff) over a defined range in the same way the previous scripts did.

Implementation

  • Copy the source code and save it to a directory along with other VASP inputs.
  • This script cycles over a range of values for the ENCUT parameter. This range is controlled by the following line:
     for a in `seq 300 10 400`
    This particular loop structure starts 'a' at 300 and increments by 10 until a value of 400 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.

Source Code

#!/bin/sh
for a in `seq 300 10 400`
do

cat >INCAR<< !
ISMEAR = -5
ENCUT = $a
ENDIFF = 1e-6
!

./<name of run script>

echo $a >> ENCUT_summary
cat SUMMARY >> ENCUT_summary

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

done
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