Energy Cutoff Convergence
From EVOCD
< Back to Energy Volume Curves
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
