VASP KPOINTS
KPOINTS VASP Wiki
This file defines the KPOINTS for the VASP calculation. For every calculation other than a bulk structure we will use Γ-point (aka 1x1x1) as our KPOINTS. This is file defines discrete points in the reciprocal space used for Brillouin zone sampling for the VASP calculation. Different KPOINTS lead to more accuracy at a higher computational cost. Γ-point is the least computationally intense calculation and that is the preferred KPOINTS for any VASP optimization or phonopy displacement calculation we do because it produces only 1 KPOINT.
Γ-point KPOINTS File
KPOINTS Test
Click through to see different KPOINTS files for a KPOINTS test.
In a KPOINTS test directory, you can run the command head */KPOINTS to see all of the KPOINTS files.
Jeremy has a script /home/jerschro/Scripts/vasp/generate_kpoint_test.sh that will generate and submit a KPOINTS test for you. Below is the help message for the script.
hpc-login-node:/home/jerschro/Scripts/vasp$ bash generate_kpoint_test.sh -h
usage: generate_kpoint_test.sh [-h]
Script that generates kpoint test directories for vasp and submits jobs (if uncommented).
generate_kpoint_test.sh reads orig/ directory in submit directory. Below are files needed in orig/
-POSCAR
-INCAR
-$slurm_file
-POTCAR
defined variables (located in top of file):
start Initial kpoint integer value.
end Last kpont integer value.
jobname Jobname added to slurm_file.
slurm_file Name of slurm_file. Should have JOB_NAME where you want the jobname.
current variables defined in top of file:
$start = 1
$end = 10
$jobname = ex_kpoint_test
$slurm_file = run_vasp.sh
options:
-h, --help show this help message and exit.
Written by Jeremy Schroeder 4-13-2024