kpt_check.py
kpt_check.py can check a k-point mesh with a given kppvol.
This script supports POSCAR, CONTCAR, and init_struc_data.pkl.
pymatgen library is required.
After generating initial structures, you can try to see how much the value of kppvol should be.
Usage
python3 kpt_check.py -h
or if you put the script in your PATH, you can omit python3
kpt_check.py -h
usage: kpt_check.py [-h] [-w] [-n NSTRUC] infile kppvol
positional arguments:
infile input file: POSCAR, CONTCAR, or init_struc_data.pkl
kppvol kppvol
options:
-h, --help show this help message and exit
-w, --write write KPOINTS
-n NSTRUC, --nstruc NSTRUC
number of structure to check
Example
POSCAR with a given kppvol
kpt_check.py POSCAR 100
a = 10.689217
b = 10.689217
c = 10.730846
Lattice vector
10.689217 0.000000 0.000000
0.000000 10.689217 0.000000
0.000000 0.000000 10.730846
kppvol: 100
k-points: [2, 2, 2]
Write KPOINTS file
You can generate a KPOINTS file using -w option.
kpt_check.py -w POSCAR 100
$ cat KPOINTS
pymatgen 4.7.6+ generated KPOINTS with grid density = 607 / atom
0
Monkhorst
2 2 2
Check k-point meshes for init_struc_data.pkl
In checking k-point meshes for init_struc_data.pkl, first five structures are automatically checked in the default setting.
You can change the number of structures using -n option.
kpt_check.py -n 3 init_struc_data.pkl 100
# ---------- 0th structure
a = 8.0343076893
b = 8.03430768936
c = 9.1723323373
Lattice vector
8.034308 0.000000 0.000000
-4.017154 6.957915 0.000000
0.000000 0.000000 9.172332
kppvol: 100
k-points: [3, 3, 3]
# ---------- 1th structure
a = 9.8451944096
b = 9.84519440959
c = 6.8764313585
Lattice vector
9.845194 0.000000 0.000000
-4.922597 8.526188 0.000000
0.000000 0.000000 6.876431
kppvol: 100
k-points: [3, 3, 4]
# ---------- 2th structure
a = 7.5760383679
b = 7.57603836797
c = 6.6507478296
Lattice vector
7.576038 0.000000 0.000000
-3.788019 6.561042 0.000000
0.000000 0.000000 6.650748
kppvol: 100
k-points: [4, 4, 4]