https://github.com/romerogroup/pyprocar
Tip revision: 889ee130f1608d3233ca2076504c03c8d77c3c75 authored by Uthpala Herath on 05 March 2020, 22:43:35 UTC
Fixed Abinit PROCAR formatting issues in PyProcar cat function.
Fixed Abinit PROCAR formatting issues in PyProcar cat function.
Tip revision: 889ee13
scriptKmesh2D.py
import numpy as np
from .splash import welcome
def generate2dkmesh(x1, y1, x2, y2, z, nkx, nky):
"""
This module generates a KPOINTS mesh file for 2D plotting.
"""
welcome()
kx = np.linspace(x1, x2, nkx)
ky = np.linspace(y1, y2, nky)
wf = open("Kgrid.dat", "w")
wf.write("Generated by PyProcar\n")
wf.write("%d\n" % (nkx * nky))
wf.write("Reciprocal\n")
for ikx in kx:
for iky in ky:
wf.write(
" {: >12.7f} {: >12.7f} {: >12.7f} {: >12.7f}\n".format(
ikx, iky, z, 1.0
)
)
wf.close()