NSCF Kpoints

• Generate by Python script

#!/usr/bin/env python3

import numpy as np
f = open("./nscf.txt", "w")

X = 6
Y = 6
Z = 6
print("K_POINTS crystal", file = f)
print(X * Y * Z, file = f)

for ii in np.arange(0,1.0,1.0/X):
    for jj in np.arange(0,1.0,1.0/Y):
        for kk in np.arange(0,1.0,1.0/Z):
            # print('%.10f' %(ii), ' ', '%.10f' %(jj), ' ', '%.10f' %(kk), ' ', '%.10f' %(1.0 / (X * Y * Z)))
            print('%.10f' %(ii), ' ', '%.10f' %(jj), ' ', '%.10f' %(kk), ' ', '%.10f' %(1.0 / (X * Y * Z)), file = f)
f.close()

• Generate by kmesh.pl script, which can be found in wannier90-x.y.z/utility/kmesh.pl

./kmesh.pl 3 3 3 >> nscf.txt