K-point mesh for 2D materials

[mirshowkat07]

Dear Ponce
I am interested to calculate the charge carrier mobility of 2D system. I have seen your code in the tutorial "Resistivity and mobility with EPW
" to generate a k-point mesh for bulk systems for nscf calculation.
Could you please help me how to generate a k-point mesh for 2D systems using your code.

%%%%%%%%%%%%%%%%%%%%%%%%
import numpy as np
N = 6
for ii in np.arange(0,1.0,1.0/N):
for jj in np.arange(0,1.0,1.0/N):
for kk in np.arange(0,1.0,1.0/N):
print ii,' ',jj, ' ',kk, ' ',1.0/(N**3)
%%%%%%%%%%%%%%%%%%%%%%%%%%%

[sponce]

Hello,

I guess something like this should work:

Code: Select all

import numpy as np
N = 6
for ii in np.arange(0,1.0,1.0/N):
  for jj in np.arange(0,1.0,1.0/N):
    print ii,' ',jj, ' 0.0 ',1.0/(N**2)

[mirshowkat07]

Dear Samuel Ponc

It is really useful. Thank you for your help.





Dr Showkat Mir
Postdoctoral Fellow
Department of Chemical Engineering
IIT Kanpur, India-208016.