EPW Forum

Posted: **Mon Oct 01, 2018 12:45 pm**

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)
%%%%%%%%%%%%%%%%%%%%%%%%%%%

Posted: **Wed Oct 03, 2018 4:51 pm**

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)

Posted: **Thu Oct 04, 2018 4:20 am**

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.

EPW Forum

K-point mesh for 2D materials

K-point mesh for 2D materials

Re: K-point mesh for 2D materials

Re: K-point mesh for 2D materials