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K-point mesh for 2D materials
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Joined: Tue Aug 21, 2018 11:24 am
Posts: 12
University: IIT Kanpur
K-point mesh for 2D materials
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.

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

Mon Oct 01, 2018 12:45 pm

Joined: Wed Jan 13, 2016 7:25 pm
Posts: 566
University: Oxford
Re: K-point mesh for 2D materials
Hello,

I guess something like this should work:

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):
print ii,' ',jj, ' 0.0 ',1.0/(N**2)

_________________
Department of Materials
University of Oxford
Oxford OX1 3PH, UK

Wed Oct 03, 2018 4:51 pm

Joined: Tue Aug 21, 2018 11:24 am
Posts: 12
University: IIT Kanpur
Re: K-point mesh for 2D materials

It is really useful. Thank you for your help.

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

Thu Oct 04, 2018 4:20 am
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