[Wien] Be doping in hBN

Neeraj Kulhari neerajkulhari041993 at gmail.com
Mon Jul 27 07:53:19 CEST 2020


Namaskar Sir,
Parameters:
a=2.50 b=2.50 and c=15 space group :194 without Spin Orbit coupling
I am doping Be in 2d hBN i.e by creating supercell 3x3x1
After doping Be ,while initialising space group changes from 194 to 63
but everything is running great for rmtkmax=5 ad k points =1000
but when I am increasing value of rmt to 6 or 7 error shows insufficient
memory
what to do in that case??
Also sir what is the significance of flat bands.
Regards
Ms. Neeraj Kulhari
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