[Wien] Be doping in hBN

 

Neeraj Kulhari Sun, 26 Jul 2020 22:54:11 -0700

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 

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20332.html