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??
Either use a computer with more memory, or, since 15 Ang is more than
sufficient for such small atoms like B,N or Be), reduce the c-parameter
to eg. 10 Ang.
Also sir what is the significance of flat bands.
Flat bands along Gamma-A (along kz) indicate that there is no
interaction between the planes along the z direction. It proves that
your c parameter is large eneough.
Regards
Ms. Neeraj Kulhari
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