Dear Prof. Blaha,
Thank you very much for your reply!
This is very helpful.
Let me focus on my current approach, without considering PE or BSE, so
I can better explain what I am doing.
1. I create an excited state distribution (single particle picture)
by removing some electrons from valence
18.09.2020 13:07, Ramsewak Kashyap wrote:
---Initial structure
9.672941 9.768561 10.009879 90.00 99.18 90.00
ATOM -1: X=0.2764 Y=0.4598 Z=0.7074
---After accepting "Use struct-file generated by sgroup?"
10.009879
Dear sir,
Thank you for providing the previous mail links having nice explanations. I
have found that the Fortran script "findMINcboa" for calculation of c/a
ratio has typographical error where volume is typed as ai*ai*ci instead of
ai*bi*ci.
I have another query: For Monoclinic structure I am
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