[Wien] supercell

Saba Sabeti raskolnikof6028 at yahoo.com
Fri Feb 17 19:54:38 CET 2012


 
Dear all,
Thanks to Mr Fecher for his attention
to my previous question, which was solved just after posing the
question.
Now, I'm going to ask you all some
other questions and I would be so thankful if you help me to solve
them:


1. How many k-points are needed for a supercell calculation like AxB1-xCD when x=1/4-3/4, and while I use 5000 k-points for ACD and BCD?

2. Can I do LSDA+so calculations like ACD(a half-heusler) case,I mean:

initialize+run scf

save case_nrel

initso

run scf+so
3.And a calculation similar to which has come in userguide for Becke-Johnson?
best regards
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