[Pw_forum] band structure and band gap using hybrid calculations

MSaqlain saqlain at bilkent.edu.tr
Sat Aug 13 00:56:14 CEST 2016


Dear all. I am asking the question again as I was unable to find reply 
to my previous post.

Can any please me guide me on how to calculate the band structure and 
band gap of a material using hybrid calculations? I have a few 
questions. 1. How do we perform an NSCF calculation in hybrid scheme (as 
far as I know, It is NOT implemented in QE yet) 2. If NSCF is not done 
in hybrid scheme, how do we represent the k-path for band structure and 
how the band structure is evaluated? 3. How do spin-orbit coupling, SOC, 
is exploited and what are prerequisites for doing hybrid calculations 
including SOC? I shall be highly indebted for help. Regards msaqlain 
Bilkent Uni. Ankara

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