[Pw_forum] band structure calculation with hybrid scheme

MSaqlain saqlain at bilkent.edu.tr
Fri Aug 12 11:16:32 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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