[Pw_forum] band structure and band gap using hybrid calculations

[Paolo Giannozzi]

The first two questions have been asked and answered over and over again,
even recently. Some explanations can be found in file
PW/EXX_example/README. Noncollinear magnetization is implemented with
hybrid functional. I don't know about spin-orbit, though.
Paolo

Il 13/ago/2016 12:56 AM, "MSaqlain" <saqlain at bilkent.edu.tr> ha scritto:

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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