[Pw_forum] band structure calculations with hybrid functional
MSaqlain
saqlain at bilkent.edu.tr
Fri Aug 12 01:07:15 CEST 2016
Dear all.
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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