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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
