[Pw_forum] band structure and band gap using hybrid calculations

[MSaqlain]

Dear Paolo

Thanks for your comments


On 08/13/2016 11:40 AM, Paolo Giannozzi wrote:
>
> 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 
> <mailto: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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