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" <[email protected]
<mailto:[email protected]>> 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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