[Pw_forum] SOC calculation/s for Topological Insulator.
m786g at live.co.uk
Thu May 19 14:30:47 CEST 2016
I am a research scholar at dept. of Physics, University of Mumbai. I am currently interested to work on the Topological insulator materials and for the same I require to perform DFT calculations with spin orbital coupling (SOC). only thing I found in the pw.x manual was of including the terms noncolin= .true.
to be added to the &SYSTEM name list, for the calculation with SOC
My query is that I should be running the SCF (or relax / vc-relax) Calculations with above term included and than proceed with the calcuation of of band structure with the parameter:calcultion = 'bands',
Regards,Ghadiyali Mohammed Kader,Research Scholar,Dept. of Physics,University of Mumbai.
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