[QE-users] questions related to QE-GIPAW

[Davide Ceresoli]

Dear Sergei,
     the simplest way to include relativistic effects is ZORA. I'm working
on it because it requires minor changes to the code. This is different
from Pauli-SOC with spinor wavefunctions, but results are close.

You can use full symmetry and ibrav/=0 except for hexagonal/trigonal
crystal. In that case better to use ibrav=0 and do not set a or b
lattice vector parallel to the cartesian axis.

Best wishes,
     Davide


On 5/20/21 9:13 PM, Sergei Butorin wrote:
> I wonder if someone can answer a couple of questions related to QE-GIPAW:
> 
> -Have any of methods discussed at QE-developer workshops to take into account 
> SOC been ever implemented in QE-GIPAW?
> 
> -Is it always better to use ibrav=0 and nosym=.true. rather than to try to 
> specify symmetry in terms of ibrav?
> 
> Best regards,
> 
> Dr. Sergei Butorin
> 
> Uppsala University
> 
> Sweden
> 
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-- 
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   Davide Ceresoli
   CNR - Istituto di Scienze e Tecnologie Chimiche (SCITEC)
   c/o University of Milan, via Golgi 19, 20133 Milan, Italy
   Email: davide.ceresoli at cnr.it
   Phone: +39-02-50314276, +39-347-1001570 (mobile)
   Skype: dceresoli
   Website: http://sites.google.com/site/dceresoli/
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