[Pw_forum] How to set nosym for a spin-orbit calculation

[庞瑞(PANG Rui)]

Dear Tao

In my experience, setting nosym=.ture. is safer if you are interested in magnetic issues, even in many case, as SOC and noncollinear included, the symmetry of the system will be destroyed so that the code does not use symmetry actually.

Sincerely

 

Pang Rui
 
 




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庞瑞(PANG Rui)



South University of Science and Technology of China/Department of Physics

No.1088,Xueyuan Road, Shenzhen,Guangdong







 
 
 
------------------ Original ------------------
From:  "Lingling Tao"<linglingtao2014 at gmail.com>;
Date:  Wed, Aug 26, 2015 03:00 PM
To:  "pw_forum"<pw_forum at pwscf.org>; 

Subject:  [Pw_forum] How to set nosym for a spin-orbit calculation

 
Dear all,
It is well known that noncolin=.true. and lspinorb=.true are relevant for a spin-orbit calculation in PWSCF. 
I wonder how to set the nosym in soc calculation for PWSCF. Is it necessary to set nosym=.ture. in scf or nscf 
calculation when soc is included?
I appreciate any reply or comment. Thanks in advance! 

Lingling Tao
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Post-doctoral Fellow
Department of Physics, The University of Hong Kong
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