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

[庞瑞(PANG Rui)]

Dear Tao

 You can see at the beginning of the outputfile. For example, if you set a automic generated 4*4*1 kpoints samping, but  sometimes you may see 10 (or other number < 16) kpoints with different weights there, that means the code uses symmetry to reduce the sampling, sometimes you can see 16 kpoints with the same weights, that means no symmetry is used. You may try it yourself to confirm how to use nosym.

Sincerely

Pang Rui
 
 




------------------


庞瑞(PANG Rui)



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

No.1088,Xueyuan Road, Shenzhen,Guangdong







 
 
 
------------------ Original ------------------
From:  "linglingtao2014 at gmail.com"<linglingtao2014 at gmail.com>;
Date:  Wed, Aug 26, 2015 07:48 PM
To:  "pw_forum"<pw_forum at pwscf.org>; 

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

 
Dear Pang,
Thanks for your reply.  The official example07 and example11 show how to perform scf or band calculations by including soc, where the nosym 
was not set and the default value is nosym=false. In my experience, it is also recommended to switch off the symmetry when soc is included. 
Therefore I am not sure how to set nosym in PWSCF. Thanks for your good suggestions again.

 Lingling Tao Department of Physics, The University of Hong Kong
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150827/59eca8bd/attachment.html>