[Pw_forum] Smearing Problem

[庞瑞(PANG Rui)]

Dear Elham

I think usually, for gaussian smearing, 0.2eV is enough for relaxation and 0.05-0.01 eV is good for DOS and magnetic properties. You can always get a good results by setting enough narrow gaussian smearing.

 

Sincerely
 




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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:  "Elham"<e.chemistry83 at gmail.com>;
Date:  Wed, Jul 8, 2015 04:28 PM
To:  "pw_forum"<pw_forum at pwscf.org>; 

Subject:  Re: [Pw_forum] Smearing Problem

 
Hi Dear experts pwscf

I have  questions about this topic.


Prof. Nicola two solution suggested. For every solution for every calculation must be relaxed or scf calculation?


This is so long calculation for big system for determine best smearing.


another Question about (-TS) is must be zero?


Which of them is Best smearing tag for calculation (Gaussian or mv or mp or fd)?


Thanks so much


Elham
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