[Pw_forum] On the size of Monkhorst-Pack grid for phonon calculation

Yi Wang wangwy13 at gmail.com
Tue Apr 5 05:09:11 CEST 2016


Dear everyone,

What would be the appropriate value for the size of Monkhorst-Pack grid  
for phonon calculation?(Such as for primitive cell of bcc/fcc metals)
In the published papers, I saw it is usually very detailed on SCF or relax  
parameters but seldom saw on this.
Could you tell me how should we consider the size effect? Is there a  
procedure like how we do on ecut convergence?

Sorry this question is not directly PWscf concerned.

Many thanks for any help.

-- 
Yi Wang
Ph.D candidate at Nanjing University of Science and Technology



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