[Pw_forum] query on k-points with MP

Stefano Baroni baroni at sissa.it
Tue Jan 10 07:52:20 CET 2012


> -----原始邮件----- 
> From: Ajit Vallabhaneni
> Sent: Tuesday, January 10, 2012 7:38 AM
> To: PWSCF Forum
> Subject: [Pw_forum] query on k-points with MP
> 
> Dear users,
> 
>           I am doing some scf calculations with K-points specified by the 
> Monkhorst-Pack grid scheme. In the output file,  only the k-points in the 
> IBZ are shown. Is there any way i can see all the K-points in the entire BZ? 
> I just want to make sure certain K points are included.

They are not. Only points in the IBZ are actually used, and the sums of the IBZ are then symmetrized with respect to the point group of the system.

On Jan 10, 2012, at 5:33 AM, Peter Wang wrote:

> You can give k-points in input file explicitly, that is, you write them one 
> by one. I think this may work.

It will. If you want just to make sure that the code work as you expect (it does, if your expectations are correct), you may want to compare the results produced by k-pt sampling in the IBZ, with those produced by feeding the computer with k-pts over the entire BZ, as Peter Wang suggest ...

SB
 

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120110/85bdef2d/attachment.html>


More information about the users mailing list