[Pw_forum] Questions regarding the K-points for an SCF calculation includes two different crystal structure

Stefano Baroni baroni at sissa.it
Sat Oct 27 10:25:33 CEST 2012

On Oct 24, 2012, at 7:14 PM, Tram Bui wrote:

> Dear Dr. Baroni,
>      I think I got it now. As long as I build a super cell that contain the interfaces, doesn't matter how many crystal structures are there in that super cell, the K-points will be sampled according to that super cell. Is that correct?

yes, as long as you know what you are doing

Stefano Baroni -  http://stefano.baroni.me, stefanobaroni (skype)
on leave of absence from SISSA, Trieste, presently at the Department of Materials, EPF Lausanne (untill March 2013)

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

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