[Pw_forum] on pbe-rrkjus potentials
degironc at sissa.it
Mon Apr 3 14:53:39 CEST 2006
BZ sampling is strongly dependent on the band-structure of the system
and not directly related to the pseudopotential used.
An insulator usually requires a modest number of k-points while metals
instead require dense grids.
sir_puding at tut.by wrote:
>Can anyone tell me how many k-points i should use with
>pbe-rrkjus pseudopotentials (downloaded from pwscf.org) to get
>reliable results for GS.
>I looked into PDF which comes with potential for carbon -- it was
>tested for 4x4x4 k-mesh on diamond. Does it means that such k-points division
>would be sufficient to calculate "polluted" diamond, say, with nitrogen
>Please avoid sending me Word or PowerPoint attachments.
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