[Pw_forum] q-points unit

[Seyed Mojtaba Rezaei Sani]

Pardon me but I can't find any clue about this matter in any of output
files. No where has mentioned with respect to which reciprocal vectors
q-points are.
I wanna make a supercell and need to be sure about.

On Sun, May 22, 2011 at 7:20 PM, Stefano de Gironcoli <degironc at sissa.it>wrote:

>  The only ones that the code knows... those given in the output of scf
> calculation with pw.
>
> stefano
>
>
> On 05/22/2011 03:38 PM, Seyed Mojtaba Rezaei Sani wrote:
>
> Dear Stefano
>
> Thanks, but which one: reciprocal primitive or conventional vectors?
>
>
> On Sun, May 22, 2011 at 4:37 PM, Stefano de Gironcoli <degironc at sissa.it> <degironc at sissa.it>wrote:
>
>
>   if given explicitly they are in Cartesian coordinates in unit of 2pi/a
> If chosen by the ldisp=.true. flag they are given as fractions of
> reciprocal lattice vectors
>
> stefano
> -
> Stefano de Gironcoli - SISSA and DEMOCRITOS
>
>
> On 05/22/2011 01:27 PM, Seyed Mojtaba Rezaei Sani wrote:
>
> Dear all
>
> I have a simple question. All q-points in phonon calculations are with
> respect to reciprocal primitive vectors, aren't they?
>
> Best regards
>
>
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