[Pw_forum] Re: q not allowed (Katalin Gaal-Nagy)

[cesards at msi.umn.edu]

A common cause for this problem is defining q-points in reciprocal cell
coordinates. q-points must be defined in 2pi/a ccoordinates.

Yours,

Cesar R.S. da Silva


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> Today's Topics:
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>    1. q not allowed (Katalin Gaal-Nagy)
>
> --__--__--
>
> Message: 1
> Date: Sun, 16 Jul 2006 15:25:56 +0200 (CEST)
> From: Katalin Gaal-Nagy <katalin.gaal-nagy at physik.uni-regensburg.de>
> To: pw_forum at pwscf.org
> Subject: [Pw_forum] q not allowed
> Reply-To: pw_forum at pwscf.org
>
> Dear all,
>
> I am presently working on some phonon calculations for silicon in an
> two-atomic orthorhombic cell and I got an error message from the q2r:
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>       from init : error #         1
>       q not allowed
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> I have to admit that I was not working with the "ESPRESSO" for quite a
> while (mayby I overlook something ...), and I just need some hints where
> to start with the search for the error.
>
> Time ago (a long time ago...), I did some phonons on a 4x4x4 grid (at that
> time with the pw.1.2.0) and now I would like to extend this to a 4x4x8
> grid by calculating the "missing" q points for that grid. I succeded to
> receive the dynamical matrices for the missing q points from calculations
> I did on CINECA with the espresso-3.0 version.
>
> The first use of q2r yields an error due to the masses (last two digits
> ...) which I solved already.
>
> Now my questions are:
> 1) Is there anything essential which I could have overlooked?
> 2) Is there a problem due to the use of different versions of ESPRESSO?
>     Maybe some change related to symmetry operations?
>     Or a bug in the "old" version I use for the q2r which is solved now?
> 3) Besides installing the new espresso and looking through q2r.f90, is
>     there anything else which I could do?
>
> Thanks in advance,
> Katalin
>
>
>
>
>
>
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