[Pw_forum] RE: Pw_forum digest, Vol 1 #1059 - 1 msg

[Katalin Gaal-Nagy]

Good morning!

> 
> It was said to resolve this problem by using the proceeding of kpoints.x.
>

Since the kpoints produced by pw.x and kpoints.x should be equal or at 
least equivalent, I don't think that the problem is there, but I will 
check it this evening.

Thanks for the hint!

Katalin


> >
> >Today's Topics:
> >
> >    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
> >
> >