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

[Eyvaz Isaev]

Hi,

Sorry interfering in, but it was explained before why
this happens. Let me remind again.

In my opinion, there is two solutions of the problem:

1) use >v3.0 where you can directly put  nq1, nq2, nq3
and everything will go smoothly:
(something like this:)
 &inputph
  tr2_ph=1.0d-14,
  prefix='C8',
  ldisp=.true.,
  nq1=4, nq2=4, nq3=4
  amass(1)=12.01,
  outdir='$TMP_DIR/',
  fildyn='C8.dyn',
 /

In this case you have to supply enough CPU time to
complete dynamical matrix calculations. Otherwise in
some clusters you will lose your temporary files and I
am not sure that an option "recover" will help in this
case. I would be happy if this one is not true. In
fact, I faced this problem.    

2) If you prefer say 2.1 version, again, it was
explained before, and the best way is to generate
q-points via pw.x (kill the job in few seconds and
look at *.scf.out file) and put them into your input
file.
In this case the \Gamma point is calculated separately
and, thus, remove the \Gamma point from the list.

Hope they are helpful.

Bests,
Eyvaz.

--- cesards at msi.umn.edu wrote:

> 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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> >    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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> 
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