[Pw_forum] phonon density of states calculation of a mono-clinic crystal

[Matthijs Mentink]

Thank you for your quick responses.

After noting that I had made an unrelated mistake somewhere, which means
recalculation was inevitable, I have decided to simply define the crystal
as mono-clinic (using ibrav = 12) and to recalculate.

I've included the pwscf input file and two dyn files that resulted in the
error message. The version I'm using is espresso 5.0.0.

Thanks again for your assistance.

Matthias Mentink
PhD candidate
Superconducting magnet group,
Lawrence Berkeley National Laboratory,
Berkeley, CA


On Thu, Feb 14, 2013 at 1:55 AM, Paolo Giannozzi <giannozz at democritos.it>wrote:

> On Thu, 2013-02-14 at 10:35 +0100, Giovanni Pizzi wrote:
>
> > I think it should be possible to fix the problem directly in the
> > matdyn files, without rerunning pw and ph.
>
> for sure it is not needed to re-run the entire calculation,
> but it may be needed to comment out some overzealous check
> from q2r.f90 or related routines
>
> P.
>
> > On 02/14/2013 12:40 AM, Matthijs Mentink wrote:
> >
> > > Dear all,
> > >
> > > I'm trying to calculate the phonon density of states as a function
> > > of energy of a mono-clinic crystal. I use ibrav = 0 and define
> > > lattice vectors using 'CELL_PARAMETERS {bohr]'.
> > >
> > > This allows me to do a self-consistent calculation (pw.x) and phonon
> > > dispersion calculations (ph.x) but I run into trouble when I try to
> > > use q2r.x. This is the error message that I get:
> > >
> > > Error in routine read_file (1):
> > >      wrong celldm
> > >
>
> > >
> > > In the pwscf input file I don't define celldm, because I use ibrav =
> > > 0, but q2r seems to have a problem with that.
> > >
> > > Is there any way to fix this? Would it work if I start from scratch
> > > (not a very appealing option) and use ibrav = 12?
> > >
> > > thanks in advance,
> > >
> > > Matthias Mentink
> > > PhD candidate
> > > Superconducting magnet group,
> > > Lawrence Berkeley National Laboratory,
> > > Berkeley, CA
> > >
> > >
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> > --
> > Giovanni Pizzi
> > Post-doctoral Research Scientist
> > EPFL STI IMX THEOS
> > MXC 340 (Bâtiment MXC)
> > Station 12
> > CH-1015 Lausanne (Switzerland)
> > Phone: +41 21 69 31124
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
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