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

[Giovanni Pizzi]

Dear Matthijs,

if you open the .dyn files, the third line will contain
num_species num_atoms ibrav celldm(1) celldm(2) celldm(3) celldm(4) 
celldm(5) celldm(6)
and as you can see celldm(1) is set to zero. You have to set it to the 
correct value taken from your pw.x output.

The best thing though is that you reinstall a more recent version of QE, 
where this and a few other bugs have been corrected.

Giovanni


On 02/19/2013 05:53 AM, Matthijs Mentink wrote:
> 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 <mailto: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
>     > >
>     > >
>     > > _______________________________________________
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>     >
>     >
>     > --
>     > 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 <tel:%2B41%2021%2069%2031124>
>     > _______________________________________________
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>     > http://pwscf.org/mailman/listinfo/pw_forum
>
>     --
>     Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
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>
>
>
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-- 
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

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