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

[Giovanni Pizzi]

Hi,
there was such a problem in earlier versions but it should have been 
fixed in recent ones. Which version of quantum espresso are you using?

Could you also post the first few lines of your prefix-matdyn1 file, and 
your pw and ph input/output files? For the future it is better to run 
with new versions, but I think it should be possible to fix the problem 
directly in the matdyn files, without rerunning pw and ph.

Best,
Giovanni Pizzi


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

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