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

[Paolo Giannozzi]

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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> > 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
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-- 
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy