[Pw_forum] Re: Pw_forum digest, Vol 1 #741 - 4 msgs

[Eyvaz Isaev]

Hi again,

I looked at more carefully  your input file and found
an error. 
 You specify ntyp=2, assuming that you have 2
different W atoms. But this is inconsistent with
ATOMIC_SPECIES
where you show just one atomic type and PsP.

So, you should either set up ntyp=1 or specify the
second W atom.

Bests,
Eyvaz.

--- Diego Moreno <diegovmorenor at gmail.com> wrote:

> Hi Eyvaz,
> thanks, for you response.
> 
> and, yes scf and phonon gamma calculation
> 
> 
> 
> Hi,
> > 
> > Did you start your phonon calculation after
> scf-step?
> > 
> > Bests,
> > Eyvaz.
> > 
> > --- Diego Moreno <diegovmorenor at gmail.com> wrote:
> > 
> > > Dear espresso users:
> > > I compiled espresso v2.1.4 with ifc 8.0 and
> mkl721
> > > and all examples is
> > > "done", During my phonons calculations for
> tungsten
> > > bcc crash with message:
> > > en bash
> > > q=0.00,1.00,0.00...forrtl: severe (24):
> end-of-file
> > > during read, unit -5,
> > > file Internal List-Directed Read
> > > Image PC Routine Line Source
> > > pw.x 08572B88 Unknown Unknown Unknown
> > > pw.x 085723EC Unknown Unknown Unknown
> >
> 


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