[Pw_forum] Wrong frequencies on STO phonons

[Andrea Dal Corso]

What happens if you increase nbnd?

HTH,

Andrea

On Mon, 2012-07-23 at 13:21 -0500, "Alejandro Rébola" wrote:
> Dear Paolo,
> 
> The solution was to use the 5.0 version. I tried many times with the 4.2.1
> (default on NERSC for some reason), and also with the 4.3.2 version,
> obtaining all the time wrong frequencies and wrong dielectric constants. I
> also did the same calculations on a different cluster, where they have the
> 4.3.2 version, same result. I was using exactly the same input files in
> all cases and repeating the whole procedure -recalculating scf step. I
> have no idea what could be the problem. But when I redid everything with
> the 5.0 version instead, I got same results as you did.
> Thank you for your time and help,
> 
> Alejandro
> 
> On Sun, July 22, 2012 1:58 am, Paolo Giannozzi wrote:
> >
> > On Jul 21, 2012, at 12:55 , Alejandro Rébola wrote:
> >
> >> I'm running the very same files on NERSC, using espresso 4.3.2 and
> >> what
> >> I'm getting is:
> >
> > here is what I get (with smaller thresholds, but it makes no
> > difference):
> > http://www.fisica.uniud.it/~giannozz/public/STO.tar.gz
> >
> > P.
> > ---
> > Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> >
> >
> >
> >
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> >
> >
> 
> 
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Andrea Dal Corso                    Tel. 0039-040-3787428
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