[Pw_forum] Wrong frequencies on STO phonons

["Alejandro Rébola"]

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
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>