What happens if you increase nbnd? HTH,
Andrea On Mon, 2012-07-23 at 13:21 -0500, "Alejandro R?bola" 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 R?bola 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 > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Bonomea 265 Fax. 0039-040-3787249 I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
