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 > >
