Il giorno 30/ago/2011, alle ore 13.12, <martins at if.uff.br> <martins at if.uff.br> ha scritto:
> Dear Gabriele and Fabio, > > thanks for your replies! With relation to the Gabriele's concerns: > > i) I use gfortran compiler under linux (Debian). The linear algebra > packages are the standart for the distribution. Do you mean those included in the QE distribution or those coming with the Debian distribution? I would bet the the first are more reliable. > I use too the MPICH to > run the paralel jobs. > > ii) With relation to the ecutrho variable, really I did not to improve > its value. What do you mean with "improve"? You should check convergence of the calculation also w.r.t. ecutrho when using USPPs. > On the other hand, as Fabio told, the same input file > runned in the Fabio's and Eugenio's machines. Moreover, I did some > calculations (in paralel) to another supercells and they were fine. Did you check your atomic structure carefully (e.g. by using Xcrysden)? > > Concerning the Fabio's question, the calculation stopped just in the > beginning. Then it's likely to be due to either a library problem or a wrong atomic structure (e.g. almost overlapping atoms), in my opinion. HTH GS > > One more time, thanks! > > Adriano > > ------------------------------------ > Adriano de Souza Martins > Professor Adjunto III > Departamento de F?sica - ICEx > Polo Universit?rio de Volta Redonda > Universidade Federal Fluminense > ------------------------------------ > > ---------------------------------------------------------------- > This message was sent using IMP, the Internet Messaging Program. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110830/aa1ae822/attachment-0001.htm