[Pw_forum] Problem with Ni/Ni3Al system
Gabriele Sclauzero
gabriele.sclauzero at epfl.ch
Tue Aug 30 13:46:44 CEST 2011
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 Física - ICEx
> Polo Universitário 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://lists.quantum-espresso.org/pipermail/users/attachments/20110830/aa1ae822/attachment.html>
More information about the users
mailing list