[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.



> One more time, thanks!
> Adriano
> ------------------------------------
> Adriano de Souza Martins
> Professor Adjunto III
> Departamento de Física - ICEx
> Polo Universitário de Volta Redonda
> Universidade Federal Fluminense
> ------------------------------------
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

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