[Pw_forum] Problem with Ni/Ni3Al system

elbuesta at icqmail.com elbuesta at icqmail.com
Tue Aug 30 16:06:20 CEST 2011

 "the calculation stopped just in the  beginning."

Considering that in our machines the job has been running fine for 5 hours, I would guess that the problem is the QE installation, in the libraries more specifically. You could try reinstalling QE using Intel MKL libraries.



-----Original Message-----
From: martins <martins at if.uff.br>
To: pw_forum <pw_forum at pwscf.org>
Sent: Tue, Aug 30, 2011 1:12 pm
Subject: [Pw_forum] Problem with Ni/Ni3Al system

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. 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. 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.

Concerning the Fabio's question, 
Concerning the Fabio's question, the calculation stopped just in the  

One more time, thanks!


Adriano de Souza Martins
Professor Adjunto III
Departamento de Física - ICEx
Polo Universitário de Volta Redonda
Universidade Federal Fluminense

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