[Pw_forum] error in gamma

ali kazempour kazempoor2000 at yahoo.com
Thu Jun 10 16:20:06 CEST 2010

Dear Paolo
Thank you for reply. I didn't say that when I use 1 node each have 32 cores , I don't have any problem with run of pw1.in and pw2.in wiith nbnd=1024. But once I increase  the number of proccessors to 32 node each have 32 core this error happen.

Best regards

Ali Kazempour

Fritz-Haber-Institut              fax   : ++49-30-8413 4701

der Max-Planck-Gesellschaft

Faradayweg 4-6                    e-mail: kazempou at fhi-berlin.mpg.de

D-14 195 Berlin-Dahlem / German

--- On Thu, 6/10/10, Paolo Giannozzi <giannozz at democritos.it> wrote:

From: Paolo Giannozzi <giannozz at democritos.it>
Subject: Re: [Pw_forum] error in gamma
To: "PWSCF Forum" <pw_forum at pwscf.org>
Date: Thursday, June 10, 2010, 4:44 AM

kazempoor at ph.iut.ac.ir wrote:

>      from  pzpotrf  : error #        47
>       problems computing cholesky decomposition
> This is very strange because when I set nbnd=512
 > the pw1.in and pw2.in run without any problem .

it is not strange. The diagonalization algorithm in PWscf
is expected to work for a number of bands that is much
smaller than the dimension of the basis set. It usually
works great if you calculate occupied bands and a few
unoccupied bands. The more bands you add, the more you
are likely to run into numerical trouble. The error
here occurs in a Scalapack routine (pzpotrf). Finding
out why and how is a highly nontrivial task

Paolo Giannozzi, Democritos and University of Udine, Italy
Pw_forum mailing list
Pw_forum at pwscf.org

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