[Pw_forum] SCF_for_one_atom

Mofrad, Amir Mehdi (MU-Student) amzf5 at mail.missouri.edu
Thu Feb 25 17:30:24 CET 2016


Thank you Lorenzo, I think that might be the problem since I was trying to run with a lot of number of processors. I will try it.

Best,

Amir M. Mofrad


________________________________________
From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
Sent: Thursday, February 25, 2016 6:58 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] SCF_for_one_atom

Dear Amir,
just run with less CPUs, or if for some reason you need more than 4 CPUs for a
single atom, use the command line option "-ndiag 1" for pw.x

hth

On Tuesday, February 23, 2016 07:17:27 PM Mofrad, Amir Mehdi wrote:
> Dear all,
>
>
> I want to run an scf calculation for one atom of silicon in a box but I get
> the following error:
>
>
> from check_para_diag : error #         2
>      Too few bands for required ndiag
>
>
> Any help would be appreciated.
>
>
> Amir M. Mofrad

--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
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