[Pw_forum] something strange with my nscf and projwfc calculations
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Fri Jul 18 14:33:34 CEST 2008
Hi,
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> from cdiaghg : error # 1933
> info =/= 0
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Great! Now this message is reported N+1 times.
Please read carefully the mail archive and troublshootings in the UserGuide (page 55: pw.x stops with error in cdiaghg or rdiaghg).
Bests,
Eyvaz.
-------------------------------------------------------------------
Prof. Eyvaz Isaev,
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia,
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden
Condensed Matter Theory Group, Uppsala University, Sweden
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
--- On Fri, 7/18/08, vega lew <vegalew at hotmail.com> wrote:
> From: vega lew <vegalew at hotmail.com>
> Subject: Re: [Pw_forum] something strange with my nscf and projwfc calculations
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Date: Friday, July 18, 2008, 2:23 PM
> Dear sir,
>
> OK, thank your for your reply. And sorry for my
> precipitancy.
> Last mail, Paolo Giannozzi just tell me a link have
> something to do with the warning message.
> But There was nothing about the cholesky decomposition
> problem late reply of him. So I'm worry
> about my expression on that matter. I think he didn't
> note the problem. and I remind him there
> was cholesky decomposition problem. I didn't mean to
> hasten anyone. I'm sorry for the misunderstanding.
>
> Now I searched the acheive. and try to disable the parallel
> of diagonalization using the commad
> mpirun -hostfile ~/hostfile -np 20 pw.x -npools 2 -ndiag 1
> < input >output.
> And there was another error like this,
>
> Band Structure Calculation
> Davidson diagonalization with overlap
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> from cdiaghg : error # 1933
> info =/= 0
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> stopping ...
>
>
> Vega Lew
> PH.D Candidate in Chemical Engineering
>
> State Key Laboratory of Materials-oriented Chemical
> Engineering
> College of Chemistry and Chemical Engineering
> Nanjing University of Technology, 210009, Nanjing, Jiangsu,
> China
>
>
>
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