[Pw_forum] one error in pw.x when calculating graphene supercell
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Fri Jul 18 20:49:26 CEST 2008
Hi,
>> dimensions do not match
I suggest you are trying to continue a job. I.e. your script consists of 2 jobs.
This might happen if you use different lattice parameter (or cutoff energy) for the second job.
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, lfhuang at theory.issp.ac.cn <lfhuang at theory.issp.ac.cn> wrote:
> From: lfhuang at theory.issp.ac.cn <lfhuang at theory.issp.ac.cn>
> Subject: [Pw_forum] one error in pw.x when calculating graphene supercell
> To: pw_forum at pwscf.org
> Date: Friday, July 18, 2008, 5:16 AM
> Hellow everyone:
> When I calcute a 6*6*1 supercell of graphene with a
> Hydrogen atom adsorbed
> on it. the key parameters are set below:
> pseudopotentials: C.pz-vbc.UPF H.pz-vbc.UPF
> ecutwfc = 70.0 Ry
> 'mp' 0.02
> kgrid 6*6*1
> nbnd = 240
> conv_thr = 1*d-12
> but at the start of calculation, one error message appears
> in the outputfile,
> and the task was stpped:
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> task # 0
> from read_rho_xml : error # 1
> dimensions do not match
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> Who could tell me where it come from?
> Thanks!
>
>
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