[Pw_forum] one error in pw.x when calculating graphene supercell

[Eyvaz Isaev]

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!
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum