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
