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

lfhuang at theory.issp.ac.cn lfhuang at theory.issp.ac.cn
Fri Jul 18 03:16:43 CEST 2008


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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