[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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