[Pw_forum] problem with the pdos calculation
Cao TF
tfcao at theory.issp.ac.cn
Tue May 31 16:24:36 CEST 2011
Dear Q.E users
I want to do pdos calculation of graphene with one hydrogen absorbed on it . And the calculation run for a short time before it stopped,with the error massage as follows:
Program PROJWFC v.4.2.1 starts on 30May2011 at 20:21:10
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please acknowledge
Gaussian broadening (read from input): ngauss,degauss= 0 0.010000
Calling projwave ....
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from davcio : error # 10
error while reading from file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
"pdos.out" 25L, 1009C 1,0-1 全部
And I have done the scf and nscf calculation before the pdos calculation .My input information for pdos as follow:
&inputpp
prefix = 'graphene' ,
outdir = './tmp' ,
ngauss = 0 ,
degauss =0.005
Emax = 2.0 ,
Emin = -3.0 ,
lsym = .true. ,
filpdos = 'graphene.pdos' ,
filproj = 'graphene.proj' ,
/
What can be the reasons? Any advice will be greatly appreciated .
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110531/71899dcb/attachment.htm
More information about the Pw_forum
mailing list