[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