[Pw_forum] postprocess pp require wfc_collect although that was set

Davide Tiana d.tiana at bath.ac.uk
Tue Oct 15 13:26:46 CEST 2013


hello,
I've got a very weird problem. I optimised some structure and I would  
like to plot now the frontier orbitals.
When I try to run pp it complains cause:

   
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      Error in routine postproc (1):
      pw.x run with a different number of procs/pools. Use wf_collect=.true.
   
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

but

[davide at wmd-master lda]$ head opta.in
  &control
     calculation='vc-relax',
     title='up-down',
     disk_io='low',
     wf_collect=.true.
     prefix='up-down'
     etot_conv_thr=5.0d-4,
     forc_conv_thr=5.0d-3,
  /


so I am a bit lost now :-S

any suggestion?

Thanks you,
Davide






More information about the users mailing list