Dear Duy Le and all, my calculation started from scratch as you can see in my input. Due to that, I am confused by this error.
Does anyone have other guess? Pedro ____________________ IFGW - Unicamp - Brazil Em 18-07-2012 18:29, Duy Le escreveu: > > > On Wed, Jul 18, 2012 at 5:05 PM, Pedro Augusto F. P. Moreira > <pmoreira at ifi.unicamp.br <mailto:pmoreira at ifi.unicamp.br>> wrote: > > Dear all, > > I am trying to pw.x, but the following error happens: > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > task # 0 > from diropn : error # 10 > error opening /home/pedro/Documentos/espresso-5.0/exec/h2o.wfc1 > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > I imagine that the pw.x should open the wcf1 file. > > It does not need to open any file since you start your calculation > from scratch > > Am I rigth? Can > anyone say why this error is happening? I managed to run the same > simulation, but with an isolated molecule. My input follows below. > > > Delete outdir or change prefix will help. > ---------------------------------------------------- > Duy Le > Postdoctoral Associate > Department of Physics > University of Central Florida. > Website: http://www.physics.ucf.edu/~dle > <http://www.physics.ucf.edu/%7Edle> > > Thanks, > > Pedro > > -- > Pedro Moreira > > IFGW - Unicamp - Brazil > > ######################################################### > &control > calculation='relax', > restart_mode='from_scratch', > pseudo_dir='/home/pedro/Documentos/espresso-5.0/pseudo', > outdir='/home/pedro/Documentos/espresso-5.0/exec', > prefix='h2o', > tprnfor = .true., > nstep = 1, > / > &system > ibrav = 0, > nat = 1080, ntyp = 2, > ecutwfc = 70.0, ecutrho = 850.0, > / > &electrons > electron_maxstep = 500, > / > &ions > / > ATOMIC_SPECIES > H 1.00790 H.blyp-van_ak.UPF > O 15.9994 O.blyp-van_ak.UPF > CELL_PARAMETERS angstrom > 22.15 0.000 0.000 > 0.000 23.02 0.000 > 0.000 0.000 21.55 > K_POINTS crystal > 1 > 0.00000000 0.00000000 0.00000000 1.000000e+00 > ATOMIC_POSITIONS angstrom > > 1080 atoms > ###################################################### > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Pedro Moreira IFGW - Unicamp - Brazil -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120718/04d20ad7/attachment.htm
