[Pw_forum] Input error?

Pedro Augusto F. P. Moreira pmoreira at ifi.unicamp.br
Wed Jul 18 23:05:13 CEST 2012


  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. 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.

  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
######################################################



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