[Pw_forum] Input error?

[Pedro Augusto F. P. Moreira]

   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
>     ######################################################
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>
>
>
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-- 
Pedro Moreira

IFGW - Unicamp - Brazil

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