[Pw_forum] Input error?

[Duy Le]

On Wed, Jul 18, 2012 at 5:05 PM, Pedro Augusto F. P. Moreira <
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


>   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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