[Pw_forum] STM images after CP calculation in QE v.6.0

[Eduardo Cisternas]

Dear QE users:

When I run pp.x I get the error

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
error opening d2tiofeno_f_74.wc1
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

and not ..._72.wc1 as I stated in my question.

Sorry for this mistake.

Cheers,

Eduardo Cisternas



2017-01-04 18:52 GMT-03:00 Eduardo Cisternas <eduardo.cisternas at ufrontera.cl
>:

> Dear QE community:
>
> After suceesfull Car-Parrinello calculations in QE v.6.0 for thiols/Au111
> surface I wanted to obtain STM images for this system.
>
> My input was
>
> +++++++++++++++++++++++++++++++++++++++++
>
> &control
>
>     title = 'd2tiofeno_f',
>
>     calculation = 'cp',
>
>     disk_io = 'high',
>
>     wf_collect = .TRUE.,
>
>     pseudo_dir = '/home/ecisternas/pseudos'
>
>     restart_mode = 'restart',
>
>     ndr = 73,
>
>     ndw = 74,
>
>     nstep  = 10,
> ...
> +++++++++++++++++++++++++++++++++++++++++
>
> and was completed satisfactorily in a cluster.
>
> However, the first thing I see is that I don´t get the .wfc files
> and of course when I try to run pp.x
>
> I get the error:
>
> ...
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> error opening d2tiofeno_f_72.wc1
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> stopping ..
>
>
>
> I suspect that this could be a bug in the new version, because
> I followed the same procedure using QE v5.1.1 and it worked
> without problems,
>
> I will thank enormously any help with this issue.
>
> Best regards,
>
> --
>
> *Dr. Eduardo Cisternas Jara*
> Assistant Professor
> Universidad de La Frontera
>
> *Temuco - CHILE*
> F: +56 - 45 - 232 52 46
>
>

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