[Pw_forum] Error with post-processing for CP calculations

[Paolo Giannozzi]

The "true" file name in CP is "outdir"/"prefix"_"ndw", where ndw is a
number specified in input (62 in your case). See
CPV/example/Restart_example/

Paolo

On Sat, Apr 30, 2016 at 6:02 PM, Eduardo Cisternas <
eduardo.cisternas at ufrontera.cl> wrote:

> Dear QE users:
>
> I have performed Car-Parrinello calculations in QE v5.1.1 for thiols over
> Au111
> surface. The first part of control section of the input file is:
>
> +++++++++++++++++++++++++++++++++++++++++
>
> &control
>
>     title = 'd2tiofeno_b0',
>
>     calculation = 'cp',
>
>     disk_io = 'high'
>
>     pseudo_dir = '/home/ecisternas/pseudos'
>
>     restart_mode = 'restart',
>
>     ndr = 61,
>
>     ndw = 62,
>
>     nstep  = 20,
> ...
> +++++++++++++++++++++++++++++++++++++++++
>
> and it was launched from directory:
>
> /home/ecisternas/2015/d2tiofeno_b0
>
> The job were completed satisfactorily in a cluster.
>
> However, when I try to compute the charge density using post-processing
> (pp.x)
> with the input file:
>
> +++++++++++++++++++++++++++++++++++++++++
> &inputpp
>     prefix = 'd2tiofeno_b0'
>     filplot = 'd2tio.charge'
>     outdir = '/home/ecisternas/2015/d2tiofeno_b0/'
>     plot_num = 0,
>  /
>  &plot
>     nfile = 1,
>     filepp(1) = 'd2tio.charge',
>     iflag = 3,
>     output_format = 6,
>     e1(1) = 1.0, e1(2) = 0.0, e1(3) = 0.0,
>     e2(1) = 0.0, e2(2) = 1.0, e2(3) = 0.0,
>     e3(1) = 0.0, e3(2) = 0.0, e3(3) = 1.0,
>     x0(1) = 0.0, x0(2) = 0.0, x0(3) = 0.0,
>     nx = 40, ny=40, nz=40,
>     fileout='d2tio.charge001.dat'
> +++++++++++++++++++++++++++++++++++++++++
>
> I`ve got the error:
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         1
>      from pw_readfile : error #         1
>      error opening xml data file
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> I will thank enormously any help with this problem.
>
> Best regards,
>
> --
>
> *Dr. Eduardo Cisternas*
> Assistant Professor
> Physics Department
> Universidad de La Frontera
>
> *Temuco - CHILE*
> F: +56 - 45 - 232 52 46
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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