[Pw_forum] Error with post-processing for CP calculations

[Eduardo Cisternas]

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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