[Pw_forum] problem with pp.x: unable to write quantity data

[babaryk at univ.kiev.ua]

Dear Paoli,

Thank you for the response!

The thing is I've specified data for both 'namelist & inputpp' and
'namelist & plot'.
So, my input ought to be processed in a single run.
To identify the place where the routine sticks, I've switched off the
'inputpp' & 'plot' sections
in turn. It showed the problem comes from 'plot' section.

Sincerely,
Artem

> If I remember correctly, you may either extract the charge density and
> plot
> it in a single run, or extract the charge density, save it to file, plot
> it
> later with a separate utility. Apparently you did the latter, so there is
> nothing wrong.
> Paoli
>
> Il 08/ago/2016 12:32 PM, <babaryk at univ.kiev.ua> ha scritto:
>
> Dear all,
>
> I've faced with a problem trying to extract total electron density
> over scf-calculation. While instructions in &inputpp section were read
> correctly and finally I've got a file in an accord with the "filplot'
> instruction, further processing
> was aborted:
>
>      Calling punch_plot, plot_num =   0
>      Writing data to file  bfpocharge
>      Message from routine chdens:
>      namelist plot not found or invalid, exiting
>
> What could be an issue?
>
> Some relevant details to specify the problem:
>
> 1) using QE v5.3.0 64-bit on Win7 - the same problem occurs with mpich2
> and serial version;
> 2) launching a job from arbitrary location or root directory does not
> improve situation - test of troubleshooting on parallel versions from PP
> manual;
> 3) using mixed USPP/PAW basis set have taken from SSSP library (accuracy),
> giving
> negative/imaginary core charge=   -0.000028    0.000000 warning, however,
> the value is small enough to neglect it, I believe;
> 4) the i/o files are attached below for reference purposes.
>
> Thank you considering my case.
>
> Cheers,
> Artem
>
> ----------------------------------------
> Faculty of Chemistry
> Taras Shevchenko National
> University of Kyiv
> Volodymyrska 64/13,
> 01601 Kyiv, Ukraine
> -----------------------------------------
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum