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

[Paolo Giannozzi]

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
-----------------------------------------
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