[Pw_forum] problem with pp.x: unable to write quantity data
babaryk at univ.kiev.ua
babaryk at univ.kiev.ua
Mon Aug 8 12:31:16 CEST 2016
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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