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
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Faculty of Chemistry
Taras Shevchenko National
University of Kyiv
Volodymyrska 64/13,
01601 Kyiv, Ukraine
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bfpo.pp.in
Description: Binary data
bfpo.pp.out
Description: Binary data
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