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, <[email protected]> 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 [email protected] http://pwscf.org/mailman/listinfo/pw_forum
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