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