Hi Ankit, > 1. If I am extracting the right charge density from QE using pp.x in > step 2? I am extracting electron (pseudo)-charge density
Yes, plot_num=0 is the correct valence pseudo-charge density. > 2. If I am specifying right valence electrons in step 3 with zpsp keyword, > especially for Cl, should it be be 7 or 17? That depends on how many electrons your pseudopotentials represent. 7 for Cl sounds about right unless you are doing pretty hardcore stuff (pun intended). But you shouldn't take my word for it - you can get the ZPSP by summing the number of valence electrons in the first few lines of the UPF file (column "occ"). > Also I need to specify total_density (rho_with_core.cube in above > case) as the argument to integrable? Your second input should be: crystal rho_with_core.cube load rho_with_core.cube id rhoae load rho_without_core.cube id rhoval integrable rhoval yt The point is that you want to integrate rho_without_core (which sums to the correct number of electrons) in the basins of rho_with_core (which has maxima at the nuclear positions). Also, if you are using PAW and a recent version of QE (6.x), you don't need this convoluted process - a more "correct" version of the rho_with_core.cube can be obtained with plot_num = 21. Best, Alberto --- Dr. Alberto Otero de la Roza Department of Chemistry, University of British Columbia, Okanagan Kelowna, British Columbia, Canada V1V 1V7 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
