[Pw_forum] Bader analysis: CRITIC2

[Alberto Otero de la Roza]

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