[Pw_forum] Bader analysis: CRITIC2

Ankit Jain ankitjain.me.iitk at gmail.com
Wed Jul 26 22:09:17 CEST 2017

Thank You Dr. Alberto for clarifying my doubts and for the suggestion on
using pp.x with plot_num=21.

I am currently US PP and I guess as such my best option is to follow this
convoluted procedure. I will follow your suggestions and will try to do the
analysis with critic2.

Thanks again for your time and response.

Thank You,
Ankit Jain
Postdoctoral Researcher,
Stanford University

On Wed, Jul 26, 2017 at 12:32 AM, Alberto Otero de la Roza <
aoterodelaroza at gmail.com> wrote:

> 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
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