[Pw_forum] Bader analysis: CRITIC2
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.
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
> > 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
> 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.
> Dr. Alberto Otero de la Roza
> Department of Chemistry,
> University of British Columbia, Okanagan
> Kelowna, British Columbia, Canada V1V 1V7
> Pw_forum mailing list
> Pw_forum at pwscf.org
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