[Pw_forum] Bader analysis: CRITIC2

[Ankit Jain]

Dear all,

I have been trying to calculate the bader charges using the approach
suggested at:
http://qe-forge.org/pipermail/pw_forum/2017-May/112779.html

but I am stuck with few questions and is wondering if someone could help me
this.

The steps I am following are as follow:
1. Do pw.x scf run
2. Do pp.x run with plot_num=0 to get electron (pseudo-)charge density and
save in file rho_without_core.cube
3. do critic2 run with:

crystal rho_without_core.cube
load rho_without_core.cube core id rho
zpsp Cl 7 C 4 H 1
rid file rho_with_core.cube field rho

crystal rho_with_core.cube
load rho_with_core.cube id rhoval
integrable rhoval
yt

My questions are:
1. If I am extracting the right charge density from QE using pp.x in step
2? I am extracting electron (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? Also I need to specify
total_density (rho_with_core.cube in above case) as the argument to
integrable?

Thank You,

Ankit Jain
Stanford University.
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