[QE-users] VDD charges and fractional PPs

[Tom Demeyere]

Dear QE community,

Out of curiosity I have been trying to compute Voronoi charges. This requires printing the charge density minus the superposition of atomic densities (plot_num 9 of pp.x).

When using the SSSP 1.3.0 efficiency for Pt the PP has a configuration: 5P 6.0, 5D 9.5, which PWSCF interprets as ’16 valence electrons’.

Anyway, when using critic2, Voronoi charges sum up to the number of Pt atoms divided by 2, instead of zero (this does not happen with other PPs), surely some half electrons are lost somewhere?

Does this mean that deformation charges are out of reach for this PP?

-----------------------------------------
Tom Demeyere MSc
PhD student
Skylaris Research Group
School of Chemistry, University of Southampton

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