[Pw_forum] Question regarding how nonlinear core correction PPs are treated in PWscf

[Stephen Weitzner]

Hi Paolo,

Thanks for the clarification. Just wanted to double check with you guys. 

Best,
Stephen

> On May 12, 2015, at 1:30 AM, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
> 
> No. The Hartree potential is a linear function(al) of the charge density. The "unscreening" procedure (that is: subtracting out the Hartree potential generated by the core electrons) done at the end of the pseudopotential generation is sufficient.
> 
> Paolo
> 
> On Tue, May 12, 2015 at 12:02 AM, Stephen Weitzner <weitzner at psu.edu <mailto:weitzner at psu.edu>> wrote:
> Dear users/developers of Quantum–ESPRESSO,
> 
> I have a question regarding nonlinear core corrected pseudopotentials and the way energies are computed in PWscf. 
> 
> What I understand by reading Prof. Dal Corso’s notes (http://people.sissa.it/~dalcorso/lectures/lecture_pseudo_sb_2009.pdf <http://people.sissa.it/~dalcorso/lectures/lecture_pseudo_sb_2009.pdf>) is that the nonlinear core correction determines the local potential by using the total charge density (core + valence) to compute the exchange-correlation potential [V_XC(r)]. However, the local potential [V_loc(r)]  depends also on the Hartree potential [V_H(r)] and is computed as: V_loc(r) = V_eff(r) – V_H(r) – V_XC(r). So my question is, does the nonlinear core correction implemented in PWscf also use the total charge density to compute the Hartree potential? 
> 
> Any insight/clarification you could provide would be greatly appreciated.
> 
> Thank you for your time,
> 
> Stephen Weitzner
> ––
> PhD Candidate
> Department of Materials Science and Engineering
> N-334 Millennium Science Complex
> The Pennsylvania State University
> University Park, PA 16802
> 
> 
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––
Stephen Weitzner
PhD Candidate
Department of Materials Science and Engineering
N-334 Millennium Science Complex
The Pennsylvania State University
University Park, PA 16802

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