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

Stephen Weitzner weitzner at psu.edu
Tue May 12 00:02:16 CEST 2015

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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