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 <[email protected]> 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 <[email protected] > <mailto:[email protected]>> 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 > > > _______________________________________________ > Pw_forum mailing list > [email protected] <mailto:[email protected]> > http://pwscf.org/mailman/listinfo/pw_forum > <http://pwscf.org/mailman/listinfo/pw_forum> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum –– 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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