<div dir="ltr"><div>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.<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, May 12, 2015 at 12:02 AM, Stephen Weitzner <span dir="ltr"><<a href="mailto:weitzner@psu.edu" target="_blank">weitzner@psu.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word"><div>Dear users/developers of Quantum–ESPRESSO,</div><div><br></div><div>I have a question regarding nonlinear core corrected pseudopotentials and the way energies are computed in PWscf. </div><div><br></div><div>What I understand by reading Prof. Dal Corso’s notes (<a href="http://people.sissa.it/~dalcorso/lectures/lecture_pseudo_sb_2009.pdf" target="_blank">http://people.sissa.it/~dalcorso/lectures/lecture_pseudo_sb_2009.pdf</a>) 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? </div><div><br></div><div>Any insight/clarification you could provide would be greatly appreciated.</div><div><br></div><div>Thank you for your time,</div><div><br></div><div>
<div style="color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word">Stephen Weitzner</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word">––<br>PhD Candidate</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word">Department of Materials Science and Engineering</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word">N-334 Millennium Science Complex<br>The Pennsylvania State University</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word">University Park, PA 16802</div>
</div>
<br></div><br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br></div>