<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class="">Hi Paolo,</div><div class=""><br class=""></div>Thanks for the clarification. Just wanted to double check with you guys. <div class=""><br class=""></div><div class="">Best,</div><div class="">Stephen</div><div class=""><br class=""></div><div><blockquote type="cite" class=""><div class="">On May 12, 2015, at 1:30 AM, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" class="">p.giannozzi@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class="">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 class=""><br class=""></div>Paolo<br class=""></div><div class="gmail_extra"><br class=""><div class="gmail_quote">On Tue, May 12, 2015 at 12:02 AM, Stephen Weitzner <span dir="ltr" class=""><<a href="mailto:weitzner@psu.edu" target="_blank" class="">weitzner@psu.edu</a>></span> wrote:<br class=""><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word" class=""><div class="">Dear users/developers of Quantum–ESPRESSO,</div><div class=""><br class=""></div><div class="">I have a question regarding nonlinear core corrected pseudopotentials and the way energies are computed in PWscf. </div><div class=""><br class=""></div><div class="">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" class="">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 class=""><br class=""></div><div class="">Any insight/clarification you could provide would be greatly appreciated.</div><div class=""><br class=""></div><div class="">Thank you for your time,</div><div class=""><br class=""></div><div class="">
<div style="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;" class="">Stephen Weitzner</div><div style="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;" class="">––<br class="">PhD Candidate</div><div style="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;" class="">Department of Materials Science and Engineering</div><div style="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;" class="">N-334 Millennium Science Complex<br class="">The Pennsylvania State University</div><div style="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;" class="">University Park, PA 16802</div>
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<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; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">––<br class="">Stephen Weitzner<br class="">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; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">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; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">N-334 Millennium Science Complex<br class="">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; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">University Park, PA 16802</div>
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