<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="">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" 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 apple-content-edited="true" class="">
<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="">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; 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="">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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