<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div><blockquote type="cite" class=""><div class=""><div id="divtagdefaultwrapper" dir="ltr" style="caret-color: rgb(0, 0, 0); font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-size: 12pt; font-family: Calibri, Helvetica, sans-serif;" class=""><pre style="margin-bottom: -1em;" class=""><br class=""></pre><p style="margin-top: 0px; margin-bottom: 0px;" class=""></p><div style="margin-top: 0px; margin-bottom: 0px;" class="">The word "local" makes me concerned that this is a simple sum q/R of the pseudonuclei in the unit cell; in fact I would like the overall crystal potential calculated e.g. with an Ewald sum.</div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""></div><ol style="margin-bottom: 0px; margin-top: 0px;" class=""><li class="">What does the word 'local' mean here?</li></ol></div></div></blockquote><div><br class=""></div>The “local potential” is, uhm, the local component of the ionic pseudopotential (i.e. the sum of all those ionic pseudo potentials). “Local” in the quantum mechanical sense: the component that commutes with the position operator (i.e. it is a multiplicative operator in the coordinate representation). If yhis terminology is unfamiliar to you, I would advise you to browse some standard text in quantum mechanics (the older the better: Messiah's or Schiff's would probably do if you do not dare to open Dirac’s, which you should do once in your life), plus some early references on norm-conserving pseudo potentials, such as Hamann-Schluter-Chiang (<span style="caret-color: rgb(34, 34, 34); color: rgb(34, 34, 34); font-family: "Helvetica Neue", Helvetica, Roboto, Arial, sans-serif; background-color: rgb(255, 255, 255);" class=""><a href="https://doi.org/10.1103/PhysRevLett.43.1494" class="">https://doi.org/10.1103/PhysRevLett.43.1494</a> </span>) or Bachelet-Hamann-Schluter. In any event, the “local ionic PP has a q/r tail at large distances. At shorter distances (i.e. within the ionic core) if is usually regular down to r=0.<br class=""><div><br class=""><blockquote type="cite" class=""></blockquote></div><blockquote type="cite" class=""><div class=""><div id="divtagdefaultwrapper" dir="ltr" style="caret-color: rgb(0, 0, 0); font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-size: 12pt; font-family: Calibri, Helvetica, sans-serif;" class=""><ol style="margin-bottom: 0px; margin-top: 0px;" class="" start="2"><li class="">Will "plot_num = 11" actually give me the crystal electrostatic potential, including the Hartree potential via FFT and ionic potential via Ewald sum?</li></ol></div></div></blockquote><div><br class=""></div>Probably so. Easy to check by yourself in some simple case if are in doubt …</div><div><br class=""></div><div>Hope this helps</div><div>Stefano B</div><br class=""><div class="">
<div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto;"><span style="font-size: 12px;" class="">—</span></div><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto;"><span style="font-size: 12px;" class="">Stefano Baroni - SISSA, Trieste - <a href="http://stefano.baroni.me" class="">http://stefano.baroni.me</a>, stefanobaroni (skype)</span></div><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto;"><span style="font-size: 12px;" class=""><br class=""></span></div><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-variant-caps: normal; orphans: auto; text-align: start; text-indent: 0px; widows: auto;"><span style="font-size: 12px;" class="">There are two ways of doing a theoretical calculation: you should have either a clear physical model in mind, or a rigorous mathematical basis. You have neither. [E. Fermi to F.J. Dyson, as humbly reported by the latter]</span></div></div></div></div></div></div>
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