<div dir="auto">It works. But the hartree potential should be careful. Hartree potential does not include the external part.</div><div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Guozhen Zhang <<a href="mailto:histhinking@gmail.com">histhinking@gmail.com</a>>于2025年4月10日 周四20:54写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)">Hi Xuan,<div><br></div><div>Does &EXTERNAL_POTENTIAL work in an AIMD simulation? </div><div><br></div><div>Best,</div><div><br></div><div>Guozhen</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, December 24, 2024 at 6:04:56 PM UTC+8 xuan Garrett wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)"><div dir="ltr">Dear cp2k,<div><br></div><div>Have a fine Day!</div><div><br></div><div><span style="box-sizing:border-box;outline:currentcolor;font-family:Roboto,arial,sans-serif;font-size:12px;color:rgb(21,21,21)">Here, I come to attempt to understand whether the current standard CP2K code can support the simulation of constant potential with electric effect like in this article: </span><span style="box-sizing:border-box;outline:currentcolor;font-family:Roboto,arial,sans-serif;font-size:12px;color:rgb(21,21,21)"><i style="box-sizing:border-box;outline:currentcolor;padding-right:0.3125rem;font-family:Roboto,arial,sans-serif">J. Phys. Chem. C</i></span><span style="font-family:Roboto,arial,sans-serif;font-size:12px;color:rgb(21,21,21)"> </span><span style="box-sizing:border-box;outline:currentcolor;font-family:Roboto,arial,sans-serif;font-size:12px;color:rgb(21,21,21)"><span style="box-sizing:border-box;outline:currentcolor;font-family:Roboto,arial,sans-serif">2020</span></span><span style="box-sizing:border-box;outline:currentcolor;font-family:Roboto,arial,sans-serif;font-size:12px;color:rgb(21,21,21)">, 124</span><span style="box-sizing:border-box;outline:currentcolor;font-family:Roboto,arial,sans-serif;font-size:12px;color:rgb(21,21,21)">, 27</span><span style="box-sizing:border-box;outline:currentcolor;font-family:Roboto,arial,sans-serif;font-size:12px;color:rgb(21,21,21)">, 14581–14591. </span></div><div><span style="box-sizing:border-box;outline:currentcolor;font-family:Roboto,arial,sans-serif;font-size:12px;color:rgb(21,21,21)"><br></span></div><div><span style="box-sizing:border-box;outline:currentcolor;font-family:Roboto,arial,sans-serif;font-size:12px;color:rgb(21,21,21)">That, using the planar capacitor model under electric field, and with the calculation of potential of zero charge U_PZC. I have learned that this method is for electron neutral system (means CHARGE 0). </span></div><div><br></div><div>Here is the attached .inp file for illustration. After my checking from the cp2k tutorial about the using of &EXTERNAL_POTENTIAL section for applying the electric field by Matt. </div><div><span style="box-sizing:border-box;outline:currentcolor;font-family:Roboto,arial,sans-serif;font-size:12px;color:rgb(21,21,21)"><br></span></div><div><span style="box-sizing:border-box;outline:currentcolor;font-family:Roboto,arial,sans-serif;font-size:12px;color:rgb(21,21,21)">Best regards,</span></div><div><span style="box-sizing:border-box;outline:currentcolor;font-family:Roboto,arial,sans-serif;font-size:12px;color:rgb(21,21,21)">Xuan</span></div></div>
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