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: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><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:none;color:rgb(21,21,21);font-family:Roboto,arial,sans-serif;font-size:12px">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:none;color:rgb(21,21,21);font-family:Roboto,arial,sans-serif;font-size:12px"><i style="box-sizing:border-box;outline:none;padding-right:0.3125rem">J.  Phys. Chem. C</i></span><span style="color:rgb(21,21,21);font-family:Roboto,arial,sans-serif;font-size:12px"> </span><span style="box-sizing:border-box;outline:none;color:rgb(21,21,21);font-family:Roboto,arial,sans-serif;font-size:12px"><span style="box-sizing:border-box;outline:none">2020</span></span><span style="box-sizing:border-box;outline:none;color:rgb(21,21,21);font-family:Roboto,arial,sans-serif;font-size:12px">, 124</span><span style="box-sizing:border-box;outline:none;color:rgb(21,21,21);font-family:Roboto,arial,sans-serif;font-size:12px">, 27</span><span style="box-sizing:border-box;outline:none;color:rgb(21,21,21);font-family:Roboto,arial,sans-serif;font-size:12px">, 14581–14591. </span></div><div><span style="box-sizing:border-box;outline:none;color:rgb(21,21,21);font-family:Roboto,arial,sans-serif;font-size:12px"><br></span></div><div><span style="box-sizing:border-box;outline:none;color:rgb(21,21,21);font-family:Roboto,arial,sans-serif;font-size:12px">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:none;color:rgb(21,21,21);font-family:Roboto,arial,sans-serif;font-size:12px"><br></span></div><div><span style="box-sizing:border-box;outline:none;color:rgb(21,21,21);font-family:Roboto,arial,sans-serif;font-size:12px">Best regards,</span></div><div><span style="box-sizing:border-box;outline:none;color:rgb(21,21,21);font-family:Roboto,arial,sans-serif;font-size:12px">Xuan</span></div></div>
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