<div dir="ltr">Dear jgh:<div style="text-align: justify;"> </div><div style="text-align: justify;">I'm new to CP2K. My system is also a charged system, and periodic. I want to compute the single point energy of this system. So is there any way I can see </div><div style="text-align: justify;"> </div><div style="text-align: justify;">the neutralizing background charge that you mentioned above.</div><div style="text-align: justify;"> </div><div style="text-align: justify;">THANKS</div><div style="text-align: justify;"> </div><div style="text-align: justify;">qzhang</div><div><div> 在 2019年9月25日星期三 UTC+8下午6:19:39，jgh写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Forgot: If the system is charged, you get a neutralizing background charge for periodic systems. This leads to slow convergence of binding energies. Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="arVDSxa1BAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="arVDSxa1BAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> wrote: ----- To: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="arVDSxa1BAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> From: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="arVDSxa1BAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">h...@chem.uzh.ch</a> Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="arVDSxa1BAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> Date: 09/25/2019 12:18PM Subject: Re: [CP2K:12268] Binding energy with charged unit cell Hi your problem is equivalent to the problem of calculating charged defect energies in solids. There is a huge literature on how to solve the problems related to periodic boundary conditions. See for example the papers by Alfredo Pasquarello. regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="arVDSxa1BAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="arVDSxa1BAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="arVDSxa1BAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> From: "LK" Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="arVDSxa1BAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> Date: 09/23/2019 10:32PM Subject: [CP2K:12258] Binding energy with charged unit cell Hello All, I'm trying to calculate the binding energy of an ion inside a condensed phase unit cell. The energy difference equals the energy of the full (neutral) liquid system minus the energy of two oppositely charged systems: vacuum-phase molecule (in this case, negatively charged) and liquid/hole combo (positively charged). Simply setting the CHARGE setting in my input file leads to spurious results, especially large dependence on vacuum-phase ion's energy on the unit cell size. I've been playing around with turning the liquid unit cell into a cluster, and trying to calculate the energy without periodicity, i.e. using WAVELET poisson with ANALYTIC solver. But I'm not sure whether this plays nice with the CHARGE keyword. Maybe a better way would be to stay within periodic boundary conditions, but turn on MULTIPOLE poisson method...again, not sure how this plays with having a charged unit cell. I can't find in the documentation what exactly setting a nonzero CHARGE does... does it do nothing, or does it automatically turn on a background jellium? Any suggestions would be greatly appreciated. Thanks, L.K. -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="arVDSxa1BAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. 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To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/OFAD59B041.B4ACA85F-ONC1258480.0038672C-C1258480.003890FD%40lotus.uzh.ch" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/OFAD59B041.B4ACA85F-ONC1258480.0038672C-C1258480.003890FD%40lotus.uzh.ch';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/OFAD59B041.B4ACA85F-ONC1258480.0038672C-C1258480.003890FD%40lotus.uzh.ch';return true;">https://groups.google.com/d/msgid/cp2k/OFAD59B041.B4ACA85F-ONC1258480.0038672C-C1258480.003890FD%40lotus.uzh.ch</a>. </blockquote></div></div></div>