And if I use the default setting in gas phase, Will the additional interaction between charged periodic boxes be included in the total energy?<div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年11月8日星期二 UTC+8 10:44:23<Wiko Ann> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear Matthias: <div><br></div><div>Thanks a lot for your reply. The electrostatic energy is posted below. </div><div>1. I did use k points and smearing in the calculation of slab. It should be the problem. </div><div>2. Did you mean if I want to obtain the solvation energy of H3O+, I can use “PSOLVER MT” and “PERIODIC NONE” to calculate cluster energy in gas phase, and then use the default setting when applying SCCS?<br></div><div><br></div><div>Regards<br></div><div><br></div><div>Wiko</div><div><br></div><div><img alt="pic1.png" width="778px" height="712px" src="https://groups.google.com/group/cp2k/attach/3523de5b1b063/pic1.png?part=0.1&view=1"><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年11月8日星期二 UTC+8 00:08:09<Matthias Krack> 写道：<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 lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">PS: Do not use with SCCS “PSOLVER MT” and “PERIODIC NONE” but the defaults.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">M.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black"><a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of Krack Matthias (PSI) <<a rel="nofollow">matthia...@psi.ch</a>><br> <b>Date: </b>Monday, 7 November 2022 at 16:53<br> <b>To: </b><a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>><br> <b>Subject: </b>Re: [CP2K:17989] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1<u></u><u></u></span></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><span lang="DE-CH" style="font-size:11.0pt">Hi Wiko</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"><span lang="DE-CH" style="font-size:11.0pt"> </span><u></u><u></u></p> <p style="margin-left:72.0pt"> <u></u><span>1.<span style="font:7.0pt "Times New Roman""> </span></span><u></u><span lang="EN-US" style="font-size:11.0pt">Slab: SCCS in CP2K is not implemented for k points and not yet tested with smearing. I guess that you are using one of these features for the Ag(111) slab which might cause problems.</span><u></u><u></u></p> <p style="margin-left:72.0pt"> <u></u><span>2.<span style="font:7.0pt "Times New Roman""> </span></span><u></u><span lang="EN-US" style="font-size:11.0pt">H3O+: The results are sensible to the choice of the parameters RHO_MIN and RHO_MAX. Their values differ especially for neutral and ionic systems. What do you get for the electrostatic part of the solvation energy? </span><u></u><u></u></p></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> <p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt">Just as minor improvements (do not help for the issue above), I suggest to use for H3O+ the default diagonalization instead of OT (i.e. &OT off) and a smaller EPS_DEFAULT value (at least 1.0E-12 instead of 1.0E-10).</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt">Best</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt">Matthias</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></p> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-right:0cm;margin-bottom:12.0pt;margin-left:72.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black"><a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of Wiko Ann <<a rel="nofollow">toda...@gmail.com</a>><br> <b>Date: </b>Monday, 7 November 2022 at 14:56<br> <b>To: </b>cp2k <<a rel="nofollow">cp...@googlegroups.com</a>><br> <b>Subject: </b>[CP2K:17989] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1</span><u></u><u></u></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:72.0pt"><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">在</span><span style="font-size:11.0pt">2022</span><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">年</span><span style="font-size:11.0pt">11</span><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">月</span><span style="font-size:11.0pt">7</span><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">日星期一</span><span style="font-size:11.0pt"> UTC+8 21:51:15<Wiko Ann> </span><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">写道：</span><u></u><u></u></p> </div> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt"> <p class="MsoNormal" style="margin-left:72.0pt"><span style="font-size:11.0pt">Hello, everyone:</span><u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:72.0pt"><span style="font-size:11.0pt"> </span><u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:72.0pt"><span style="font-size:11.0pt">I was trying to apply solvation effect to the Ag(111)-H3O+ system, while I met several problems. </span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"><span style="font-size:11.0pt"> </span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"><span style="font-size:11.0pt">1. The first problem is the convergence of Ag(111) surface. I built a 4*4*3 Ag(111) slab. The system could hardly converge when implicit solvation model was used. While in gas phase, it converged successfully. Are there some tricks to make it converge?</span><u></u><u></u></p> </div> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"><span style="font-size:11.0pt"> </span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"><span style="font-size:11.0pt">2. Another problem is more confusing. The solvation energy of H3O+ differs a lot from the experimental value as well as the values calculated by other solvation models such as VASPsol. I've tried to change the parameters in SCCS sections according to the article [Self-consistent continuum solvation (SCCS): The case of charged systems. J. Chem. Phys. 139, 214110 (2013) ], and try to change the Poisson solver, but I still couldn't obtain a reasonable result. Why is there such a huge difference? Did I misuse SCCS section? </span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"><span style="font-size:11.0pt"> </span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"><span style="font-size:11.0pt">I'm new to CP2K, and I didn't know whether I set somethings wrong in the input file or I missed some subtle but important details. I'll appreciate it if someone can give me some advice on these problems, since solvation is vital in predicting the energy of H3O+ and the interaction of metal surface and adsorbates. </span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"><span style="font-size:11.0pt"> </span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"><span style="font-size:11.0pt">The input file is attached below.</span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"><span style="font-size:11.0pt"> </span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"><span style="font-size:11.0pt">Thanks a lot!</span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"><span style="font-size:11.0pt"> </span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"><span style="font-size:11.0pt">Wiko</span><u></u><u></u></p> </div> </blockquote> </div> <p class="MsoNormal" style="margin-left:72.0pt"><span style="font-size:11.0pt">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/0420c53c-f0bb-49dc-85fa-2124328053d8n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/0420c53c-f0bb-49dc-85fa-2124328053d8n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1667961866415000&usg=AOvVaw0HpC7zBQTLhlfxRjZhfEtL"> https://groups.google.com/d/msgid/cp2k/0420c53c-f0bb-49dc-85fa-2124328053d8n%40googlegroups.com</a>.</span><u></u><u></u></p> </div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br></span></p></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZRAP278MB08274F9BF3607A244882B3C3F43C9%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/ZRAP278MB08274F9BF3607A244882B3C3F43C9%2540ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1667961866415000&usg=AOvVaw2CcRqk0226FaS1tgbR4Jgx"> https://groups.google.com/d/msgid/cp2k/ZRAP278MB08274F9BF3607A244882B3C3F43C9%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<u></u><u></u></span></p> </div> </div> </blockquote></div></blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/d4cca932-39ee-47ac-8a78-3dbf619d0588n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/d4cca932-39ee-47ac-8a78-3dbf619d0588n%40googlegroups.com</a>.<br />