Dear Matthias: <div><br></div><div>Many thanks for your patient replies and advice. They really help me a lot! </div><div><br></div><div>Best</div><div><br></div><div>Wiko </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年11月8日星期二 UTC+8 19:31:15<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">The box is not charged with the defaults “POISSON_SOLVER periodic” and “PERIODIC xyz” due to the automatically added neutralizing background charge. The periodic box cannot be charged in that case as this would add an infinite interaction energy term. In any case, the box should be chosen large enough like for gas phase calculations without periodicity.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Charged systems like H3O+ need special care and additional correction terms are required. Currently, CP2K provides only an approximative correction (Makov and Payne) for such systems. <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">Matthias<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 href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Wiko Ann <<a href data-email-masked rel="nofollow">toda...@gmail.com</a>></span></p></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><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"><span style="font-size:12.0pt;color:black"><br> <b>Date: </b>Tuesday, 8 November 2022 at 04:13<br> <b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br> </span></p></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><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"><span style="font-size:12.0pt;color:black"><b>Subject: </b>Re: [CP2K:17993] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1<u></u><u></u></span></p></div></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">And if I use the default setting in gas phase, Will the additional interaction between charged periodic boxes be included in the total energy?<u></u><u></u></span></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> </div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><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">8</span><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">日星期二</span><span style="font-size:11.0pt"> UTC+8 10:44:23<Wiko Ann> </span><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">写道：</span><span style="font-size:11.0pt"><u></u><u></u></span></p> </div> </div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><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:36.0pt"><span style="font-size:11.0pt">Dear Matthias: <u></u><u></u></span></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Thanks a lot for your reply. The electrostatic energy is posted below. <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">1. I did use k points and smearing in the calculation of slab. It should be the problem. <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">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?<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Regards<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Wiko<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> </blockquote></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><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"><div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><img src="https://groups.google.com/group/cp2k/attach/3523de5b1b063/pic1.png?part=0.1&view=1"></span><span style="font-size:11.0pt"><u></u><u></u></span></p> </div></blockquote></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><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"> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><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">8</span><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">日星期二</span><span style="font-size:11.0pt"> UTC+8 00:08:09<Matthias Krack> </span><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">写道：</span><span style="font-size:11.0pt"><u></u><u></u></span></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"> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">PS: Do not use with SCCS “PSOLVER MT” and “PERIODIC NONE” but the defaults.</span><span style="font-size:11.0pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">M.</span><span style="font-size:11.0pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span 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-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 href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Krack Matthias (PSI) <<a href data-email-masked rel="nofollow">matthia...@psi.ch</a>><br> <b>Date: </b>Monday, 7 November 2022 at 16:53<br> <b>To: </b><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked 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</span><span style="font-size:11.0pt"><u></u><u></u></span></p> </div> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">Hi Wiko</span><span style="font-size:11.0pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><u></u><u></u></span></p> <p style="margin-left:108.0pt">1.<span style="font-size:7.0pt;font-family:"Times New Roman",serif"> </span><span lang="EN-US">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></p> <p style="margin-left:108.0pt">2.<span style="font-size:7.0pt;font-family:"Times New Roman",serif"> </span><span lang="EN-US">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></p> </div> </div> <div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:72.0pt"> <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><span style="font-size:11.0pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">Best</span><span style="font-size:11.0pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">Matthias</span><span style="font-size:11.0pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span 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-bottom:12.0pt;margin-left:108.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black"><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Wiko Ann <<a href data-email-masked rel="nofollow">toda...@gmail.com</a>><br> <b>Date: </b>Monday, 7 November 2022 at 14:56<br> <b>To: </b>cp2k <<a href data-email-masked 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><span style="font-size:11.0pt"><u></u><u></u></span></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <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><span style="font-size:11.0pt"><u></u><u></u></span></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:108.0pt"> <span style="font-size:11.0pt">Hello, everyone:<u></u><u></u></span></p> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <span style="font-size:11.0pt"> <u></u><u></u></span></p> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <span style="font-size:11.0pt">I was trying to apply solvation effect to the Ag(111)-H3O+ system, while I met several problems. <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <span style="font-size:11.0pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <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?<u></u><u></u></span></p> </div> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <span style="font-size:11.0pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <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? <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <span style="font-size:11.0pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <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. <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <span style="font-size:11.0pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <span style="font-size:11.0pt">The input file is attached below.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <span style="font-size:11.0pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <span style="font-size:11.0pt">Thanks a lot!<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <span style="font-size:11.0pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <span style="font-size:11.0pt">Wiko<u></u><u></u></span></p> </div> </blockquote> </div> <p class="MsoNormal" style="margin-left:108.0pt"> <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 href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion on the web visit </span><a href="https://groups.google.com/d/msgid/cp2k/0420c53c-f0bb-49dc-85fa-2124328053d8n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" 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=1668005374626000&usg=AOvVaw051MbEQFHExM-nr5sVF3a0"><span style="font-size:11.0pt">https://groups.google.com/d/msgid/cp2k/0420c53c-f0bb-49dc-85fa-2124328053d8n%40googlegroups.com</span></a><span 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