<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">What do you mean «with the same parameters”?<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">And how did you calculate the polarization energy?<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="mso-margin-top-alt:0cm;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">'</span><span lang="EN-GB" style="font-size:12.0pt;font-family:"MS Gothic";color:black">施</span><span lang="EN-GB" style="font-size:12.0pt;font-family:"PingFang TC",sans-serif;color:black">张胜</span><span style="font-size:12.0pt;color:black">' via cp2k <cp2k@googlegroups.com><br> <b>Date: </b>Monday, 13 March 2023 at 14:44<br> <b>To: </b>cp2k@googlegroups.com <cp2k@googlegroups.com><br> <b>Subject: </b></span><span lang="EN-GB" style="font-size:12.0pt;font-family:"MS Gothic";color:black">回复：</span><span style="font-size:12.0pt;color:black"> [CP2K:18539] Positive Polarization energy with SCCS model<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Dear sir, <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Still doesn't make sense, since the COF has polar atoms like N. We simulated deformed COF induced by H2O from AIMD with the same parameters, and the polarization energy is negative as expected.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Following your suggestions, trying the default derivative method FFT still get the positive polarization energy. Should I try other derivative methods?<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:9.0pt;font-family:"Arial Narrow",sans-serif">------------------ </span><span lang="EN-GB" style="font-size:9.0pt;font-family:"MS Gothic"">原始</span><span lang="EN-GB" style="font-size:9.0pt;font-family:"PingFang TC",sans-serif">邮</span><span lang="EN-GB" style="font-size:9.0pt;font-family:"MS Gothic"">件</span><span style="font-size:9.0pt;font-family:"Arial Narrow",sans-serif"> ------------------<o:p></o:p></span></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt;background:#EFEFEF"><b><span lang="EN-GB" style="font-size:9.0pt;font-family:"PingFang TC",sans-serif;color:black">发</span></b><b><span lang="EN-GB" style="font-size:9.0pt;font-family:"MS Gothic";color:black">件人</span></b><b><span style="font-size:9.0pt;color:black">:</span></b><span style="font-size:9.0pt;color:black"> "cp2k" <matthias.krack@psi.ch>;</span><span style="font-size:9.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt;background:#EFEFEF"><b><span lang="EN-GB" style="font-size:9.0pt;font-family:"PingFang TC",sans-serif;color:black">发</span></b><b><span lang="EN-GB" style="font-size:9.0pt;font-family:"MS Gothic";color:black">送</span></b><b><span lang="EN-GB" style="font-size:9.0pt;font-family:"PingFang TC",sans-serif;color:black">时间</span></b><b><span style="font-size:9.0pt;color:black">:</span></b><span style="font-size:9.0pt;color:black"> 2023</span><span lang="EN-GB" style="font-size:9.0pt;font-family:"MS Gothic";color:black">年</span><span style="font-size:9.0pt;color:black">3</span><span lang="EN-GB" style="font-size:9.0pt;font-family:"MS Gothic";color:black">月</span><span style="font-size:9.0pt;color:black">13</span><span lang="EN-GB" style="font-size:9.0pt;font-family:"MS Gothic";color:black">日</span><span style="font-size:9.0pt;color:black">(</span><span lang="EN-GB" style="font-size:9.0pt;font-family:"MS Gothic";color:black">星期一</span><span style="font-size:9.0pt;color:black">) </span><span lang="EN-GB" style="font-size:9.0pt;font-family:"MS Gothic";color:black">晚上</span><span style="font-size:9.0pt;color:black">9:25</span><span style="font-size:9.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt;background:#EFEFEF"><b><span lang="EN-GB" style="font-size:9.0pt;font-family:"MS Gothic";color:black">收件人</span></b><b><span style="font-size:9.0pt;color:black">:</span></b><span style="font-size:9.0pt;color:black"> "cp2k@googlegroups.com"<cp2k@googlegroups.com>;</span><span style="font-size:9.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt;background:#EFEFEF"><b><span lang="EN-GB" style="font-size:9.0pt;font-family:"MS Gothic";color:black">主</span></b><b><span lang="EN-GB" style="font-size:9.0pt;font-family:"PingFang TC",sans-serif;color:black">题</span></b><b><span style="font-size:9.0pt;color:black">:</span></b><span style="font-size:9.0pt;color:black"> Re: [CP2K:18538] Positive Polarization energy with SCCS model</span><span style="font-size:9.0pt"><o:p></o:p></span></p> </div> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="DE-CH" style="mso-fareast-language:EN-US">Hi</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="DE-CH" style="mso-fareast-language:EN-US"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="mso-fareast-language:EN-US">Convergence does not mean that you obtained a physically meaningful result necessarily. A positive solvation energy is possible and simply means that the solute is not solvable in the selected solvent based on your simulation (model).</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="mso-fareast-language:EN-US">As suggested earlier, try the default derivative method FFT instead of CD5, especially when you have a non-orthorhombic cell like in your case. You can also recast your unit cell as orthorhombic.</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="mso-fareast-language:EN-US"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="mso-fareast-language:EN-US">HTH</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="mso-fareast-language:EN-US"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="mso-fareast-language:EN-US">Matthias</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="mso-fareast-language:EN-US"> </span><o:p></o:p></p> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="mso-margin-top-alt:0cm;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">'Janson Shi' via cp2k <cp2k@googlegroups.com><br> <b>Date: </b>Monday, 13 March 2023 at 08:20<br> <b>To: </b>cp2k <cp2k@googlegroups.com><br> <b>Subject: </b>[CP2K:18537] Positive Polarization energy with SCCS model</span><o:p></o:p></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> Dear sir,<o:p></o:p></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> Sorry to bother you again. Recently, I have been bothered with SCCS model using cp2k software. Today, I have used the SCCS model to simulate the implicit solvent effect on 2D COF. However, the polarization energy was jumped from negative value to positive value as marked in the figures below. Although the calculation has been converged at last with large positive polarization energy.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> Herein, is the positive polarization energy normal? As far as I know, the solvent should decrease the potential surface of the system, so it should be negative.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> If the simulation using SCCS model has some problem with the parameter setting, please give me some instructions to make it right.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> The corresponding files have been attached, and many thanks for your help all the time.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> Best regards,<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> Janson Shi<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <img width="1215" height="856" style="width:12.6562in;height:8.9166in" id="_x0000_i1026" src="cid:3C91EFA8@64829054.98280F64"><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <img width="1192" height="284" style="width:12.4166in;height:2.9583in" id="_x0000_i1025" src="cid:D8575246@5B85A132.98280F64"><o:p></o:p></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> -- <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="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/d03f3645-c2a4-4518-8e64-e554dff28afbn%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/d03f3645-c2a4-4518-8e64-e554dff28afbn%40googlegroups.com</a>.<o:p></o:p></p> </div> <p class="MsoNormal" style="margin-left:36.0pt">-- <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="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/ZRAP278MB08270E02952FA15BFE9DABF3F4B99%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/ZRAP278MB08270E02952FA15BFE9DABF3F4B99%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<o:p></o:p></p> </div> <p class="MsoNormal" style="margin-left:36.0pt">-- <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="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/tencent_3D266EABDA629097C8392EAB98D1AB86DE07%40qq.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/tencent_3D266EABDA629097C8392EAB98D1AB86DE07%40qq.com</a>.<o:p></o:p></p> </div> </body> </html> <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/ZRAP278MB0827A65819A8BB64BE08D4C4F4B99%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827A65819A8BB64BE08D4C4F4B99%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<br />