Mega thanks to your great help!! It works! Amazing! <div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年12月15日星期四 UTC+1 15:58:42<Matthias Krack> 写道： </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> You specify SCALED atomic coordinates in the &COORD section without the keyword SCALED and thus the default unit Angstrom is used.</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"> From: <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 elephant gogogo! <<a href data-email-masked rel="nofollow">qumingzi...@gmail.com</a>> Date: Thursday, 15 December 2022 at 15:27 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: Re: [CP2K:18209] CP2K BUCKMORSE </div> Hello, the problem is, I find some xxx_localLog_p1.out file, and it shows Value of r in Input = 0.149545 not in the spline range. Using = 0.416753. But it's still running, and I cant find further update information of structures. <div> <div> 在2022年12月15日星期四 UTC+1 12:10:04<Matthias Krack> 写道： </div> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> Which problem? There is nothing new or special about that force field. Note, that the rho value for O-O is wrong in that table. It should rather be 0.2192 instead of 0.2912 (a typical typo). </div> </div> <div> <div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: <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 elephant gogogo! <<a href data-email-masked rel="nofollow">qumingzi...@gmail.com</a>> Date: Wednesday, 14 December 2022 at 17:52 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: Re: [CP2K:18202] CP2K BUCKMORSE </div> I'm so confused. I run the calculation of ceo2, it works. But when I calculate another material, it still has problem. The input is as the attachment. They use the same potential Williams, I just change the atoms and cell information. Could you please tell me? Nomally, where can we find our mistakes? Thank you very much! <div> </div> </div> </div> <div> <div> <div> <img width="1942" height="424" style="width:20.2291in;min-height:4.4166in" src="https://groups.google.com/group/cp2k/attach/16e5ffcca62fd/1051671036254_.pic.jpg?part=0.1&view=1"><img width="1532" height="354" style="width:15.9583in;min-height:3.6875in" src="https://groups.google.com/group/cp2k/attach/16e5ffcca62fd/1061671036264_.pic.jpg?part=0.2&view=1"> </div> </div> </div> <div> <div> <div> <div> 在2022年12月14日星期三 UTC+1 16:47:11<Matthias Krack> 写道： </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> That’s correct if C is not a core-shell ion. </div> </div> <div> <div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: <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 elephant gogogo! <<a href data-email-masked rel="nofollow">qumingzi...@gmail.com</a>> Date: Wednesday, 14 December 2022 at 16:28 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: Re: [CP2K:18200] CP2K BUCKMORSE </div> Thank you very much, it works!! But still have a stupid question. For example, if I have the system ABC, the literature only give the core shell model parameter for A and B, so it means, I must define the CHARGE of C, is it correct? Thank you very much! <div> Best Regards </div> <div> <div> 在2022年12月14日星期三 UTC+1 13:45:44<Matthias Krack> 写道： </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> Hi There are few things which should be corrected in your input: · Add the CORE_CHARGE -5.38 and +0.83 for Ce and O in the &SHELL sections (see one my previous replies) · Remove the SCALED keyword in the &COORD section, because you specify real coordinates and not scaled ones · Use MULTIPLE_UNIT_CELL in &CELL and &TOPOLOGY sections. I suggest at least 4x4x4 cells because of the RCUT 10.4 A which implies a reasonable cell edge length of at least 20.8 A to avoid self interactions. GMAX has to increase correspondingly. Optionally, I would also · drop the keywords KEEP_* to allow for a unconstrained relaxation · LBGFS could be used instead of CG as OPTIMIZER · drop the &CHARGE sections </div> </div> <div> <div> HTH Matthias <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: <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 elephant gogogo! <<a href data-email-masked rel="nofollow">qumingzi...@gmail.com</a>> Date: Monday, 12 December 2022 at 15:39 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: Re: [CP2K:18183] CP2K BUCKMORSE </div> ok, this is the potential reference. And please find the input file in the attachment. My material is ceo2, I just revise the input file from the example CrO2 in the test folder. </div> </div> <div> <div> <div> <img width="658" height="628" style="width:6.8541in;min-height:6.5416in" src="https://groups.google.com/group/cp2k/attach/125041b55ab8e/1041670855585_.pic.jpg?part=0.1&view=1"> </div> </div> </div> <div> <div> <div> <div> 在2022年12月12日星期一 UTC+1 15:14:21<Matthias Krack> 写道： </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> It means that your input is still wrong. I suggest that you provide the reference for the CeO2 force field for which you want to create a CP2K input file and your current input file. </div> </div> <div> <div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: <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 elephant gogogo! <<a href data-email-masked rel="nofollow">qumingzi...@gmail.com</a>> Date: Monday, 12 December 2022 at 14:47 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: Re: [CP2K:18180] CP2K BUCKMORSE </div> Thank you a lot, it really helps. But I have met another problem by using williams potential, I have found such sentences in LocalLog files, could you please tell me, what is it mean? </div> </div> <div> <div> <div> <img width="1106" height="374" style="width:11.5208in;min-height:3.8958in" src="https://groups.google.com/group/cp2k/attach/d094c067fe07c/1031670852659_.pic.jpg?part=0.1&view=1"> </div> </div> </div> <div> <div> <div> <div> 在2022年12月12日星期一 UTC+1 14:01:20<Matthias Krack> 写道： </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> Yes, if there is a c value given for each atomic kind, just multiply the corresponding values for each pair interaction. </div> </div> <div> <div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: <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 elephant gogogo! <<a href data-email-masked rel="nofollow">qumingzi...@gmail.com</a>> Date: Monday, 12 December 2022 at 13:00 To: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: Re: [CP2K:18177] CP2K BUCKMORSE </div> <div> Thank you Matthias, but in the literature, it shows also double c, so I just calculate each c1*c2 and set it as c, is ist correct? </div> <div> <div> Krack Matthias <<a href data-email-masked rel="nofollow">matthia...@psi.ch</a>> 于2022年12月12日周一 11:11写道： </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> <div> Hi Q1: That’s most likely a typo in the paper, i.e. the exponent in the denominator is missing. Q2: No need to do so, if my reply to Q1 is right. Q3: Usually, FF summands have a “mol” unit with integer exponents. Most likely, you have a product of two atomic parameters in a term which causes a mol^(1/2) unit for that parameter. HTH Matthias <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: <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 elephant gogogo! <<a href data-email-masked rel="nofollow">qumingzi...@gmail.com</a>> Date: Monday, 12 December 2022 at 10:41 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: [CP2K:18175] CP2K BUCKMORSE </div> Dear CP2K users, <div> </div> <div> Question 1: </div> <div> recently, I have found such potential in the literature: </div> <div> </div> <div> <img width="1140" height="476" style="width:11.875in;min-height:4.9583in" src="https://groups.google.com/group/cp2k/attach/d055001708067/1001670510231_.pic.jpg?part=0.1&view=1"> </div> <div> It's very similar to the BUCKMORSE potential in the cp2k. But the term in the red circle is a little different,<img width="1086" height="244" style="width:11.3125in;min-height:2.5416in" src="https://groups.google.com/group/cp2k/attach/d055001708067/1021670837699_.pic.jpg?part=0.2&view=1"> </div> <div> This term is dipole induced dipole dispersion potential based on the van der Waals interactions. So how could I deal with it? </div> <div> </div> <div> Question 2: </div> <div> I have use the GENPOT to write it by myself, but it also shows a mistake, please find it in the attachment. </div> <div> </div> <div> Question 3: </div> <div> How could I set such unit mol^1/2, in the cp2k, it shows it must be a integer. </div> <div> </div> <div> Thank you very much! </div> <div> Best Regards </div> <div> Y </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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