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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">That’s correct if C is not a core-shell ion.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of elephant gogogo! <qumingzizhemenan@gmail.com><br>
<b>Date: </b>Wednesday, 14 December 2022 at 16:28<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>Re: [CP2K:18200] CP2K BUCKMORSE<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">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!<o:p></o:p></span></p>
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<span style="font-size:11.0pt">Best Regards<o:p></o:p></span></p>
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<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">12</span><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">月</span><span style="font-size:11.0pt">14</span><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">日星期三</span><span style="font-size:11.0pt">
UTC+1 13:45:44<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"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt">Hi </span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt">There are few things which should be corrected in your input:</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<![if !supportLists]><span style="font-family:Symbol"><span style="mso-list:Ignore">·<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span lang="EN-US" style="font-size:11.0pt">Add the CORE_CHARGE -5.38 and +0.83 for Ce and O in the &SHELL sections (see one my previous replies)</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<![if !supportLists]><span style="font-family:Symbol"><span style="mso-list:Ignore">·<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span lang="EN-US" style="font-size:11.0pt">Remove the SCALED keyword in the &COORD section, because you specify real coordinates and not scaled ones</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<![if !supportLists]><span style="font-family:Symbol"><span style="mso-list:Ignore">·<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span lang="EN-US" style="font-size:11.0pt">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.</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt">Optionally, I would also</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<![if !supportLists]><span style="font-family:Symbol"><span style="mso-list:Ignore">·<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span lang="EN-US" style="font-size:11.0pt">drop the keywords KEEP_* to allow for a unconstrained relaxation</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<![if !supportLists]><span style="font-family:Symbol"><span style="mso-list:Ignore">·<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span lang="EN-US" style="font-size:11.0pt">LBGFS could be used instead of CG as OPTIMIZER</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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</span></span></span><![endif]><span lang="EN-US" style="font-size:11.0pt">drop the &CHARGE sections</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt">HTH</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt">Matthias</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black"><span class="MsoHyperlink">cp...@googlegroups.com</span> <<span class="MsoHyperlink">cp...@googlegroups.com</span>> on behalf of elephant gogogo! <<span class="MsoHyperlink">qumingzi...@gmail.com</span>><br>
<b>Date: </b>Monday, 12 December 2022 at 15:39<br>
<b>To: </b>cp2k <<span class="MsoHyperlink">cp...@googlegroups.com</span>><br>
<b>Subject: </b>Re: [CP2K:18183] CP2K BUCKMORSE</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span style="font-size:11.0pt">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. <o:p></o:p></span></p>
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<span style="font-size:11.0pt"><img width="658" height="628" style="width:6.8541in;height:6.5416in" id="_x0000_i1028" src="https://groups.google.com/group/cp2k/attach/125041b55ab8e/1041670855585_.pic.jpg?part=0.1&view=1"><o:p></o:p></span></p>
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<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">12</span><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">月</span><span style="font-size:11.0pt">12</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+1 15:14:21<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"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt">It means that your input is still wrong.</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt">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.</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black"><span class="MsoHyperlink">cp...@googlegroups.com</span> <<span class="MsoHyperlink">cp...@googlegroups.com</span>> on behalf of elephant gogogo! <<span class="MsoHyperlink">qumingzi...@gmail.com</span>><br>
<b>Date: </b>Monday, 12 December 2022 at 14:47<br>
<b>To: </b>cp2k <<span class="MsoHyperlink">cp...@googlegroups.com</span>><br>
<b>Subject: </b>Re: [CP2K:18180] CP2K BUCKMORSE</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span style="font-size:11.0pt">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?<o:p></o:p></span></p>
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<span style="font-size:11.0pt"><img width="1106" height="374" style="width:11.5208in;height:3.8958in" id="_x0000_i1027" src="https://groups.google.com/group/cp2k/attach/d094c067fe07c/1031670852659_.pic.jpg?part=0.1&view=1"><o:p></o:p></span></p>
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<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">12</span><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">月</span><span style="font-size:11.0pt">12</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+1 14:01:20<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"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt">Yes, if there is a c value given for each atomic kind, just multiply the corresponding values for each pair interaction.</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black"><span class="MsoHyperlink">cp...@googlegroups.com</span> <<span class="MsoHyperlink">cp...@googlegroups.com</span>> on behalf of elephant gogogo! <<span class="MsoHyperlink">qumingzi...@gmail.com</span>><br>
<b>Date: </b>Monday, 12 December 2022 at 13:00<br>
<b>To: </b><span class="MsoHyperlink">cp...@googlegroups.com</span> <<span class="MsoHyperlink">cp...@googlegroups.com</span>><br>
<b>Subject: </b>Re: [CP2K:18177] CP2K BUCKMORSE</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span style="font-size:11.0pt">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?<o:p></o:p></span></p>
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<span style="font-size:11.0pt"> <o:p></o:p></span></p>
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<span style="font-size:11.0pt">Krack Matthias <<span class="MsoHyperlink">matthia...@psi.ch</span>>
</span><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">于</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">12</span><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">月</span><span style="font-size:11.0pt">12</span><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">日周一</span><span style="font-size:11.0pt">
11:11</span><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">写道：</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="DE-CH" style="font-size:11.0pt">Hi</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="DE-CH" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt">Q1: That’s most likely a typo in the paper, i.e. the exponent in the denominator is missing.</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt">Q2: No need to do so, if my reply to Q1 is right.</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt">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.</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt">HTH</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt">Matthias</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black"><span class="MsoHyperlink">cp...@googlegroups.com</span> <<span class="MsoHyperlink">cp...@googlegroups.com</span>> on behalf of elephant gogogo! <<span class="MsoHyperlink">qumingzi...@gmail.com</span>><br>
<b>Date: </b>Monday, 12 December 2022 at 10:41<br>
<b>To: </b>cp2k <<span class="MsoHyperlink">cp...@googlegroups.com</span>><br>
<b>Subject: </b>[CP2K:18175] CP2K BUCKMORSE</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span style="font-size:11.0pt">Dear CP2K users,<o:p></o:p></span></p>
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<span style="font-size:11.0pt"> <o:p></o:p></span></p>
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<b><span style="font-size:11.0pt">Question 1:</span></b><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span style="font-size:11.0pt">recently, I have found such potential in the literature:<o:p></o:p></span></p>
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<span style="font-size:11.0pt"> <o:p></o:p></span></p>
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<span style="font-size:11.0pt"><img width="1140" height="476" style="width:11.875in;height:4.9583in" id="_x0000_i1026" src="https://groups.google.com/group/cp2k/attach/d055001708067/1001670510231_.pic.jpg?part=0.1&view=1"><o:p></o:p></span></p>
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<span style="font-size:11.0pt">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;height:2.5416in" id="_x0000_i1025" src="https://groups.google.com/group/cp2k/attach/d055001708067/1021670837699_.pic.jpg?part=0.2&view=1"><o:p></o:p></span></p>
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<span style="font-size:11.0pt">This term is dipole induced dipole dispersion potential based on the van der Waals interactions. So how could I deal with it?<o:p></o:p></span></p>
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<span style="font-size:11.0pt"> <o:p></o:p></span></p>
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<b><span style="font-size:11.0pt">Question 2:</span></b><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span style="font-size:11.0pt">I have use the GENPOT to write it by myself, but it also shows a mistake, please find it in the attachment.<o:p></o:p></span></p>
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<span style="font-size:11.0pt"> <o:p></o:p></span></p>
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<b><span style="font-size:11.0pt">Question 3:</span></b><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span style="font-size:11.0pt">How could I set such unit mol^1/2, in the cp2k, it shows it must be a integer.<o:p></o:p></span></p>
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<span style="font-size:11.0pt"> <o:p></o:p></span></p>
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<span style="font-size:11.0pt">Thank you very much!<o:p></o:p></span></p>
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<span style="font-size:11.0pt">Best Regards<o:p></o:p></span></p>
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<span style="font-size:11.0pt">Y<o:p></o:p></span></p>
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