[CP2K-user] [CP2K:18181] CP2K BUCKMORSE

[Krack Matthias]

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.

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of elephant gogogo! <qumingzizhemenan at gmail.com>
Date: Monday, 12 December 2022 at 14:47
To: cp2k <cp2k at googlegroups.com>
Subject: Re: [CP2K:18180] CP2K BUCKMORSE
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?
[cid:31ac7c6f-a835-4dfa-b11e-87e7b17fe9ce]
在2022年12月12日星期一 UTC+1 14:01:20<Matthias Krack> 写道：
Yes, if there is a c value given for each atomic kind, just multiply the corresponding values for each pair interaction.

From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of elephant gogogo! <qumingzi... at gmail.com>
Date: Monday, 12 December 2022 at 13:00
To: cp... at googlegroups.com <cp... at googlegroups.com>
Subject: Re: [CP2K:18177] CP2K BUCKMORSE
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?

Krack Matthias <matthia... at psi.ch> 于2022年12月12日周一 11:11写道：
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

From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of elephant gogogo! <qumingzi... at gmail.com>
Date: Monday, 12 December 2022 at 10:41
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:18175] CP2K BUCKMORSE
Dear CP2K users,

Question 1:
recently, I have found such potential in the literature:

[https://groups.google.com/group/cp2k/attach/d055001708067/1001670510231_.pic.jpg?part=0.1&view=1]
It's very similar to the BUCKMORSE potential in the cp2k. But the term in the red circle is a little different,[https://groups.google.com/group/cp2k/attach/d055001708067/1021670837699_.pic.jpg?part=0.2&view=1]
This term is dipole induced dipole dispersion potential based on the van der Waals interactions. So how could I deal with it?

Question 2:
I have use the GENPOT to write it by myself, but it also shows a mistake, please find it in the attachment.

Question 3:
How could I set such unit mol^1/2, in the cp2k, it shows it must be a integer.

Thank you very much!
Best Regards
Y
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