[CP2K-user] [CP2K:18209] CP2K BUCKMORSE

[Krack Matthias]

You specify SCALED atomic coordinates in the &COORD section without the keyword SCALED and thus the default unit Angstrom is used.

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of elephant gogogo! <qumingzizhemenan at gmail.com>
Date: Thursday, 15 December 2022 at 15:27
To: cp2k <cp2k at googlegroups.com>
Subject: Re: [CP2K:18209] CP2K BUCKMORSE
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.
在2022年12月15日星期四 UTC+1 12:10:04<Matthias Krack> 写道：
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).

From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of elephant gogogo! <qumingzi... at gmail.com>
Date: Wednesday, 14 December 2022 at 17:52
To: cp2k <cp... at googlegroups.com>
Subject: Re: [CP2K:18202] CP2K BUCKMORSE
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!

[https://groups.google.com/group/cp2k/attach/16e5ffcca62fd/1051671036254_.pic.jpg?part=0.1&view=1][https://groups.google.com/group/cp2k/attach/16e5ffcca62fd/1061671036264_.pic.jpg?part=0.2&view=1]
在2022年12月14日星期三 UTC+1 16:47:11<Matthias Krack> 写道：
That’s correct if C is not a core-shell ion.

From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of elephant gogogo! <qumingzi... at gmail.com>
Date: Wednesday, 14 December 2022 at 16:28
To: cp2k <cp... at googlegroups.com>
Subject: Re: [CP2K:18200] CP2K BUCKMORSE
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!
Best Regards
在2022年12月14日星期三 UTC+1 13:45:44<Matthias Krack> 写道：
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

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 15:39
To: cp2k <cp... at googlegroups.com>
Subject: Re: [CP2K:18183] CP2K BUCKMORSE
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.
[https://groups.google.com/group/cp2k/attach/125041b55ab8e/1041670855585_.pic.jpg?part=0.1&view=1]
在2022年12月12日星期一 UTC+1 15:14:21<Matthias Krack> 写道：
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: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of elephant gogogo! <qumingzi... at gmail.com>
Date: Monday, 12 December 2022 at 14:47
To: cp2k <cp... 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?
[https://groups.google.com/group/cp2k/attach/d094c067fe07c/1031670852659_.pic.jpg?part=0.1&view=1]
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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