[CP2K-user] [CP2K:18211] CP2K BUCKMORSE

elephant gogogo! qumingzizhemenan at gmail.com
Thu Dec 15 15:31:08 UTC 2022
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Mega thanks to your great help!! It works! Amazing! 

在2022年12月15日星期四 UTC+1 15:58:42<Matthias Krack> 写道：

> You specify SCALED atomic coordinates in the &COORD section without the 
> keyword SCALED and thus the default unit Angstrom is used.
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> elephant gogogo! <qumingzi... at gmail.com>
> *Date: *Thursday, 15 December 2022 at 15:27
> *To: *cp2k <cp... 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!
>
>  
>
> 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. 
>
> 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?
>
> 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:
>
>  
>
> It's very similar to the BUCKMORSE potential in the cp2k. But the term in 
> the red circle is a little different,
>
> 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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