[CP2K-user] [CP2K:18174] williams potential

[elephant gogogo!]

ok,thank you a lot! I will check it again!
在2022年12月10日星期六 UTC+1 17:51:03<Matthias Krack> 写道：

> CORE_CHARGE and SHELL_CHARGE must sum up to the desired formal charge 
> which is usually +4 or +3 for Ce. Just take one of the UO2 test inputs 
> <https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-7-1/UO2-4x4x4-shell-forces.inp> 
> for the CP2K/Fist module and fill in the units and values from the force 
> field parameter table in the literature. Both CeO2 and UO2 have the same 
> fluorite structure and you can substitute U by Ce. I would also cross-check 
> the force field parameters with other papers, because such tables contain 
> often typos.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> elephant gogogo! <qumingzi... at gmail.com>
> *Date: *Friday, 9 December 2022 at 22:02
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *Re: [CP2K:18169] williams potential
>
> Thank you matthias, I just get the potential from the literature, the 
> literature only use the shell charge, so I don't know how to fix this 
> mistake. But for the charge section, the potential has also columbic 
> potential, so I should define the charge?
>
>  
>
> Best Regards
>
>  
>
> 在2022年12月9日星期五 UTC+1 17:40:46<Matthias Krack> 写道：
>
> Hi
>
>  
>
> The force field is not properly defined in your input, e.g. a SHELL_CHARGE 
> is set but no CORE_CHARGE. It is difficult to check the other parameters, 
> because you did not specify the force field parameters for CeO2 which you 
> want to use. The &CHARGE sections for rigid ion potentials should not 
> appear when you specify &SHELL sections for a core-shell model. There is 
> also no need to specify initially in addition to the &COORD section a 
> &SHELL_COORD and a &CORE_COORD section. The &KIND sections can be dropped, 
> because these are not considered by the Fist module. I am also not sure, if 
> the lattice vectors and the atomic coordinates are matching and thus will 
> represent the fluorite structure of CeO2 with PBC properly.
>
>  
>
> Best
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> elephant gogogo! <qumingzi... at gmail.com>
> *Date: *Friday, 9 December 2022 at 13:07
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:18166] williams potential
>
> Dear CP2K users,
>
>  
>
> I have found 5 different potentials from the literatures, but when I use 
> it in the cp2k, it will always have the mistakes, e.g.,geometry wrong. I 
> assume, maybe the potential is not so accurate or not suitble for cp2k. So 
> how could I deal with this problem? Please find one of my inputs in the 
> attachment.
>
>  
>
> Thank you for your time!
>
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