[CP2K-user] [CP2K:22013] Re: How to correctly set the function in EXTERNAL_POTENTIAL?

[sedate]

Hello, it is ok for seting a potential to prevent molecules motion during 
AIMD simulations? I get the same problem. 

在2022年4月21日星期四 UTC+8 18:42:13<D Y> 写道：

> Dear cp2k users and experts,
>   I want to set up a function with spherical symmetry in CP2K_INPUT / 
> FORCE_EVAL / EXTERNAL_POTENTIAL section during AIMD simulation, to prevent 
> particles escape form slab. So i looked up the xTB manual for reference, 
> and found there were two ways to set up such potential. one is logfermi 
> potential, the other is polynomial potential. 
>
> [image: 图片1.png][image: 图片2.png]
> Hence, i set up something like these in cp2k input file:
> 1. &EXTERNAL_POTENTIAL
>         ATOMS_LIST   129..138
>         FUNCTION   A*(sqrt((X-a)^2+(Y-b)^2+(Z-c)^2)/R)^8
>         PARAMETERS A R a b c
>         VALUES     1.0E-2 5 9.2 10.8 5.6
>         UNITS  eV angstrom angstrom angstrom angstrom
>   &END EXTERNAL_POTENTIAL
>
> 2.   &EXTERNAL_POTENTIAL
>         ATOMS_LIST   129..138
>         FUNCTION   A*log10(1+exp(8*sqrt((X-a)^2+(Y-b)^2+(Z-c)^2)-R))
>         PARAMETERS A R a b c
>         VALUES     1.0E-2 5 9.2 10.8 5.6
>         UNITS  eV angstrom angstrom angstrom angstrom
>   &END EXTERNAL_POTENTIAL
>
> I really want to know whether the above mentioned functions are correctly 
> setted? if it is wrong, could you please tell me  how to correctly set up 
> this function?
>
>

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