[CP2K-user] [CP2K:16876] How to correctly set the function in EXTERNAL_POTENTIAL?

[D Y]

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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