[CP2K-user] [CP2K:16876] How to correctly set the function in EXTERNAL_POTENTIAL?
D Y
dy201546008 at gmail.com
Thu Apr 21 10:42:13 UTC 2022
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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