EXTERNAL_POTENTIAL

Section can be repeated.

Section controlling the presence of an external potential dependent on the atomic positions (X,Y,Z) [Edit on GitHub]

Keywords

ATOMS_LIST
DX
ERROR_LIMIT
FUNCTION
PARAMETERS
UNITS
VALUES

Keyword descriptions

ATOMS_LIST

Type: integer[ ]
Repeatable: yes
Usage: ATOMS_LIST {INT} {INT} ..

Description: Specifies the atoms on which the external potential will act

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DX

Type: real
Default: 1.00000000E-001 [bohr]
Usage: DX

Description: Parameter used for computing the derivative with the Ridders’ method.

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ERROR_LIMIT

Type: real
Default: 1.00000000E-012
Usage: ERROR_LIMIT

Description: Checks that the error in computing the derivative is not larger than the value set; in case error is larger a warning message is printed.

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FUNCTION

Type: string
Usage: FUNCTION X^2+Y^2+Z^2+LOG(ABS(X+Y))

Description: Specifies the functional form in mathematical notation. Variables must be the atomic coordinates (X,Y,Z).

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PARAMETERS

Type: string[ ]
Repeatable: yes
Usage: PARAMETERS a b D

Description: Defines the parameters of the functional form

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UNITS

Type: string[ ]
Repeatable: yes
Usage: UNITS angstrom eV*angstrom^-1 angstrom^1 K

Description: Optionally, allows to define valid CP2K unit strings for each parameter value. It is assumed that the corresponding parameter value is specified in this unit.

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VALUES

Type: real[ ]
Default: [internal_cp2k]
Repeatable: yes
Usage: VALUES

Description: Defines the values of parameter of the functional form

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