The CP2K project : input section SHELL

Section SHELL

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%MM%FORCEFIELD%SHELL.

This section specifies the parameters for shell-model potentials. This section can be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

_SECTION_PARAMETERS_
H
The kind for which the shell potential parameters are given
This optional keyword expects a word. Default value: DEFAULT
CORE_CHARGE
CORE_CHARGE {real}
Partial charge assigned to the core (electron charge units)
This optional keyword expects a real. Default value: 0.0000000000000000E+00
variants: CORE
SHELL_CHARGE
SHELL_CHARGE {real}
Partial charge assigned to the shell (electron charge units)
This optional keyword expects a real. Default value: 0.0000000000000000E+00
variants: SHELL
MASS_FRACTION
MASS_FRACTION {real}
Fraction of the mass of the atom to be assigned to the shell
This optional keyword expects a real. Default value: 1.0000000000000001E-01
variants: MASS
SPRING
SPRING {real}
Force constant of the spring binding core and shell
This optional keyword expects a real. Default unit: [bohr^-2hartree], default value: -1.0000000000000000E+00 bohr^-2hartree
MAX_DISTANCE
MAX_DISTANCE 0.0
Assign a maximum elongation of the spring, if negative no limit is imposed
This optional keyword expects a real. Default unit: [angstrom], default value: -5.2917720859000006E-01 angstrom
SHELL_CUTOFF
SHELL_CUTOFF -1.0
Define a screening function to exclude some neighbors of the shell when electrostatic interaction are considered, if negative no screening is operated
This optional keyword expects a real. Default unit: [angstrom], default value: -5.2917720859000006E-01 angstrom


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