SHELL

Section can be repeated.

References: Dick1958, Mitchell1993, Devynck2012

This section specifies the parameters for shell-model potentials [Edit on GitHub]

Keywords

Keyword descriptions

SECTION_PARAMETERS

Type: string
Default: DEFAULT
Usage: H

Description: The kind for which the shell potential parameters are given

[Edit on GitHub]

CORE_CHARGE

Type: real
Default: 0.00000000E+000
Aliases: CORE
Usage: CORE_CHARGE {real}

Description: Partial charge assigned to the core (electron charge units)

[Edit on GitHub]

K2_SPRING

Type: real
Default: -1.00000000E+000 [bohr^-2*hartree]
Aliases: K2, SPRING
Usage: K2_SPRING {real}

Description: Force constant k2 of the spring potential 1/2k2r^2 + 1/24k4r^4 binding a core-shell pair when a core-shell potential is employed.

[Edit on GitHub]

K4_SPRING

Type: real
Default: 0.00000000E+000 [bohr^-4*hartree]
Aliases: K4
Usage: K4_SPRING {real}

Description: Force constant k4 of the spring potential 1/2k2r^2 + 1/24k4r^4 binding a core-shell pair when a core-shell potential is employed. By default a harmonic spring potential is used, i.e. k4 is zero.

[Edit on GitHub]

MASS_FRACTION

Type: real
Default: 1.00000000E-001
Aliases: MASS
Usage: MASS_FRACTION {real}

Description: Fraction of the mass of the atom to be assigned to the shell

[Edit on GitHub]

MAX_DISTANCE

Type: real
Default: -5.29177209E-001 [angstrom]
Usage: MAX_DISTANCE 0.0

Description: Assign a maximum elongation of the spring, if negative no limit is imposed

[Edit on GitHub]

SHELL_CHARGE

Type: real
Default: 0.00000000E+000
Aliases: SHELL
Usage: SHELL_CHARGE {real}

Description: Partial charge assigned to the shell (electron charge units)

[Edit on GitHub]

SHELL_CUTOFF

Type: real
Default: -5.29177209E-001 [angstrom]
Usage: SHELL_CUTOFF -1.0

Description: Define a screening function to exclude some neighbors of the shell when electrostatic interaction are considered, if negative no screening is operated

[Edit on GitHub]