BMHFTD

Section can be repeated.

References: Fumi1964, Tosi1964

This section specifies the input parameters for the BMHFTD potential type. Functional form: V(r) = Aexp(-Br) - f_6*(r)C/r^6 - f_8(r)D/r^8 where f_order(r) = 1 - exp(-BDr)\sum_{k=0}^order (BDr)^k/k! (Tang-Toennies damping function). No pre-defined parameter values are available. [Edit on GitHub]

Keywords

A
ATOMS
B
BD
C
D
MAP_ATOMS
RCUT
RMAX
RMIN

Keyword descriptions

A: real = [hartree]

Usage: A {real}

Defines the A parameter of the dispersion-damped Fumi-Tosi potential [Edit on GitHub]

ATOMS: string[2]

Usage: ATOMS {KIND1} {KIND2}

Defines the atomic kind involved in the BMHFTD nonbond potential [Edit on GitHub]

B: real = [angstrom^-1]

Usage: B {real}

Defines the B parameter of the dispersion-damped Fumi-Tosi potential [Edit on GitHub]

BD: real = [angstrom^-1]

Usage: BD {real} {real}

Defines the BD parameters of the dispersion-damped Fumi-Tosi potential. One or two parameter values are expected. If only one value is provided, then this value will be used both for the 6th and the 8th order term. [Edit on GitHub]

C: real = [angstrom^6*hartree]

Usage: C {real}

Defines the C parameter of the dispersion-damped Fumi-Tosi potential [Edit on GitHub]

D: real = [angstrom^8*hartree]

Usage: D {real}

Defines the D parameter of the dispersion-damped Fumi-Tosi potential [Edit on GitHub]

MAP_ATOMS: string[2]

Usage: ATOMS {KIND1} {KIND2}

Defines the kinds for which internally is defined the BMHFTD nonbond potential at the moment no species included. [Edit on GitHub]

RCUT: real = 4.12758223E+000 [angstrom]

Usage: RCUT {real}

Defines the cutoff parameter of the BMHFTD potential [Edit on GitHub]

RMAX: real = [angstrom]

Usage: RMAX {real}

Defines the upper bound of the potential. If not set the range is the full range generate by the spline [Edit on GitHub]

RMIN: real = [angstrom]

Usage: RMIN {real}

Defines the lower bound of the potential. If not set the range is the full range generate by the spline [Edit on GitHub]