BMHFT

Section can be repeated.

References: FUMI1964, TOSI1964

This section specifies the input parameters for BMHFT potential type. Functional form: V(r) = A * EXP(-B*r) - C/r^6 - D/r^8. Values available inside cp2k only for the Na/Cl pair. [Edit on GitHub]

Keywords

A
ATOMS
B
C
D
MAP_ATOMS
RCUT
RMAX
RMIN

Keyword descriptions

A: real = [hartree]

Usage: A {real}

Defines the A parameter of the Fumi-Tosi Potential [Edit on GitHub]

ATOMS: string[2]

Usage: ATOMS {KIND1} {KIND2}

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

B: real = [angstrom^-1]

Usage: B {real}

Defines the B parameter of the Fumi-Tosi Potential [Edit on GitHub]

C: real = [angstrom^6*hartree]

Usage: C {real}

Defines the C parameter of the Fumi-Tosi Potential [Edit on GitHub]

D: real = [angstrom^8*hartree]

Usage: D {real}

Defines the D parameter of the Fumi-Tosi Potential [Edit on GitHub]

MAP_ATOMS: string[2]

Usage: ATOMS {KIND1} {KIND2}

Defines the kinds for which internally is defined the BMHFT nonbond potential at the moment only Na and Cl. [Edit on GitHub]

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

Usage: RCUT {real}

Defines the cutoff parameter of the BMHFT 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]