The CP2K project : input section BMHFT

Section BMHFT

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

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. This section can be repeated and can not be optional.

This section cites following references: [FUMI1964] [TOSI1964]

Subsections

None

Section keywords

Keyword descriptions

ATOMS
ATOMS {KIND1} {KIND2}
Defines the atomic kind involved in the BMHFT nonbond potential
This required keyword expects precisely 2 words
MAP_ATOMS
ATOMS {KIND1} {KIND2}
Defines the kinds for which internally is defined the BMHFT nonbond potential at the moment only Na and Cl.
This required keyword expects precisely 2 words
RCUT
RCUT {real}
Defines the cutoff parameter of the BMHFT potential
This optional keyword expects a real. Default unit: [angstrom], default value: 4.1275822270019997E+00 angstrom
A
A {real}
Defines the A parameter of the Fumi-Tosi Potential
This required keyword expects a real. Default unit: [hartree].
B
B {real}
Defines the B parameter of the Fumi-Tosi Potential
This required keyword expects a real. Default unit: [angstrom^-1].
C
C {real}
Defines the C parameter of the Fumi-Tosi Potential
This required keyword expects a real. Default unit: [angstrom^6].
D
D {real}
Defines the D parameter of the Fumi-Tosi Potential
This required keyword expects a real. Default unit: [angstrom^8].
RMIN
RMIN {real}
Defines the lower bound of the potential. If not set the range is the full range generate by the spline
This required keyword expects a real. Default unit: [angstrom].
RMAX
RMAX {real}
Defines the upper bound of the potential. If not set the range is the full range generate by the spline
This required keyword expects a real. Default unit: [angstrom].


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