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
Keyword descriptions
- A
Type: real
Default: [hartree]
Usage: A {real}Description: Defines the A parameter of the dispersion-damped Fumi-Tosi potential
- ATOMS
Type: string[2]
Usage: ATOMS {KIND1} {KIND2}Description: Defines the atomic kind involved in the BMHFTD nonbond potential
- B
Type: real
Default: [angstrom^-1]
Usage: B {real}Description: Defines the B parameter of the dispersion-damped Fumi-Tosi potential
- BD
Type: real[ ]
Default: [angstrom^-1]
Usage: BD {real} {real}Description: 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.
- C
Type: real
Default: [angstrom^6*hartree]
Usage: C {real}Description: Defines the C parameter of the dispersion-damped Fumi-Tosi potential
- D
Type: real
Default: [angstrom^8*hartree]
Usage: D {real}Description: Defines the D parameter of the dispersion-damped Fumi-Tosi potential
- MAP_ATOMS
Type: string[2]
Usage: MAP_ATOMS {KIND1} {KIND2}Description: Defines the kinds for which internally is defined the BMHFTD nonbond potential at the moment no species included.
- RCUT
Type: real
Default: 4.12758223E+000 [angstrom]
Usage: RCUT {real}Description: Defines the cutoff parameter of the BMHFTD potential
- RMAX
Type: real
Default: [angstrom]
Usage: RMAX {real}Description: Defines the upper bound of the potential. If not set the range is the full range generate by the spline
- RMIN
Type: real
Default: [angstrom]
Usage: RMIN {real}Description: Defines the lower bound of the potential. If not set the range is the full range generate by the spline