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

Type: real
Default: [hartree]
Usage: A {real}

Description: Defines the A parameter of the Fumi-Tosi Potential

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ATOMS

Type: string[2]
Usage: ATOMS {KIND1} {KIND2}

Description: Defines the atomic kind involved in the BMHFT nonbond potential

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B

Type: real
Default: [angstrom^-1]
Usage: B {real}

Description: Defines the B parameter of the Fumi-Tosi Potential

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C

Type: real
Default: [angstrom^6*hartree]
Usage: C {real}

Description: Defines the C parameter of the Fumi-Tosi Potential

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D

Type: real
Default: [angstrom^8*hartree]
Usage: D {real}

Description: Defines the D parameter of the Fumi-Tosi Potential

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MAP_ATOMS

Type: string[2]
Usage: MAP_ATOMS {KIND1} {KIND2}

Description: Defines the kinds for which internally is defined the BMHFT nonbond potential at the moment only Na and Cl.

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RCUT

Type: real
Default: 4.12758223E+000 [angstrom]
Usage: RCUT {real}

Description: Defines the cutoff parameter of the BMHFT potential

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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

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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

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