TERSOFF

Section can be repeated.

References: Tersoff1988

This section specifies the input parameters for Tersoff potential type. [Edit on GitHub]

Keywords

A
ALPHA
ATOMS
B
BETA
BIGD
BIGR
C
D
H
LAMBDA1
LAMBDA2
LAMBDA3
N
RCUT

Keyword descriptions

Type: real
Default: 1.83080000E+003 [eV]
Usage: A {real}

Description: Defines the A parameter of Tersoff potential

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ALPHA

Type: real
Default: 0.00000000E+000
Usage: alpha {real}

Description: Defines the alpha parameter of Tersoff potential

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ATOMS

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

Description: Defines the atomic kind involved in the nonbond potential

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Type: real
Default: 4.71180000E+002 [eV]
Usage: B {real}

Description: Defines the B parameter of Tersoff potential

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BETA

Type: real
Default: 1.09990000E-006
Usage: beta {real}

Description: Defines the beta parameter of Tersoff potential

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BIGD

Type: real
Default: 1.50000000E-001 [angstrom]
Usage: bigD {real}

Description: Defines the D parameter of Tersoff potential

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BIGR

Type: real
Default: 2.85000000E+000 [angstrom]
Usage: bigR {real}

Description: Defines the bigR parameter of Tersoff potential

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Type: real
Default: 1.00390000E+005
Usage: c {real}

Description: Defines the c parameter of Tersoff potential

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Type: real
Default: 1.62180000E+001
Usage: d {real}

Description: Defines the d parameter of Tersoff potential

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Type: real
Default: -5.98260000E-001
Usage: h {real}

Description: Defines the h parameter of Tersoff potential

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LAMBDA1

Type: real
Default: 2.47990000E+000 [angstrom^-1]
Usage: lambda1 {real}

Description: Defines the lambda1 parameter of Tersoff potential

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LAMBDA2

Type: real
Default: 1.73220000E+000 [angstrom^-1]
Usage: lambda2 {real}

Description: Defines the lambda2 parameter of Tersoff potential

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LAMBDA3

Type: real
Default: 1.73220000E+000 [angstrom^-1]
Usage: lambda3 {real}

Description: Defines the lambda3 parameter of Tersoff potential

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Type: real
Default: 7.87340000E-001
Usage: n {real}

Description: Defines the n parameter of Tersoff potential

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RCUT

Type: real
Default: [angstrom]
Usage: RCUT {real}

Description: Defines the cutoff parameter of the tersoff potential. This parameter is in principle already defined by the values of bigD and bigR. But it is necessary to define it when using the tersoff in conjunction with other potentials (for the same atomic pair) in order to have the same consistent definition of RCUT for all potentials.

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