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

A: real = 1.83080000E+003 [eV]

Usage: A {real}

Defines the A parameter of Tersoff potential [Edit on GitHub]

ALPHA: real = 0.00000000E+000

Usage: alpha {real}

Defines the alpha parameter of Tersoff potential [Edit on GitHub]

ATOMS: string[2]

Usage: ATOMS {KIND1} {KIND2}

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

B: real = 4.71180000E+002 [eV]

Usage: B {real}

Defines the B parameter of Tersoff potential [Edit on GitHub]

BETA: real = 1.09990000E-006

Usage: beta {real}

Defines the beta parameter of Tersoff potential [Edit on GitHub]

BIGD: real = 1.50000000E-001 [angstrom]

Usage: bigD {real}

Defines the D parameter of Tersoff potential [Edit on GitHub]

BIGR: real = 2.85000000E+000 [angstrom]

Usage: bigR {real}

Defines the bigR parameter of Tersoff potential [Edit on GitHub]

C: real = 1.00390000E+005

Usage: c {real}

Defines the c parameter of Tersoff potential [Edit on GitHub]

D: real = 1.62180000E+001

Usage: d {real}

Defines the d parameter of Tersoff potential [Edit on GitHub]

H: real = -5.98260000E-001

Usage: h {real}

Defines the h parameter of Tersoff potential [Edit on GitHub]

LAMBDA1: real = 2.47990000E+000 [angstrom^-1]

Usage: lambda1 {real}

Defines the lambda1 parameter of Tersoff potential [Edit on GitHub]

LAMBDA2: real = 1.73220000E+000 [angstrom^-1]

Usage: lambda2 {real}

Defines the lambda2 parameter of Tersoff potential [Edit on GitHub]

LAMBDA3: real = 1.73220000E+000 [angstrom^-1]

Usage: lambda3 {real}

Defines the lambda3 parameter of Tersoff potential [Edit on GitHub]

N: real = 7.87340000E-001

Usage: n {real}

Defines the n parameter of Tersoff potential [Edit on GitHub]

RCUT: real = [angstrom]

Usage: RCUT {real}

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. [Edit on GitHub]