Section TERSOFF

• This section specifies the input parameters for Tersoff potential type.

• Section path: CP2K_INPUT / FORCE_EVAL / MM / FORCEFIELD / NONBONDED / TERSOFF

• This section can be repeated and cannot be optional.

• This section cites the following reference: [TERSOFF1988]

• Subsections

  • none

• Keywords

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

• Keyword descriptions

  A
  	A {REAL}
  	Defines the A parameter of Tersoff potential
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.83080000E+03
  	Default unit: [eV]

  ALPHA
  	ALPHA {REAL}
  	Defines the alpha parameter of Tersoff potential
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00

  ATOMS
  	ATOMS {KIND1} {KIND2}
  	Defines the atomic kind involved in the nonbond potential
  	This required keyword cannot be repeated and it expects precisely 2 words.

  B
  	B {REAL}
  	Defines the B parameter of Tersoff potential
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 4.71180000E+02
  	Default unit: [eV]

  BETA
  	BETA {REAL}
  	Defines the beta parameter of Tersoff potential
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.09990000E-06

  BIGD
  	BIGD {REAL}
  	Defines the D parameter of Tersoff potential
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.50000000E-01
  	Default unit: [angstrom]

  BIGR
  	BIGR {REAL}
  	Defines the bigR parameter of Tersoff potential
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.85000000E+00
  	Default unit: [angstrom]

  C
  	C {REAL}
  	Defines the c parameter of Tersoff potential
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00390000E+05

  D
  	D {REAL}
  	Defines the d parameter of Tersoff potential
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.62180000E+01

  H
  	H {REAL}
  	Defines the h parameter of Tersoff potential
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: -5.98260000E-01

  LAMBDA1
  	LAMBDA1 {REAL}
  	Defines the lambda1 parameter of Tersoff potential
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.47990000E+00
  	Default unit: [angstrom^-1]

  LAMBDA2
  	LAMBDA2 {REAL}
  	Defines the lambda2 parameter of Tersoff potential
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.73220000E+00
  	Default unit: [angstrom^-1]

  LAMBDA3
  	LAMBDA3 {REAL}
  	Defines the lambda3 parameter of Tersoff potential
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.73220000E+00
  	Default unit: [angstrom^-1]

  N
  	N {REAL}
  	Defines the n parameter of Tersoff potential
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 7.87340000E-01

  RCUT
  	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 conjuction with other potentials (for the same atomic pair) in order to have the same consistent definition of RCUT for all potentials.
  	This required keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]