The CP2K project : input section TERSOFF

Section TERSOFF

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%MM%FORCEFIELD%NONBONDED%TERSOFF.

This section specifies the input parameters for Tersoff potential type. This section can be repeated and can not be optional.

This section cites following reference: [TERSOFF1988]

Subsections

None

Section keywords

Keyword descriptions

ATOMS
ATOMS {KIND1} {KIND2}
Defines the atomic kind involved in the nonbond potential
This required keyword expects precisely 2 words
A
A {real}
Defines the A parameter of Tersoff potential
This optional keyword expects a real. Default unit: [eV], default value: 1.8308000000000002E+03 eV
B
B {real}
Defines the B parameter of Tersoff potential
This optional keyword expects a real. Default unit: [eV], default value: 4.7117999999999995E+02 eV
LAMBDA1
lambda1 {real}
Defines the lambda1 parameter of Tersoff potential
This optional keyword expects a real. Default unit: [angstrom^-1], default value: 2.4799000000000002E+00 angstrom^-1
LAMBDA2
lambda2 {real}
Defines the lambda2 parameter of Tersoff potential
This optional keyword expects a real. Default unit: [angstrom^-1], default value: 1.7322000000000000E+00 angstrom^-1
ALPHA
alpha {real}
Defines the alpha parameter of Tersoff potential
This optional keyword expects a real. Default value: 0.0000000000000000E+00
BETA
beta {real}
Defines the beta parameter of Tersoff potential
This optional keyword expects a real. Default unit: [], default value: 1.0999000000000000E-06
N
n {real}
Defines the n parameter of Tersoff potential
This optional keyword expects a real. Default unit: [], default value: 7.8734000000000004E-01
C
c {real}
Defines the c parameter of Tersoff potential
This optional keyword expects a real. Default unit: [], default value: 1.0039000000000000E+05
D
d {real}
Defines the d parameter of Tersoff potential
This optional keyword expects a real. Default unit: [], default value: 1.6218000000000000E+01
H
h {real}
Defines the h parameter of Tersoff potential
This optional keyword expects a real. Default unit: [], default value: -5.9826000000000001E-01
LAMBDA3
lambda3 {real}
Defines the lambda3 parameter of Tersoff potential
This optional keyword expects a real. Default unit: [angstrom^-1], default value: 1.7322000000000000E+00 angstrom^-1
BIGR
bigR {real}
Defines the bigR parameter of Tersoff potential
This optional keyword expects a real. Default unit: [angstrom], default value: 2.8500000000000001E+00 angstrom
BIGD
bigD {real}
Defines the D parameter of Tersoff potential
This optional keyword expects a real. Default unit: [angstrom], default value: 1.4999999999999999E-01 angstrom
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 expects a real. Default unit: [angstrom].


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