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