Element = Lattice = Model = Element: Ra
Lattice: hcp
Model: LennardJones612_UniversalShifted__MO_959249795837_002
Relaxation with c/a ratio fixed
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.0]
Creating new atoms: (1, 1, 1)
Optimization terminated successfully.
Current function value: -13.199111
Iterations: 38
Function evaluations: 80
Tmp Lattice Constants: [4.36464617]
Tmp Energy: -13.1991105593
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -13.199111
Iterations: 40
Function evaluations: 85
Tmp Lattice Constants: [4.36464613]
Tmp Energy: -13.1991105593
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -13.199111
Iterations: 40
Function evaluations: 85
Tmp Lattice Constants: [4.36464617]
Tmp Energy: -13.1991105593
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -13.199111
Iterations: 37
Function evaluations: 80
Tmp Lattice Constants: [4.36464615]
Tmp Energy: -13.1991105593
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -13.199111
Iterations: 38
Function evaluations: 84
Tmp Lattice Constants: [4.36464615]
Tmp Energy: -13.1991105593
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [4.364646169589832, 5.7019498790870315]
Optimization terminated successfully.
Current function value: -13.410354
Iterations: 73
Function evaluations: 159
Tmp Lattice Constants: [4.27765324 7.35744551]
Tmp Energy: -13.4103535463
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [4.364646169589832, 6.05832174652997]
Optimization terminated successfully.
Current function value: -13.410354
Iterations: 78
Function evaluations: 160
Tmp Lattice Constants: [4.27765324 7.35744535]
Tmp Energy: -13.4103535463
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [4.364646169589832, 6.41469361397291]
Optimization terminated successfully.
Current function value: -13.410354
Iterations: 71
Function evaluations: 150
Tmp Lattice Constants: [4.27765321 7.35744545]
Tmp Energy: -13.4103535463
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [4.364646169589832, 6.771065481415849]
Optimization terminated successfully.
Current function value: -13.410354
Iterations: 69
Function evaluations: 149
Tmp Lattice Constants: [4.27765327 7.35744547]
Tmp Energy: -13.4103535463
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [4.364646169589832, 7.1274373488587885]
Optimization terminated successfully.
Current function value: -13.410354
Iterations: 65
Function evaluations: 142
Tmp Lattice Constants: [4.27765322 7.35744553]
Tmp Energy: -13.4103535463
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [4.364646169589832, 7.4838092163017285]
Optimization terminated successfully.
Current function value: -13.410354
Iterations: 68
Function evaluations: 149
Tmp Lattice Constants: [4.27765321 7.3574455 ]
Tmp Energy: -13.4103535463
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [4.364646169589832, 7.840181083744668]
Optimization terminated successfully.
Current function value: -13.410354
Iterations: 71
Function evaluations: 153
Tmp Lattice Constants: [4.27765322 7.35744559]
Tmp Energy: -13.4103535463
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [4.364646169589832, 8.196552951187606]
Optimization terminated successfully.
Current function value: -13.410354
Iterations: 74
Function evaluations: 157
Tmp Lattice Constants: [4.27765323 7.35744553]
Tmp Energy: -13.4103535463
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [4.364646169589832, 8.552924818630546]
Optimization terminated successfully.
Current function value: -13.410354
Iterations: 74
Function evaluations: 158
Tmp Lattice Constants: [4.27765318 7.35744545]
Tmp Energy: -13.4103535463
--------
Lattice Constants: [4.27765322 7.35744553]
Energy: -13.4103535463
Lattice Constants: 4.27765322437 7.35744553064
[
{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt"
"instance-id" 1
"cauchy-stress" {
"source-value" [
0.0
0.0
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"source-unit" "GPa"
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"short-name" {
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}
}
{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal"
"instance-id" 2
"cohesive-free-energy" {
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"source-unit" "eV"
}
"short-name" {
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}
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}
]