Element = Lattice = Model = Element: Sc
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: -12.742153
Iterations: 38
Function evaluations: 81
Tmp Lattice Constants: [3.35742693]
Tmp Energy: -12.74215262
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -12.742153
Iterations: 38
Function evaluations: 81
Tmp Lattice Constants: [3.35742697]
Tmp Energy: -12.74215262
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -12.742153
Iterations: 37
Function evaluations: 79
Tmp Lattice Constants: [3.35742697]
Tmp Energy: -12.74215262
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -12.742153
Iterations: 35
Function evaluations: 76
Tmp Lattice Constants: [3.35742697]
Tmp Energy: -12.74215262
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -12.742153
Iterations: 33
Function evaluations: 71
Tmp Lattice Constants: [3.35742697]
Tmp Energy: -12.74215262
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [3.3574269711971283, 4.386124228315178]
Optimization terminated successfully.
Current function value: -12.946082
Iterations: 77
Function evaluations: 159
Tmp Lattice Constants: [3.2905092 5.65958485]
Tmp Energy: -12.9460823995
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [3.3574269711971283, 4.660256992584877]
Optimization terminated successfully.
Current function value: -12.946082
Iterations: 81
Function evaluations: 163
Tmp Lattice Constants: [3.29050919 5.65958487]
Tmp Energy: -12.9460823995
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [3.3574269711971283, 4.934389756854576]
Optimization terminated successfully.
Current function value: -12.946082
Iterations: 73
Function evaluations: 156
Tmp Lattice Constants: [3.29050919 5.65958491]
Tmp Energy: -12.9460823995
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [3.3574269711971283, 5.208522521124274]
Optimization terminated successfully.
Current function value: -12.946082
Iterations: 67
Function evaluations: 140
Tmp Lattice Constants: [3.29050918 5.65958494]
Tmp Energy: -12.9460823995
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [3.3574269711971283, 5.482655285393973]
Optimization terminated successfully.
Current function value: -12.946082
Iterations: 66
Function evaluations: 140
Tmp Lattice Constants: [3.29050918 5.6595849 ]
Tmp Energy: -12.9460823995
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [3.3574269711971283, 5.756788049663672]
Optimization terminated successfully.
Current function value: -12.946082
Iterations: 66
Function evaluations: 148
Tmp Lattice Constants: [3.29050917 5.6595849 ]
Tmp Energy: -12.9460823995
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [3.3574269711971283, 6.0309208139333705]
Optimization terminated successfully.
Current function value: -12.946082
Iterations: 71
Function evaluations: 153
Tmp Lattice Constants: [3.29050918 5.65958495]
Tmp Energy: -12.9460823995
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [3.3574269711971283, 6.3050535782030686]
Optimization terminated successfully.
Current function value: -12.946082
Iterations: 71
Function evaluations: 158
Tmp Lattice Constants: [3.29050918 5.659585 ]
Tmp Energy: -12.9460823995
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [3.3574269711971283, 6.5791863424727675]
Optimization terminated successfully.
Current function value: -12.946082
Iterations: 74
Function evaluations: 153
Tmp Lattice Constants: [3.29050917 5.65958498]
Tmp Energy: -12.9460823995
--------
Lattice Constants: [3.29050918 5.65958495]
Energy: -12.9460823995
Lattice Constants: 3.29050917518 5.65958495497
[
{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt"
"instance-id" 1
"cauchy-stress" {
"source-value" [
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0.0
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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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}
"species" {
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"a" {
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}
]