Element = Lattice = Model = Element: Bk
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: -9.725591
         Iterations: 37
         Function evaluations: 79
Tmp Lattice Constants: [3.31792336]
Tmp Energy: -9.72559136282
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
         Current function value: -9.725591
         Iterations: 39
         Function evaluations: 85
Tmp Lattice Constants: [3.31792338]
Tmp Energy: -9.72559136282
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
         Current function value: -9.725591
         Iterations: 37
         Function evaluations: 78
Tmp Lattice Constants: [3.3179234]
Tmp Energy: -9.72559136282
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
         Current function value: -9.725591
         Iterations: 37
         Function evaluations: 77
Tmp Lattice Constants: [3.31792339]
Tmp Energy: -9.72559136282
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
         Current function value: -9.725591
         Iterations: 34
         Function evaluations: 73
Tmp Lattice Constants: [3.31792336]
Tmp Energy: -9.72559136282
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [3.3179233986884356, 4.334516977294733]
Optimization terminated successfully.
         Current function value: -9.881243
         Iterations: 71
         Function evaluations: 155
Tmp Lattice Constants: [3.25179295 5.59299405]
Tmp Energy: -9.88124297833
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [3.3179233986884356, 4.605424288375653]
Optimization terminated successfully.
         Current function value: -9.881243
         Iterations: 78
         Function evaluations: 161
Tmp Lattice Constants: [3.25179296 5.59299406]
Tmp Energy: -9.88124297833
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [3.3179233986884356, 4.876331599456575]
Optimization terminated successfully.
         Current function value: -9.881243
         Iterations: 75
         Function evaluations: 155
Tmp Lattice Constants: [3.25179295 5.59299412]
Tmp Energy: -9.88124297833
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [3.3179233986884356, 5.147238910537495]
Optimization terminated successfully.
         Current function value: -9.881243
         Iterations: 67
         Function evaluations: 149
Tmp Lattice Constants: [3.25179295 5.59299409]
Tmp Energy: -9.88124297833
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [3.3179233986884356, 5.418146221618416]
Optimization terminated successfully.
         Current function value: -9.881243
         Iterations: 68
         Function evaluations: 144
Tmp Lattice Constants: [3.25179298 5.59299405]
Tmp Energy: -9.88124297833
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [3.3179233986884356, 5.6890535326993374]
Optimization terminated successfully.
         Current function value: -9.881243
         Iterations: 61
         Function evaluations: 135
Tmp Lattice Constants: [3.25179298 5.59299413]
Tmp Energy: -9.88124297833
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [3.3179233986884356, 5.959960843780259]
Optimization terminated successfully.
         Current function value: -9.881243
         Iterations: 75
         Function evaluations: 157
Tmp Lattice Constants: [3.25179296 5.59299414]
Tmp Energy: -9.88124297833
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [3.3179233986884356, 6.230868154861178]
Optimization terminated successfully.
         Current function value: -9.881243
         Iterations: 67
         Function evaluations: 149
Tmp Lattice Constants: [3.25179296 5.5929941 ]
Tmp Energy: -9.88124297833
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [3.3179233986884356, 6.501775465942099]
Optimization terminated successfully.
         Current function value: -9.881243
         Iterations: 76
         Function evaluations: 161
Tmp Lattice Constants: [3.25179297 5.59299403]
Tmp Energy: -9.88124297833
--------
Lattice Constants: [3.25179295 5.59299412]
Energy: -9.88124297833
Lattice Constants: 3.25179294722 5.59299412355
[
    {
        "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 
                0.0 
                0.0 
                0.0 
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            ] 
            "source-unit" "GPa"
        } 
        "short-name" {
            "source-value" [
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            ]
        } 
        "species" {
            "source-value" [
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        "a" {
            "source-value" 3.2517929472151126 
            "source-unit" "angstrom"
        } 
        "c" {
            "source-value" 5.59299412355108 
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                ] 
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            ]
        } 
        "space-group" {
            "source-value" "P63/mmc"
        } 
        "temperature" {
            "source-value" 0 
            "source-unit" "K"
        }
    } 
    {
        "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal" 
        "instance-id" 2 
        "cohesive-free-energy" {
            "source-value" 9.88124297833304 
            "source-unit" "eV"
        } 
        "short-name" {
            "source-value" [
                "hcp"
            ]
        } 
        "species" {
            "source-value" [
                "Bk" 
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            ]
        } 
        "a" {
            "source-value" 3.2517929472151126 
            "source-unit" "angstrom"
        } 
        "c" {
            "source-value" 5.59299412355108 
            "source-unit" "angstrom"
        } 
        "basis-atom-coordinates" {
            "source-value" [
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        } 
        "space-group" {
            "source-value" "P63/mmc"
        } 
        "temperature" {
            "source-value" 0 
            "source-unit" "K"
        }
    }
]