Element = Lattice = Model = Element: Tl
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: -4.454404
         Iterations: 36
         Function evaluations: 79
Tmp Lattice Constants: [2.86368768]
Tmp Energy: -4.45440403322
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
         Current function value: -4.454404
         Iterations: 36
         Function evaluations: 76
Tmp Lattice Constants: [2.8636877]
Tmp Energy: -4.45440403322
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
         Current function value: -4.454404
         Iterations: 34
         Function evaluations: 73
Tmp Lattice Constants: [2.8636877]
Tmp Energy: -4.45440403322
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
         Current function value: -4.454404
         Iterations: 32
         Function evaluations: 70
Tmp Lattice Constants: [2.86368768]
Tmp Energy: -4.45440403322
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
         Current function value: -4.454404
         Iterations: 33
         Function evaluations: 71
Tmp Lattice Constants: [2.8636877]
Tmp Energy: -4.45440403322
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.8636876821517965, 3.7411059221148584]
Optimization terminated successfully.
         Current function value: -4.525694
         Iterations: 74
         Function evaluations: 160
Tmp Lattice Constants: [2.80661075 4.82729308]
Tmp Energy: -4.52569384707
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.8636876821517965, 3.974925042247037]
Optimization terminated successfully.
         Current function value: -4.525694
         Iterations: 77
         Function evaluations: 162
Tmp Lattice Constants: [2.80661075 4.82729297]
Tmp Energy: -4.52569384707
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.8636876821517965, 4.208744162379216]
Optimization terminated successfully.
         Current function value: -4.525694
         Iterations: 74
         Function evaluations: 149
Tmp Lattice Constants: [2.80661076 4.82729308]
Tmp Energy: -4.52569384707
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.8636876821517965, 4.4425632825113945]
Optimization terminated successfully.
         Current function value: -4.525694
         Iterations: 68
         Function evaluations: 147
Tmp Lattice Constants: [2.80661077 4.82729304]
Tmp Energy: -4.52569384707
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.8636876821517965, 4.676382402643573]
Optimization terminated successfully.
         Current function value: -4.525694
         Iterations: 64
         Function evaluations: 137
Tmp Lattice Constants: [2.80661078 4.82729313]
Tmp Energy: -4.52569384707
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.8636876821517965, 4.910201522775751]
Optimization terminated successfully.
         Current function value: -4.525694
         Iterations: 61
         Function evaluations: 134
Tmp Lattice Constants: [2.80661077 4.82729294]
Tmp Energy: -4.52569384707
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.8636876821517965, 5.144020642907931]
Optimization terminated successfully.
         Current function value: -4.525694
         Iterations: 67
         Function evaluations: 151
Tmp Lattice Constants: [2.80661075 4.82729307]
Tmp Energy: -4.52569384707
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.8636876821517965, 5.377839763040108]
Optimization terminated successfully.
         Current function value: -4.525694
         Iterations: 75
         Function evaluations: 160
Tmp Lattice Constants: [2.80661076 4.82729303]
Tmp Energy: -4.52569384707
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.8636876821517965, 5.611658883172288]
Optimization terminated successfully.
         Current function value: -4.525694
         Iterations: 74
         Function evaluations: 158
Tmp Lattice Constants: [2.80661078 4.82729306]
Tmp Energy: -4.52569384707
--------
Lattice Constants: [2.80661078 4.82729306]
Energy: -4.52569384707
Lattice Constants: 2.8066107804 4.82729305561
[
    {
        "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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                0.0 
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            ] 
            "source-unit" "GPa"
        } 
        "short-name" {
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        } 
        "species" {
            "source-value" [
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        } 
        "a" {
            "source-value" 2.8066107804030547 
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        } 
        "c" {
            "source-value" 4.827293055607142 
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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" 4.525693847073377 
            "source-unit" "eV"
        } 
        "short-name" {
            "source-value" [
                "hcp"
            ]
        } 
        "species" {
            "source-value" [
                "Tl" 
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        } 
        "a" {
            "source-value" 2.8066107804030547 
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            "source-value" 4.827293055607142 
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        "basis-atom-coordinates" {
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        } 
        "space-group" {
            "source-value" "P63/mmc"
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        "temperature" {
            "source-value" 0 
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        }
    }
]