Element = Lattice = Model = Element: Nb
Lattice: hcp
Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
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: -43.951973
Iterations: 37
Function evaluations: 81
Tmp Lattice Constants: [3.19003079]
Tmp Energy: -43.951972971652026
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -43.951973
Iterations: 36
Function evaluations: 77
Tmp Lattice Constants: [3.1900308]
Tmp Energy: -43.951972971651934
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -43.951973
Iterations: 35
Function evaluations: 78
Tmp Lattice Constants: [3.19003075]
Tmp Energy: -43.951972971651706
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -43.951973
Iterations: 34
Function evaluations: 74
Tmp Lattice Constants: [3.1900308]
Tmp Energy: -43.951972971652125
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -43.951973
Iterations: 32
Function evaluations: 69
Tmp Lattice Constants: [3.19003079]
Tmp Energy: -43.951972971651976
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [3.190030797506917, 4.167438782749672]
Optimization terminated successfully.
Current function value: -43.951973
Iterations: 76
Function evaluations: 165
Tmp Lattice Constants: [3.19000957 5.20936774]
Tmp Energy: -43.951973047366536
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [3.190030797506917, 4.427903706671526]
Optimization terminated successfully.
Current function value: -43.951973
Iterations: 72
Function evaluations: 155
Tmp Lattice Constants: [3.19000959 5.20936774]
Tmp Energy: -43.95197304736652
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [3.190030797506917, 4.688368630593381]
Optimization terminated successfully.
Current function value: -43.951973
Iterations: 71
Function evaluations: 151
Tmp Lattice Constants: [3.19000957 5.20936777]
Tmp Energy: -43.9519730473665
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [3.190030797506917, 4.948833554515235]
Optimization terminated successfully.
Current function value: -43.951973
Iterations: 70
Function evaluations: 150
Tmp Lattice Constants: [3.19000961 5.20936773]
Tmp Energy: -43.95197304736643
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [3.190030797506917, 5.2092984784370895]
Optimization terminated successfully.
Current function value: -43.951973
Iterations: 66
Function evaluations: 145
Tmp Lattice Constants: [3.19000959 5.20936776]
Tmp Energy: -43.95197304736652
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [3.190030797506917, 5.469763402358944]
Optimization terminated successfully.
Current function value: -43.951973
Iterations: 75
Function evaluations: 158
Tmp Lattice Constants: [3.19000958 5.20936767]
Tmp Energy: -43.95197304736643
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [3.190030797506917, 5.730228326280799]
Optimization terminated successfully.
Current function value: -43.951973
Iterations: 75
Function evaluations: 158
Tmp Lattice Constants: [3.19000959 5.20936777]
Tmp Energy: -43.9519730473665
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [3.190030797506917, 5.990693250202653]
Optimization terminated successfully.
Current function value: -43.951973
Iterations: 76
Function evaluations: 157
Tmp Lattice Constants: [3.19000961 5.20936767]
Tmp Energy: -43.95197304736643
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [3.190030797506917, 6.251158174124507]
Optimization terminated successfully.
Current function value: -43.951973
Iterations: 76
Function evaluations: 164
Tmp Lattice Constants: [3.1900096 5.20936786]
Tmp Energy: -43.95197304736626
--------
Lattice Constants: [3.19000957 5.20936774]
Energy: -43.951973047366536
Lattice Constants: 3.1900095662824546 5.2093677391348825
[
{
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"instance-id" 1
"cauchy-stress" {
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{
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"instance-id" 2
"cohesive-free-energy" {
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