Element = Lattice = Model = Element: Ni
Lattice: hcp
Model: EAM_Dynamo_PurjaPun_Mishin_NiAl__MO_751354403791_004
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: -4.339268
Iterations: 34
Function evaluations: 72
Tmp Lattice Constants: [2.49774157]
Tmp Energy: -4.33926763215
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -4.339268
Iterations: 33
Function evaluations: 72
Tmp Lattice Constants: [2.49774162]
Tmp Energy: -4.33926763215
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -4.339268
Iterations: 32
Function evaluations: 68
Tmp Lattice Constants: [2.49774158]
Tmp Energy: -4.33926763215
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -4.339268
Iterations: 34
Function evaluations: 72
Tmp Lattice Constants: [2.49774159]
Tmp Energy: -4.33926763215
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -4.339268
Iterations: 36
Function evaluations: 80
Tmp Lattice Constants: [2.49774158]
Tmp Energy: -4.33926763215
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.497741568088532, 3.2630359206165496]
Optimization terminated successfully.
Current function value: -4.346880
Iterations: 70
Function evaluations: 150
Tmp Lattice Constants: [2.47208931 4.19378938]
Tmp Energy: -4.34688012954
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.497741568088532, 3.4669756656550836]
Optimization terminated successfully.
Current function value: -4.346880
Iterations: 74
Function evaluations: 155
Tmp Lattice Constants: [2.47208929 4.19378934]
Tmp Energy: -4.34688012954
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.497741568088532, 3.670915410693618]
Optimization terminated successfully.
Current function value: -4.346880
Iterations: 73
Function evaluations: 159
Tmp Lattice Constants: [2.47208931 4.1937894 ]
Tmp Energy: -4.34688012954
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.497741568088532, 3.8748551557321522]
Optimization terminated successfully.
Current function value: -4.346880
Iterations: 68
Function evaluations: 149
Tmp Lattice Constants: [2.47208932 4.19378944]
Tmp Energy: -4.34688012954
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.497741568088532, 4.078794900770687]
Optimization terminated successfully.
Current function value: -4.346880
Iterations: 66
Function evaluations: 138
Tmp Lattice Constants: [2.47208932 4.1937894 ]
Tmp Energy: -4.34688012954
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.497741568088532, 4.282734645809222]
Optimization terminated successfully.
Current function value: -4.346880
Iterations: 66
Function evaluations: 148
Tmp Lattice Constants: [2.47208931 4.1937894 ]
Tmp Energy: -4.34688012954
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.497741568088532, 4.486674390847756]
Optimization terminated successfully.
Current function value: -4.346880
Iterations: 73
Function evaluations: 156
Tmp Lattice Constants: [2.47208932 4.19378941]
Tmp Energy: -4.34688012954
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.497741568088532, 4.690614135886289]
Optimization terminated successfully.
Current function value: -4.346880
Iterations: 68
Function evaluations: 147
Tmp Lattice Constants: [2.47208931 4.19378943]
Tmp Energy: -4.34688012954
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.497741568088532, 4.894553880924824]
Optimization terminated successfully.
Current function value: -4.346880
Iterations: 70
Function evaluations: 151
Tmp Lattice Constants: [2.4720893 4.19378942]
Tmp Energy: -4.34688012954
--------
Lattice Constants: [2.47208932 4.19378941]
Energy: -4.34688012954
Lattice Constants: 2.4720893165 4.19378941151
[
{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt"
"instance-id" 1
"cauchy-stress" {
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{
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"instance-id" 2
"cohesive-free-energy" {
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]