Element = Lattice = Model = Element: Au
Lattice: hcp
Model: EAM_Dynamo_Zhakhovsky_2009_Au__MO_173248269481_000
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: -3.810401
Iterations: 37
Function evaluations: 78
Tmp Lattice Constants: [2.87445881]
Tmp Energy: -3.810401387925067
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -3.810401
Iterations: 35
Function evaluations: 74
Tmp Lattice Constants: [2.87445881]
Tmp Energy: -3.810401387925067
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -3.810401
Iterations: 36
Function evaluations: 79
Tmp Lattice Constants: [2.87445882]
Tmp Energy: -3.810401387925073
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -3.810401
Iterations: 33
Function evaluations: 69
Tmp Lattice Constants: [2.87445882]
Tmp Energy: -3.8104013879250695
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -3.810401
Iterations: 33
Function evaluations: 73
Tmp Lattice Constants: [2.87445881]
Tmp Energy: -3.810401387925067
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.8744588213739917, 3.7551772794710487]
Optimization terminated successfully.
Current function value: -3.810402
Iterations: 80
Function evaluations: 162
Tmp Lattice Constants: [2.87476985 4.69295832]
Tmp Energy: -3.810401866881656
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.8744588213739917, 3.9898758594379893]
Optimization terminated successfully.
Current function value: -3.810402
Iterations: 72
Function evaluations: 153
Tmp Lattice Constants: [2.87476981 4.69295851]
Tmp Energy: -3.8104018668816515
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.8744588213739917, 4.22457443940493]
Optimization terminated successfully.
Current function value: -3.810402
Iterations: 69
Function evaluations: 148
Tmp Lattice Constants: [2.87476981 4.69295854]
Tmp Energy: -3.810401866881652
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.8744588213739917, 4.45927301937187]
Optimization terminated successfully.
Current function value: -3.810402
Iterations: 69
Function evaluations: 151
Tmp Lattice Constants: [2.87476983 4.6929584 ]
Tmp Energy: -3.810401866881654
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.8744588213739917, 4.693971599338811]
Optimization terminated successfully.
Current function value: -3.810402
Iterations: 69
Function evaluations: 150
Tmp Lattice Constants: [2.87476978 4.69295858]
Tmp Energy: -3.810401866881648
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.8744588213739917, 4.928670179305752]
Optimization terminated successfully.
Current function value: -3.810402
Iterations: 64
Function evaluations: 143
Tmp Lattice Constants: [2.87476984 4.69295858]
Tmp Energy: -3.8104018668816324
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.8744588213739917, 5.163368759272692]
Optimization terminated successfully.
Current function value: -3.810402
Iterations: 72
Function evaluations: 157
Tmp Lattice Constants: [2.87476987 4.6929584 ]
Tmp Energy: -3.810401866881645
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.8744588213739917, 5.398067339239632]
Optimization terminated successfully.
Current function value: -3.810402
Iterations: 72
Function evaluations: 153
Tmp Lattice Constants: [2.87476979 4.69295854]
Tmp Energy: -3.8104018668816497
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.8744588213739917, 5.632765919206573]
Optimization terminated successfully.
Current function value: -3.810402
Iterations: 79
Function evaluations: 165
Tmp Lattice Constants: [2.87476983 4.69295849]
Tmp Energy: -3.81040186688166
--------
Lattice Constants: [2.87476983 4.69295849]
Energy: -3.81040186688166
Lattice Constants: 2.8747698328530378 4.692958490356501
[
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"instance-id" 1
"cauchy-stress" {
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{
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"cohesive-free-energy" {
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