Element = Lattice = Model = Element: Ni
Lattice: hcp
Model: IMD_EAM_Schopf_AlNiCo_B__MO_128037485276_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: -4.016016
Iterations: 38
Function evaluations: 82
Tmp Lattice Constants: [ 4.50237796]
Tmp Energy: -4.01601570775
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -4.016016
Iterations: 41
Function evaluations: 88
Tmp Lattice Constants: [ 4.5023779]
Tmp Energy: -4.01601570775
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -4.016016
Iterations: 39
Function evaluations: 85
Tmp Lattice Constants: [ 4.5023779]
Tmp Energy: -4.01601570775
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -4.016016
Iterations: 39
Function evaluations: 85
Tmp Lattice Constants: [ 4.50237794]
Tmp Energy: -4.01601570775
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -4.016016
Iterations: 38
Function evaluations: 80
Tmp Lattice Constants: [ 4.50237798]
Tmp Energy: -4.01601570775
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [4.5023779437178808, 5.8818819153440884]
Optimization terminated successfully.
Current function value: -4.018199
Iterations: 74
Function evaluations: 157
Tmp Lattice Constants: [ 4.46216681 7.49693935]
Tmp Energy: -4.01819864496
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [4.5023779437178808, 6.2494995350530935]
Optimization terminated successfully.
Current function value: -4.018199
Iterations: 75
Function evaluations: 161
Tmp Lattice Constants: [ 4.46216684 7.4969393 ]
Tmp Energy: -4.01819864496
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [4.5023779437178808, 6.6171171547620995]
Optimization terminated successfully.
Current function value: -4.018199
Iterations: 74
Function evaluations: 155
Tmp Lattice Constants: [ 4.46216679 7.49693931]
Tmp Energy: -4.01819864496
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [4.5023779437178808, 6.9847347744711046]
Optimization terminated successfully.
Current function value: -4.018199
Iterations: 68
Function evaluations: 151
Tmp Lattice Constants: [ 4.4621668 7.49693938]
Tmp Energy: -4.01819864496
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [4.5023779437178808, 7.3523523941801106]
Optimization terminated successfully.
Current function value: -4.018199
Iterations: 70
Function evaluations: 149
Tmp Lattice Constants: [ 4.46216686 7.49693934]
Tmp Energy: -4.01819864496
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [4.5023779437178808, 7.7199700138891165]
Optimization terminated successfully.
Current function value: -4.018199
Iterations: 69
Function evaluations: 152
Tmp Lattice Constants: [ 4.46216685 7.49693933]
Tmp Energy: -4.01819864496
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [4.5023779437178808, 8.0875876335981225]
Optimization terminated successfully.
Current function value: -4.018199
Iterations: 73
Function evaluations: 159
Tmp Lattice Constants: [ 4.46216684 7.49693928]
Tmp Energy: -4.01819864496
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [4.5023779437178808, 8.4552052533071258]
Optimization terminated successfully.
Current function value: -4.018199
Iterations: 67
Function evaluations: 148
Tmp Lattice Constants: [ 4.46216688 7.49693944]
Tmp Energy: -4.01819864496
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [4.5023779437178808, 8.8228228730161327]
Optimization terminated successfully.
Current function value: -4.018199
Iterations: 77
Function evaluations: 164
Tmp Lattice Constants: [ 4.46216688 7.49693931]
Tmp Energy: -4.01819864496
--------
Lattice Constants: [ 4.46216686 7.49693934]
Energy: -4.01819864496
Lattice Constants: 4.46216686059 7.49693934094
[
{
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"instance-id" 1
"cauchy-stress" {
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{
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