Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_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: -4.157407
Iterations: 34
Function evaluations: 74
Tmp Lattice Constants: [2.55332222]
Tmp Energy: -4.157407009038723
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -4.157407
Iterations: 34
Function evaluations: 74
Tmp Lattice Constants: [2.55332222]
Tmp Energy: -4.157407009038717
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -4.157407
Iterations: 32
Function evaluations: 69
Tmp Lattice Constants: [2.5533222]
Tmp Energy: -4.1574070090387085
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -4.157407
Iterations: 34
Function evaluations: 73
Tmp Lattice Constants: [2.55332225]
Tmp Energy: -4.157407009038713
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -4.157407
Iterations: 34
Function evaluations: 74
Tmp Lattice Constants: [2.55332222]
Tmp Energy: -4.157407009038734
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.553322224318981, 3.335646185861159]
Optimization terminated successfully.
Current function value: -4.157408
Iterations: 73
Function evaluations: 150
Tmp Lattice Constants: [2.55305884 4.17041582]
Tmp Energy: -4.157407717174833
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.553322224318981, 3.544124072477481]
Optimization terminated successfully.
Current function value: -4.157408
Iterations: 67
Function evaluations: 147
Tmp Lattice Constants: [2.55305886 4.17041578]
Tmp Energy: -4.157407717174832
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.553322224318981, 3.752601959093804]
Optimization terminated successfully.
Current function value: -4.157408
Iterations: 68
Function evaluations: 148
Tmp Lattice Constants: [2.55305887 4.17041573]
Tmp Energy: -4.157407717174825
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.553322224318981, 3.9610798457101257]
Optimization terminated successfully.
Current function value: -4.157408
Iterations: 68
Function evaluations: 143
Tmp Lattice Constants: [2.55305883 4.1704158 ]
Tmp Energy: -4.15740771717483
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.553322224318981, 4.1695577323264486]
Optimization terminated successfully.
Current function value: -4.157408
Iterations: 64
Function evaluations: 137
Tmp Lattice Constants: [2.55305888 4.17041573]
Tmp Energy: -4.157407717174832
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.553322224318981, 4.378035618942771]
Optimization terminated successfully.
Current function value: -4.157408
Iterations: 68
Function evaluations: 147
Tmp Lattice Constants: [2.55305889 4.17041586]
Tmp Energy: -4.157407717174823
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.553322224318981, 4.586513505559094]
Optimization terminated successfully.
Current function value: -4.157408
Iterations: 72
Function evaluations: 156
Tmp Lattice Constants: [2.55305889 4.17041573]
Tmp Energy: -4.157407717174837
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.553322224318981, 4.794991392175415]
Optimization terminated successfully.
Current function value: -4.157408
Iterations: 72
Function evaluations: 154
Tmp Lattice Constants: [2.55305885 4.17041584]
Tmp Energy: -4.157407717174836
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.553322224318981, 5.003469278791738]
Optimization terminated successfully.
Current function value: -4.157408
Iterations: 71
Function evaluations: 153
Tmp Lattice Constants: [2.55305887 4.17041576]
Tmp Energy: -4.1574077171748325
--------
Lattice Constants: [2.55305889 4.17041573]
Energy: -4.157407717174837
Lattice Constants: 2.5530588878088865 4.170415733943649
[
{
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"instance-id" 1
"cauchy-stress" {
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{
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