Element = Lattice = Model = Element: Ni
Lattice: hcp
Model: EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_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: -4.333808
Iterations: 35
Function evaluations: 76
Tmp Lattice Constants: [ 2.48820736]
Tmp Energy: -4.33380777004
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -4.333808
Iterations: 33
Function evaluations: 71
Tmp Lattice Constants: [ 2.48820739]
Tmp Energy: -4.33380777004
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -4.333808
Iterations: 32
Function evaluations: 71
Tmp Lattice Constants: [ 2.48820742]
Tmp Energy: -4.33380777004
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -4.333808
Iterations: 34
Function evaluations: 74
Tmp Lattice Constants: [ 2.48820742]
Tmp Energy: -4.33380777004
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -4.333808
Iterations: 35
Function evaluations: 74
Tmp Lattice Constants: [ 2.48820739]
Tmp Energy: -4.33380777004
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.4882073850487361, 3.2505805160502579]
Optimization terminated successfully.
Current function value: -4.348329
Iterations: 73
Function evaluations: 158
Tmp Lattice Constants: [ 2.4528814 4.18111915]
Tmp Energy: -4.34832852602
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.4882073850487361, 3.4537417983033984]
Optimization terminated successfully.
Current function value: -4.348329
Iterations: 75
Function evaluations: 149
Tmp Lattice Constants: [ 2.45288142 4.18111909]
Tmp Energy: -4.34832852602
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.4882073850487361, 3.6569030805565399]
Optimization terminated successfully.
Current function value: -4.348329
Iterations: 67
Function evaluations: 151
Tmp Lattice Constants: [ 2.45288145 4.18111906]
Tmp Energy: -4.34832852602
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.4882073850487361, 3.8600643628096805]
Optimization terminated successfully.
Current function value: -4.348329
Iterations: 66
Function evaluations: 145
Tmp Lattice Constants: [ 2.45288145 4.18111908]
Tmp Energy: -4.34832852602
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.4882073850487361, 4.0632256450628219]
Optimization terminated successfully.
Current function value: -4.348329
Iterations: 68
Function evaluations: 144
Tmp Lattice Constants: [ 2.45288141 4.18111904]
Tmp Energy: -4.34832852602
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.4882073850487361, 4.2663869273159634]
Optimization terminated successfully.
Current function value: -4.348329
Iterations: 67
Function evaluations: 145
Tmp Lattice Constants: [ 2.45288142 4.18111913]
Tmp Energy: -4.34832852602
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.4882073850487361, 4.4695482095691048]
Optimization terminated successfully.
Current function value: -4.348329
Iterations: 74
Function evaluations: 160
Tmp Lattice Constants: [ 2.45288143 4.18111903]
Tmp Energy: -4.34832852602
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.4882073850487361, 4.6727094918222445]
Optimization terminated successfully.
Current function value: -4.348329
Iterations: 70
Function evaluations: 151
Tmp Lattice Constants: [ 2.45288144 4.18111913]
Tmp Energy: -4.34832852602
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.4882073850487361, 4.8758707740753859]
Optimization terminated successfully.
Current function value: -4.348329
Iterations: 77
Function evaluations: 160
Tmp Lattice Constants: [ 2.45288141 4.18111909]
Tmp Energy: -4.34832852602
--------
Lattice Constants: [ 2.4528814 4.18111915]
Energy: -4.34832852602
Lattice Constants: 2.45288140314 4.18111914719
[
{
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"instance-id" 1
"cauchy-stress" {
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