Element = Lattice = Model = Element: Ag
Lattice: hcp
Model: Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Ag__MO_137719994600_001
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: -2.732196
Iterations: 36
Function evaluations: 77
Tmp Lattice Constants: [ 2.91235022]
Tmp Energy: -2.73219623541
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -2.732196
Iterations: 35
Function evaluations: 74
Tmp Lattice Constants: [ 2.91235024]
Tmp Energy: -2.73219623541
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -2.732196
Iterations: 34
Function evaluations: 76
Tmp Lattice Constants: [ 2.91235021]
Tmp Energy: -2.73219623541
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -2.732196
Iterations: 32
Function evaluations: 69
Tmp Lattice Constants: [ 2.91235022]
Tmp Energy: -2.73219623541
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -2.732196
Iterations: 34
Function evaluations: 74
Tmp Lattice Constants: [ 2.91235022]
Tmp Energy: -2.73219623541
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.9123502239584926, 3.8046784005219303]
Optimization terminated successfully.
Current function value: -2.741605
Iterations: 75
Function evaluations: 160
Tmp Lattice Constants: [ 2.87710317 4.8659776 ]
Tmp Energy: -2.74160472418
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.9123502239584926, 4.0424708005545504]
Optimization terminated successfully.
Current function value: -2.741605
Iterations: 76
Function evaluations: 152
Tmp Lattice Constants: [ 2.87710317 4.86597761]
Tmp Energy: -2.74160472418
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.9123502239584926, 4.2802632005871715]
Optimization terminated successfully.
Current function value: -2.741605
Iterations: 71
Function evaluations: 151
Tmp Lattice Constants: [ 2.87710317 4.86597762]
Tmp Energy: -2.74160472418
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.9123502239584926, 4.5180556006197916]
Optimization terminated successfully.
Current function value: -2.741605
Iterations: 72
Function evaluations: 155
Tmp Lattice Constants: [ 2.87710317 4.86597761]
Tmp Energy: -2.74160472418
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.9123502239584926, 4.7558480006524126]
Optimization terminated successfully.
Current function value: -2.741605
Iterations: 68
Function evaluations: 150
Tmp Lattice Constants: [ 2.87710317 4.8659776 ]
Tmp Energy: -2.74160472418
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.9123502239584926, 4.9936404006850337]
Optimization terminated successfully.
Current function value: -2.741605
Iterations: 68
Function evaluations: 143
Tmp Lattice Constants: [ 2.87710314 4.86597765]
Tmp Energy: -2.74160472418
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.9123502239584926, 5.2314328007176547]
Optimization terminated successfully.
Current function value: -2.741605
Iterations: 70
Function evaluations: 150
Tmp Lattice Constants: [ 2.87710317 4.86597762]
Tmp Energy: -2.74160472418
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.9123502239584926, 5.469225200750274]
Optimization terminated successfully.
Current function value: -2.741605
Iterations: 69
Function evaluations: 147
Tmp Lattice Constants: [ 2.87710317 4.8659776 ]
Tmp Energy: -2.74160472418
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.9123502239584926, 5.707017600782895]
Optimization terminated successfully.
Current function value: -2.741605
Iterations: 67
Function evaluations: 146
Tmp Lattice Constants: [ 2.87710316 4.86597762]
Tmp Energy: -2.74160472418
--------
Lattice Constants: [ 2.87710317 4.86597761]
Energy: -2.74160472418
Lattice Constants: 2.87710316899 4.86597761415
[
{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt"
"instance-id" 1
"cauchy-stress" {
"source-value" [
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{
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"instance-id" 2
"cohesive-free-energy" {
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"short-name" {
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