Element = Lattice = Model = Element: Ne
Lattice: hcp
Model: Pair_Lennard_Jones_Shifted_Bernardes_MedCutoff_Ne__MO_160637895352_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: -0.023914
Iterations: 36
Function evaluations: 76
Tmp Lattice Constants: [3.03728511]
Tmp Energy: -0.0239144186461
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -0.023914
Iterations: 36
Function evaluations: 77
Tmp Lattice Constants: [3.03728511]
Tmp Energy: -0.0239144186461
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -0.023914
Iterations: 36
Function evaluations: 76
Tmp Lattice Constants: [3.03728512]
Tmp Energy: -0.0239144186461
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -0.023914
Iterations: 33
Function evaluations: 72
Tmp Lattice Constants: [3.03728511]
Tmp Energy: -0.0239144186461
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -0.023914
Iterations: 35
Function evaluations: 75
Tmp Lattice Constants: [3.03728509]
Tmp Energy: -0.0239144186461
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [3.037285114824772, 3.9678926584913636]
Optimization terminated successfully.
Current function value: -0.024297
Iterations: 76
Function evaluations: 159
Tmp Lattice Constants: [2.97649936 5.11949667]
Tmp Energy: -0.0242967763314
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [3.037285114824772, 4.215885949647073]
Optimization terminated successfully.
Current function value: -0.024297
Iterations: 73
Function evaluations: 153
Tmp Lattice Constants: [2.97649936 5.11949674]
Tmp Energy: -0.0242967763314
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [3.037285114824772, 4.463879240802783]
Optimization terminated successfully.
Current function value: -0.024297
Iterations: 68
Function evaluations: 145
Tmp Lattice Constants: [2.97649933 5.11949674]
Tmp Energy: -0.0242967763314
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [3.037285114824772, 4.711872531958494]
Optimization terminated successfully.
Current function value: -0.024297
Iterations: 70
Function evaluations: 146
Tmp Lattice Constants: [2.97649938 5.11949664]
Tmp Energy: -0.0242967763314
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [3.037285114824772, 4.959865823114204]
Optimization terminated successfully.
Current function value: -0.024297
Iterations: 67
Function evaluations: 147
Tmp Lattice Constants: [2.97649936 5.11949673]
Tmp Energy: -0.0242967763314
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [3.037285114824772, 5.207859114269914]
Optimization terminated successfully.
Current function value: -0.024297
Iterations: 62
Function evaluations: 137
Tmp Lattice Constants: [2.97649936 5.11949677]
Tmp Energy: -0.0242967763314
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [3.037285114824772, 5.455852405425625]
Optimization terminated successfully.
Current function value: -0.024297
Iterations: 72
Function evaluations: 151
Tmp Lattice Constants: [2.97649937 5.11949669]
Tmp Energy: -0.0242967763314
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [3.037285114824772, 5.703845696581334]
Optimization terminated successfully.
Current function value: -0.024297
Iterations: 82
Function evaluations: 173
Tmp Lattice Constants: [2.97649936 5.11949668]
Tmp Energy: -0.0242967763314
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [3.037285114824772, 5.951838987737045]
Optimization terminated successfully.
Current function value: -0.024297
Iterations: 68
Function evaluations: 146
Tmp Lattice Constants: [2.97649937 5.11949672]
Tmp Energy: -0.0242967763314
--------
Lattice Constants: [2.97649936 5.11949668]
Energy: -0.0242967763314
Lattice Constants: 2.97649935549 5.1194966805
[
{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt"
"instance-id" 1
"cauchy-stress" {
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{
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"instance-id" 2
"cohesive-free-energy" {
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