Element = Lattice = Model = Element: Zr
Lattice: hcp
Model: EAM_Dynamo_MendelevKramerHao_2012_NiZr__MO_149104665840_005
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: -6.468881
Iterations: 37
Function evaluations: 81
Tmp Lattice Constants: [3.2110736]
Tmp Energy: -6.468881171418428
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -6.468881
Iterations: 37
Function evaluations: 81
Tmp Lattice Constants: [3.21107362]
Tmp Energy: -6.468881171418419
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -6.468881
Iterations: 36
Function evaluations: 77
Tmp Lattice Constants: [3.21107359]
Tmp Energy: -6.468881171418419
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -6.468881
Iterations: 34
Function evaluations: 74
Tmp Lattice Constants: [3.21107361]
Tmp Energy: -6.46888117141842
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -6.468881
Iterations: 34
Function evaluations: 74
Tmp Lattice Constants: [3.21107362]
Tmp Energy: -6.468881171418439
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [3.21107361742761, 4.19492900757899]
Optimization terminated successfully.
Current function value: -6.469266
Iterations: 79
Function evaluations: 165
Tmp Lattice Constants: [3.22029934 5.21520606]
Tmp Energy: -6.469265893625507
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [3.21107361742761, 4.457112070552676]
Optimization terminated successfully.
Current function value: -6.469266
Iterations: 73
Function evaluations: 155
Tmp Lattice Constants: [3.22029938 5.2152059 ]
Tmp Energy: -6.469265893625515
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [3.21107361742761, 4.719295133526363]
Optimization terminated successfully.
Current function value: -6.469266
Iterations: 70
Function evaluations: 153
Tmp Lattice Constants: [3.22029942 5.21520602]
Tmp Energy: -6.469265893625515
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [3.21107361742761, 4.98147819650005]
Optimization terminated successfully.
Current function value: -6.469266
Iterations: 70
Function evaluations: 150
Tmp Lattice Constants: [3.2202994 5.21520605]
Tmp Energy: -6.4692658936255105
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [3.21107361742761, 5.243661259473737]
Optimization terminated successfully.
Current function value: -6.469266
Iterations: 74
Function evaluations: 157
Tmp Lattice Constants: [3.22029935 5.215206 ]
Tmp Energy: -6.469265893625511
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [3.21107361742761, 5.505844322447424]
Optimization terminated successfully.
Current function value: -6.469266
Iterations: 72
Function evaluations: 155
Tmp Lattice Constants: [3.22029938 5.21520599]
Tmp Energy: -6.469265893625525
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [3.21107361742761, 5.768027385421111]
Optimization terminated successfully.
Current function value: -6.469266
Iterations: 72
Function evaluations: 154
Tmp Lattice Constants: [3.22029941 5.21520603]
Tmp Energy: -6.469265893625506
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [3.21107361742761, 6.030210448394797]
Optimization terminated successfully.
Current function value: -6.469266
Iterations: 71
Function evaluations: 154
Tmp Lattice Constants: [3.22029935 5.21520622]
Tmp Energy: -6.469265893625492
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [3.21107361742761, 6.292393511368484]
Optimization terminated successfully.
Current function value: -6.469266
Iterations: 78
Function evaluations: 166
Tmp Lattice Constants: [3.22029946 5.21520588]
Tmp Energy: -6.469265893625508
--------
Lattice Constants: [3.22029938 5.21520599]
Energy: -6.469265893625525
Lattice Constants: 3.220299383481421 5.215205994746309
[
{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt"
"instance-id" 1
"cauchy-stress" {
"source-value" [
0.0
0.0
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"short-name" {
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}
{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal"
"instance-id" 2
"cohesive-free-energy" {
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"source-unit" "eV"
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"short-name" {
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}
"species" {
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]