Element = Lattice = Model = Element: Ar
Lattice: hcp
Model: Pair_Lennard_Jones_Truncated_Nguyen_Ar__MO_398194508715_000
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: -0.080957
Iterations: 39
Function evaluations: 82
Tmp Lattice Constants: [ 3.76707993]
Tmp Energy: -0.0809573770027
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -0.080957
Iterations: 38
Function evaluations: 84
Tmp Lattice Constants: [ 3.7670799]
Tmp Energy: -0.0809573770027
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -0.080957
Iterations: 39
Function evaluations: 84
Tmp Lattice Constants: [ 3.76707992]
Tmp Energy: -0.0809573770027
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -0.080957
Iterations: 37
Function evaluations: 80
Tmp Lattice Constants: [ 3.76707997]
Tmp Energy: -0.0809573770027
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -0.080957
Iterations: 35
Function evaluations: 73
Tmp Lattice Constants: [ 3.76707996]
Tmp Energy: -0.0809573770027
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [3.7670799255371135, 4.9212926068520417]
Optimization terminated successfully.
Current function value: -0.082252
Iterations: 73
Function evaluations: 155
Tmp Lattice Constants: [ 3.69190405 6.35004433]
Tmp Energy: -0.0822515101785
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [3.7670799255371135, 5.2288733947802939]
Optimization terminated successfully.
Current function value: -0.082252
Iterations: 72
Function evaluations: 158
Tmp Lattice Constants: [ 3.69190399 6.35004437]
Tmp Energy: -0.0822515101785
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [3.7670799255371135, 5.5364541827085469]
Optimization terminated successfully.
Current function value: -0.082252
Iterations: 70
Function evaluations: 146
Tmp Lattice Constants: [ 3.69190401 6.35004435]
Tmp Energy: -0.0822515101785
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [3.7670799255371135, 5.8440349706367991]
Optimization terminated successfully.
Current function value: -0.082252
Iterations: 67
Function evaluations: 144
Tmp Lattice Constants: [ 3.69190403 6.35004428]
Tmp Energy: -0.0822515101785
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [3.7670799255371135, 6.1516157585650522]
Optimization terminated successfully.
Current function value: -0.082252
Iterations: 69
Function evaluations: 145
Tmp Lattice Constants: [ 3.69190405 6.35004427]
Tmp Energy: -0.0822515101785
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [3.7670799255371135, 6.4591965464933052]
Optimization terminated successfully.
Current function value: -0.082252
Iterations: 69
Function evaluations: 149
Tmp Lattice Constants: [ 3.691904 6.35004435]
Tmp Energy: -0.0822515101785
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [3.7670799255371135, 6.7667773344215583]
Optimization terminated successfully.
Current function value: -0.082252
Iterations: 69
Function evaluations: 150
Tmp Lattice Constants: [ 3.69190402 6.35004424]
Tmp Energy: -0.0822515101785
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [3.7670799255371135, 7.0743581223498095]
Optimization terminated successfully.
Current function value: -0.082252
Iterations: 71
Function evaluations: 147
Tmp Lattice Constants: [ 3.69190398 6.35004428]
Tmp Energy: -0.0822515101785
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [3.7670799255371135, 7.3819389102780626]
Optimization terminated successfully.
Current function value: -0.082252
Iterations: 70
Function evaluations: 155
Tmp Lattice Constants: [ 3.69190401 6.35004433]
Tmp Energy: -0.0822515101785
--------
Lattice Constants: [ 3.69190401 6.35004435]
Energy: -0.0822515101785
Lattice Constants: 3.69190401133 6.35004434864
[
{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt"
"instance-id" 1
"cauchy-stress" {
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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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"short-name" {
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]