Element = Lattice = Model = Element: Pu
Lattice: hcp
Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
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: -3.905479
Iterations: 37
Function evaluations: 79
Tmp Lattice Constants: [3.63740909]
Tmp Energy: -3.9054790838256723
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -3.905479
Iterations: 37
Function evaluations: 80
Tmp Lattice Constants: [3.63740909]
Tmp Energy: -3.9054790838256697
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -3.905479
Iterations: 38
Function evaluations: 84
Tmp Lattice Constants: [3.63740909]
Tmp Energy: -3.9054790838256785
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -3.905479
Iterations: 38
Function evaluations: 82
Tmp Lattice Constants: [3.63740907]
Tmp Energy: -3.9054790838256648
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -3.905479
Iterations: 36
Function evaluations: 80
Tmp Lattice Constants: [3.63740908]
Tmp Energy: -3.9054790838256745
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [3.6374090937897563, 4.751891341623607]
Optimization terminated successfully.
Current function value: -3.905479
Iterations: 73
Function evaluations: 155
Tmp Lattice Constants: [3.63738489 5.93994323]
Tmp Energy: -3.9054790905535377
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [3.6374090937897563, 5.048884550475082]
Optimization terminated successfully.
Current function value: -3.905479
Iterations: 74
Function evaluations: 156
Tmp Lattice Constants: [3.63738493 5.93994316]
Tmp Energy: -3.905479090553514
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [3.6374090937897563, 5.345877759326558]
Optimization terminated successfully.
Current function value: -3.905479
Iterations: 73
Function evaluations: 151
Tmp Lattice Constants: [3.63738492 5.93994315]
Tmp Energy: -3.905479090553519
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [3.6374090937897563, 5.642870968178033]
Optimization terminated successfully.
Current function value: -3.905479
Iterations: 66
Function evaluations: 143
Tmp Lattice Constants: [3.63738492 5.93994328]
Tmp Energy: -3.905479090553506
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [3.6374090937897563, 5.939864177029508]
Optimization terminated successfully.
Current function value: -3.905479
Iterations: 64
Function evaluations: 138
Tmp Lattice Constants: [3.63738494 5.93994309]
Tmp Energy: -3.9054790905535164
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [3.6374090937897563, 6.236857385880984]
Optimization terminated successfully.
Current function value: -3.905479
Iterations: 76
Function evaluations: 158
Tmp Lattice Constants: [3.63738493 5.93994305]
Tmp Energy: -3.9054790905535044
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [3.6374090937897563, 6.53385059473246]
Optimization terminated successfully.
Current function value: -3.905479
Iterations: 68
Function evaluations: 149
Tmp Lattice Constants: [3.63738493 5.93994317]
Tmp Energy: -3.905479090553524
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [3.6374090937897563, 6.830843803583934]
Optimization terminated successfully.
Current function value: -3.905479
Iterations: 77
Function evaluations: 158
Tmp Lattice Constants: [3.63738493 5.93994316]
Tmp Energy: -3.9054790905535346
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [3.6374090937897563, 7.12783701243541]
Optimization terminated successfully.
Current function value: -3.905479
Iterations: 78
Function evaluations: 163
Tmp Lattice Constants: [3.63738489 5.93994321]
Tmp Energy: -3.9054790905535244
--------
Lattice Constants: [3.63738489 5.93994323]
Energy: -3.9054790905535377
Lattice Constants: 3.6373848918642797 5.939943231144723
[
{
"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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"source-unit" "GPa"
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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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"a" {
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}
]