Element = Lattice = Model = Element: Al
Lattice: hcp
Model: EAM_Dynamo_Zhou_Johnson_Al__MO_131650261510_004
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: -3.548102
Iterations: 36
Function evaluations: 79
Tmp Lattice Constants: [2.92731457]
Tmp Energy: -3.54810226834
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -3.548102
Iterations: 36
Function evaluations: 77
Tmp Lattice Constants: [2.92731467]
Tmp Energy: -3.54810226834
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -3.548102
Iterations: 35
Function evaluations: 75
Tmp Lattice Constants: [2.92731465]
Tmp Energy: -3.54810226834
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -3.548102
Iterations: 32
Function evaluations: 68
Tmp Lattice Constants: [2.92731464]
Tmp Energy: -3.54810226834
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -3.548102
Iterations: 32
Function evaluations: 70
Tmp Lattice Constants: [2.92731463]
Tmp Energy: -3.54810226834
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.927314653992653, 3.8242278500554088]
Optimization terminated successfully.
Current function value: -3.559726
Iterations: 72
Function evaluations: 152
Tmp Lattice Constants: [2.85023983 4.99918654]
Tmp Energy: -3.55972575708
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.927314653992653, 4.063242090683872]
Optimization terminated successfully.
Current function value: -3.559726
Iterations: 69
Function evaluations: 146
Tmp Lattice Constants: [2.85023978 4.99918663]
Tmp Energy: -3.55972575708
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.927314653992653, 4.302256331312335]
Optimization terminated successfully.
Current function value: -3.559726
Iterations: 73
Function evaluations: 160
Tmp Lattice Constants: [2.85023981 4.99918662]
Tmp Energy: -3.55972575708
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.927314653992653, 4.541270571940798]
Optimization terminated successfully.
Current function value: -3.559726
Iterations: 75
Function evaluations: 160
Tmp Lattice Constants: [2.85023981 4.99918666]
Tmp Energy: -3.55972575708
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.927314653992653, 4.780284812569261]
Optimization terminated successfully.
Current function value: -3.559726
Iterations: 72
Function evaluations: 158
Tmp Lattice Constants: [2.85023979 4.99918665]
Tmp Energy: -3.55972575708
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.927314653992653, 5.019299053197724]
Optimization terminated successfully.
Current function value: -3.559726
Iterations: 68
Function evaluations: 148
Tmp Lattice Constants: [2.85023986 4.99918646]
Tmp Energy: -3.55972575708
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.927314653992653, 5.258313293826188]
Optimization terminated successfully.
Current function value: -3.559726
Iterations: 73
Function evaluations: 158
Tmp Lattice Constants: [2.85023988 4.99918659]
Tmp Energy: -3.55972575708
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.927314653992653, 5.49732753445465]
Optimization terminated successfully.
Current function value: -3.559726
Iterations: 69
Function evaluations: 152
Tmp Lattice Constants: [2.8502398 4.99918659]
Tmp Energy: -3.55972575708
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.927314653992653, 5.736341775083113]
Optimization terminated successfully.
Current function value: -3.559726
Iterations: 72
Function evaluations: 153
Tmp Lattice Constants: [2.85023983 4.99918651]
Tmp Energy: -3.55972575708
--------
Lattice Constants: [2.85023981 4.99918662]
Energy: -3.55972575708
Lattice Constants: 2.85023980582 4.99918662449
[
{
"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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}
{
"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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]