Element = Lattice = Model = Element: Cu
Lattice: hcp
Model: EAM_Dynamo_Mendelev_Kramer_Cu__MO_945691923444_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: -3.215349
Iterations: 34
Function evaluations: 72
Tmp Lattice Constants: [2.57843897]
Tmp Energy: -3.21534864246
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -3.215349
Iterations: 34
Function evaluations: 72
Tmp Lattice Constants: [2.57843897]
Tmp Energy: -3.21534864246
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -3.215349
Iterations: 32
Function evaluations: 67
Tmp Lattice Constants: [2.57843899]
Tmp Energy: -3.21534864246
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -3.215349
Iterations: 34
Function evaluations: 73
Tmp Lattice Constants: [2.57843898]
Tmp Energy: -3.21534864246
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -3.215349
Iterations: 34
Function evaluations: 72
Tmp Lattice Constants: [2.57843898]
Tmp Energy: -3.21534864246
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.5784389681590256, 3.3684585626122536]
Optimization terminated successfully.
Current function value: -3.215377
Iterations: 75
Function evaluations: 158
Tmp Lattice Constants: [2.5761113 4.21648671]
Tmp Energy: -3.21537668932
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.5784389681590256, 3.578987222775519]
Optimization terminated successfully.
Current function value: -3.215377
Iterations: 68
Function evaluations: 148
Tmp Lattice Constants: [2.57611127 4.21648686]
Tmp Energy: -3.21537668932
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.5784389681590256, 3.789515882938785]
Optimization terminated successfully.
Current function value: -3.215377
Iterations: 72
Function evaluations: 150
Tmp Lattice Constants: [2.57611127 4.21648674]
Tmp Energy: -3.21537668932
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.5784389681590256, 4.00004454310205]
Optimization terminated successfully.
Current function value: -3.215377
Iterations: 70
Function evaluations: 149
Tmp Lattice Constants: [2.5761113 4.21648672]
Tmp Energy: -3.21537668932
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.5784389681590256, 4.210573203265317]
Optimization terminated successfully.
Current function value: -3.215377
Iterations: 72
Function evaluations: 148
Tmp Lattice Constants: [2.57611123 4.21648681]
Tmp Energy: -3.21537668932
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.5784389681590256, 4.421101863428583]
Optimization terminated successfully.
Current function value: -3.215377
Iterations: 73
Function evaluations: 152
Tmp Lattice Constants: [2.57611129 4.21648683]
Tmp Energy: -3.21537668932
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.5784389681590256, 4.6316305235918485]
Optimization terminated successfully.
Current function value: -3.215377
Iterations: 68
Function evaluations: 150
Tmp Lattice Constants: [2.5761113 4.21648661]
Tmp Energy: -3.21537668932
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.5784389681590256, 4.842159183755114]
Optimization terminated successfully.
Current function value: -3.215377
Iterations: 80
Function evaluations: 166
Tmp Lattice Constants: [2.57611125 4.21648676]
Tmp Energy: -3.21537668932
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.5784389681590256, 5.05268784391838]
Optimization terminated successfully.
Current function value: -3.215377
Iterations: 70
Function evaluations: 155
Tmp Lattice Constants: [2.57611132 4.21648664]
Tmp Energy: -3.21537668932
--------
Lattice Constants: [2.57611127 4.21648674]
Energy: -3.21537668932
Lattice Constants: 2.57611126717 4.2164867444
[
{
"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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]