Element = Lattice = Model = Element: Cu
Lattice: hcp
Model: EAM_Dynamo_AcklandVitek_1990_Cu__MO_642748370624_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: -3.508946
Iterations: 34
Function evaluations: 75
Tmp Lattice Constants: [2.56191173]
Tmp Energy: -3.508946377039157
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -3.508946
Iterations: 34
Function evaluations: 74
Tmp Lattice Constants: [2.56191172]
Tmp Energy: -3.5089463770391616
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -3.508946
Iterations: 32
Function evaluations: 68
Tmp Lattice Constants: [2.56191174]
Tmp Energy: -3.508946377039161
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -3.508946
Iterations: 33
Function evaluations: 69
Tmp Lattice Constants: [2.56191173]
Tmp Energy: -3.508946377039159
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -3.508946
Iterations: 35
Function evaluations: 75
Tmp Lattice Constants: [2.56191174]
Tmp Energy: -3.5089463770391585
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.5619117184542115, 3.3468674540104626]
Optimization terminated successfully.
Current function value: -3.510543
Iterations: 71
Function evaluations: 151
Tmp Lattice Constants: [2.54555278 4.247574 ]
Tmp Energy: -3.510542896673284
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.5619117184542115, 3.556046669886116]
Optimization terminated successfully.
Current function value: -3.510543
Iterations: 74
Function evaluations: 153
Tmp Lattice Constants: [2.54555276 4.247574 ]
Tmp Energy: -3.5105428966732792
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.5619117184542115, 3.76522588576177]
Optimization terminated successfully.
Current function value: -3.510543
Iterations: 69
Function evaluations: 150
Tmp Lattice Constants: [2.5455528 4.24757406]
Tmp Energy: -3.510542896673278
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.5619117184542115, 3.9744051016374238]
Optimization terminated successfully.
Current function value: -3.510543
Iterations: 71
Function evaluations: 148
Tmp Lattice Constants: [2.54555278 4.24757403]
Tmp Energy: -3.5105428966732832
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.5619117184542115, 4.183584317513078]
Optimization terminated successfully.
Current function value: -3.510543
Iterations: 72
Function evaluations: 152
Tmp Lattice Constants: [2.54555278 4.24757399]
Tmp Energy: -3.5105428966732806
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.5619117184542115, 4.392763533388732]
Optimization terminated successfully.
Current function value: -3.510543
Iterations: 71
Function evaluations: 160
Tmp Lattice Constants: [2.54555279 4.24757408]
Tmp Energy: -3.510542896673284
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.5619117184542115, 4.601942749264386]
Optimization terminated successfully.
Current function value: -3.510543
Iterations: 71
Function evaluations: 147
Tmp Lattice Constants: [2.54555277 4.24757409]
Tmp Energy: -3.510542896673281
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.5619117184542115, 4.811121965140039]
Optimization terminated successfully.
Current function value: -3.510543
Iterations: 72
Function evaluations: 151
Tmp Lattice Constants: [2.54555278 4.24757399]
Tmp Energy: -3.5105428966732806
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.5619117184542115, 5.020301181015693]
Optimization terminated successfully.
Current function value: -3.510543
Iterations: 71
Function evaluations: 151
Tmp Lattice Constants: [2.54555278 4.24757401]
Tmp Energy: -3.510542896673283
--------
Lattice Constants: [2.54555278 4.247574 ]
Energy: -3.510542896673284
Lattice Constants: 2.545552782999642 4.247574000149765
[
{
"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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]