Element = Lattice = Model = Element: Al
Lattice: hcp
Model: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_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: -3.285560
Iterations: 36
Function evaluations: 76
Tmp Lattice Constants: [2.77814823]
Tmp Energy: -3.2855600983343023
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -3.285560
Iterations: 35
Function evaluations: 76
Tmp Lattice Constants: [2.77814822]
Tmp Energy: -3.2855600983343014
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -3.285560
Iterations: 33
Function evaluations: 70
Tmp Lattice Constants: [2.77814817]
Tmp Energy: -3.2855600983343
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -3.285560
Iterations: 32
Function evaluations: 70
Tmp Lattice Constants: [2.77814821]
Tmp Energy: -3.285560098334308
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -3.285560
Iterations: 33
Function evaluations: 71
Tmp Lattice Constants: [2.77814818]
Tmp Energy: -3.2855600983342987
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.7781482119113203, 3.62935762613771]
Optimization terminated successfully.
Current function value: -3.288812
Iterations: 79
Function evaluations: 169
Tmp Lattice Constants: [2.8220181 4.47116222]
Tmp Energy: -3.288812004589038
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.7781482119113203, 3.8561924777713164]
Optimization terminated successfully.
Current function value: -3.288812
Iterations: 69
Function evaluations: 149
Tmp Lattice Constants: [2.82201808 4.47116219]
Tmp Energy: -3.2888120045890368
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.7781482119113203, 4.083027329404923]
Optimization terminated successfully.
Current function value: -3.288812
Iterations: 74
Function evaluations: 159
Tmp Lattice Constants: [2.82201811 4.47116218]
Tmp Energy: -3.28881200458904
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.7781482119113203, 4.30986218103853]
Optimization terminated successfully.
Current function value: -3.288812
Iterations: 65
Function evaluations: 140
Tmp Lattice Constants: [2.82201811 4.47116216]
Tmp Energy: -3.2888120045890377
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.7781482119113203, 4.536697032672137]
Optimization terminated successfully.
Current function value: -3.288812
Iterations: 71
Function evaluations: 151
Tmp Lattice Constants: [2.82201808 4.47116214]
Tmp Energy: -3.288812004589035
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.7781482119113203, 4.763531884305745]
Optimization terminated successfully.
Current function value: -3.288812
Iterations: 71
Function evaluations: 153
Tmp Lattice Constants: [2.82201814 4.47116214]
Tmp Energy: -3.288812004589042
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.7781482119113203, 4.990366735939351]
Optimization terminated successfully.
Current function value: -3.288812
Iterations: 71
Function evaluations: 156
Tmp Lattice Constants: [2.82201815 4.47116216]
Tmp Energy: -3.288812004589043
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.7781482119113203, 5.217201587572958]
Optimization terminated successfully.
Current function value: -3.288812
Iterations: 73
Function evaluations: 155
Tmp Lattice Constants: [2.82201814 4.4711622 ]
Tmp Energy: -3.28881200458904
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.7781482119113203, 5.444036439206564]
Optimization terminated successfully.
Current function value: -3.288812
Iterations: 74
Function evaluations: 157
Tmp Lattice Constants: [2.8220181 4.4711623]
Tmp Energy: -3.2888120045890363
--------
Lattice Constants: [2.82201815 4.47116216]
Energy: -3.288812004589043
Lattice Constants: 2.822018146141495 4.47116215604602
[
{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt"
"instance-id" 1
"cauchy-stress" {
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{
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