Element = Lattice = Model = Element: Y
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: -22.980652
Iterations: 39
Function evaluations: 83
Tmp Lattice Constants: [3.69576994]
Tmp Energy: -22.980651700133645
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -22.980652
Iterations: 39
Function evaluations: 83
Tmp Lattice Constants: [3.69576992]
Tmp Energy: -22.980651700133606
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -22.980652
Iterations: 39
Function evaluations: 81
Tmp Lattice Constants: [3.69576993]
Tmp Energy: -22.98065170013352
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -22.980652
Iterations: 36
Function evaluations: 78
Tmp Lattice Constants: [3.69576992]
Tmp Energy: -22.980651700133624
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -22.980652
Iterations: 36
Function evaluations: 77
Tmp Lattice Constants: [3.69576991]
Tmp Energy: -22.980651700133524
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [3.6957699388265652, 4.828133630315779]
Optimization terminated successfully.
Current function value: -22.980652
Iterations: 75
Function evaluations: 157
Tmp Lattice Constants: [3.69574532 6.03524723]
Tmp Energy: -22.980651739721587
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [3.6957699388265652, 5.1298919822105145]
Optimization terminated successfully.
Current function value: -22.980652
Iterations: 76
Function evaluations: 161
Tmp Lattice Constants: [3.69574538 6.03524723]
Tmp Energy: -22.980651739721523
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [3.6957699388265652, 5.431650334105251]
Optimization terminated successfully.
Current function value: -22.980652
Iterations: 74
Function evaluations: 155
Tmp Lattice Constants: [3.69574536 6.03524726]
Tmp Energy: -22.980651739721544
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [3.6957699388265652, 5.733408685999986]
Optimization terminated successfully.
Current function value: -22.980652
Iterations: 67
Function evaluations: 146
Tmp Lattice Constants: [3.69574535 6.03524726]
Tmp Energy: -22.980651739721598
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [3.6957699388265652, 6.035167037894723]
Optimization terminated successfully.
Current function value: -22.980652
Iterations: 67
Function evaluations: 148
Tmp Lattice Constants: [3.69574537 6.03524732]
Tmp Energy: -22.980651739721555
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [3.6957699388265652, 6.33692538978946]
Optimization terminated successfully.
Current function value: -22.980652
Iterations: 74
Function evaluations: 158
Tmp Lattice Constants: [3.69574534 6.03524723]
Tmp Energy: -22.980651739721598
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [3.6957699388265652, 6.638683741684196]
Optimization terminated successfully.
Current function value: -22.980652
Iterations: 72
Function evaluations: 152
Tmp Lattice Constants: [3.69574537 6.03524736]
Tmp Energy: -22.980651739721498
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [3.6957699388265652, 6.940442093578931]
Optimization terminated successfully.
Current function value: -22.980652
Iterations: 74
Function evaluations: 157
Tmp Lattice Constants: [3.69574531 6.03524734]
Tmp Energy: -22.98065173972149
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [3.6957699388265652, 7.242200445473667]
Optimization terminated successfully.
Current function value: -22.980652
Iterations: 75
Function evaluations: 159
Tmp Lattice Constants: [3.69574536 6.03524732]
Tmp Energy: -22.980651739721548
--------
Lattice Constants: [3.69574535 6.03524726]
Energy: -22.980651739721598
Lattice Constants: 3.695745347760112 6.035247255763081
[
{
"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
0.0
0.0
0.0
0.0
]
"source-unit" "GPa"
}
"short-name" {
"source-value" [
"hcp"
]
}
"species" {
"source-value" [
"Y"
"Y"
]
}
"a" {
"source-value" 3.695745347760112
"source-unit" "angstrom"
}
"c" {
"source-value" 6.035247255763081
"source-unit" "angstrom"
}
"basis-atom-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
[
0.6666666666666666
0.3333333333333333
0.5
]
]
}
"space-group" {
"source-value" "P63/mmc"
}
"temperature" {
"source-value" 0
"source-unit" "K"
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal"
"instance-id" 2
"cohesive-free-energy" {
"source-value" 22.980651739721598
"source-unit" "eV"
}
"short-name" {
"source-value" [
"hcp"
]
}
"species" {
"source-value" [
"Y"
"Y"
]
}
"a" {
"source-value" 3.695745347760112
"source-unit" "angstrom"
}
"c" {
"source-value" 6.035247255763081
"source-unit" "angstrom"
}
"basis-atom-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
[
0.6666666666666666
0.3333333333333333
0.5
]
]
}
"space-group" {
"source-value" "P63/mmc"
}
"temperature" {
"source-value" 0
"source-unit" "K"
}
}
]