Element = Lattice = Model = Element: Dy
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: -5.746140
Iterations: 38
Function evaluations: 82
Tmp Lattice Constants: [3.7346662]
Tmp Energy: -5.746140485194444
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -5.746140
Iterations: 39
Function evaluations: 86
Tmp Lattice Constants: [3.73466621]
Tmp Energy: -5.746140485194419
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -5.746140
Iterations: 39
Function evaluations: 84
Tmp Lattice Constants: [3.73466623]
Tmp Energy: -5.746140485194425
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -5.746140
Iterations: 36
Function evaluations: 77
Tmp Lattice Constants: [3.73466623]
Tmp Energy: -5.746140485194431
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -5.746140
Iterations: 35
Function evaluations: 76
Tmp Lattice Constants: [3.7346662]
Tmp Energy: -5.746140485194448
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [3.7346662022173422, 4.878947496026873]
Optimization terminated successfully.
Current function value: -5.746140
Iterations: 71
Function evaluations: 154
Tmp Lattice Constants: [3.7346414 6.09876549]
Tmp Energy: -5.746140495093113
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [3.7346662022173422, 5.183881714528552]
Optimization terminated successfully.
Current function value: -5.746140
Iterations: 72
Function evaluations: 154
Tmp Lattice Constants: [3.73464138 6.09876545]
Tmp Energy: -5.746140495093129
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [3.7346662022173422, 5.4888159330302315]
Optimization terminated successfully.
Current function value: -5.746140
Iterations: 77
Function evaluations: 159
Tmp Lattice Constants: [3.73464133 6.09876544]
Tmp Energy: -5.746140495093105
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [3.7346662022173422, 5.793750151531911]
Optimization terminated successfully.
Current function value: -5.746140
Iterations: 70
Function evaluations: 152
Tmp Lattice Constants: [3.73464132 6.09876556]
Tmp Energy: -5.746140495093093
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [3.7346662022173422, 6.098684370033591]
Optimization terminated successfully.
Current function value: -5.746140
Iterations: 71
Function evaluations: 150
Tmp Lattice Constants: [3.73464136 6.09876552]
Tmp Energy: -5.746140495093131
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [3.7346662022173422, 6.403618588535271]
Optimization terminated successfully.
Current function value: -5.746140
Iterations: 80
Function evaluations: 161
Tmp Lattice Constants: [3.73464135 6.09876552]
Tmp Energy: -5.746140495093113
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [3.7346662022173422, 6.70855280703695]
Optimization terminated successfully.
Current function value: -5.746140
Iterations: 70
Function evaluations: 151
Tmp Lattice Constants: [3.73464136 6.09876559]
Tmp Energy: -5.746140495093122
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [3.7346662022173422, 7.013487025538629]
Optimization terminated successfully.
Current function value: -5.746140
Iterations: 76
Function evaluations: 157
Tmp Lattice Constants: [3.73464137 6.09876553]
Tmp Energy: -5.746140495093127
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [3.7346662022173422, 7.318421244040309]
Optimization terminated successfully.
Current function value: -5.746140
Iterations: 73
Function evaluations: 160
Tmp Lattice Constants: [3.73464137 6.09876549]
Tmp Energy: -5.746140495093119
--------
Lattice Constants: [3.73464136 6.09876552]
Energy: -5.746140495093131
Lattice Constants: 3.7346413614367187 6.098765519426369
[
{
"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" [
"Dy"
"Dy"
]
}
"a" {
"source-value" 3.7346413614367187
"source-unit" "angstrom"
}
"c" {
"source-value" 6.098765519426369
"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" 5.746140495093131
"source-unit" "eV"
}
"short-name" {
"source-value" [
"hcp"
]
}
"species" {
"source-value" [
"Dy"
"Dy"
]
}
"a" {
"source-value" 3.7346413614367187
"source-unit" "angstrom"
}
"c" {
"source-value" 6.098765519426369
"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"
}
}
]