Element = Lattice = Model = Element: Ba
Lattice: hcp
Model: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ba__MO_143487634619_002
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: -1.622221
Iterations: 38
Function evaluations: 83
Tmp Lattice Constants: [4.54300051]
Tmp Energy: -1.622220909838854
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -1.622221
Iterations: 39
Function evaluations: 83
Tmp Lattice Constants: [4.54300046]
Tmp Energy: -1.622220909838854
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -1.622221
Iterations: 38
Function evaluations: 82
Tmp Lattice Constants: [4.54300055]
Tmp Energy: -1.6222209098388563
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -1.622221
Iterations: 39
Function evaluations: 83
Tmp Lattice Constants: [4.54300045]
Tmp Energy: -1.622220909838856
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -1.622221
Iterations: 38
Function evaluations: 83
Tmp Lattice Constants: [4.54300057]
Tmp Energy: -1.6222209098388531
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [4.543000545352697, 5.934951059893236]
Optimization terminated successfully.
Current function value: -1.622275
Iterations: 74
Function evaluations: 160
Tmp Lattice Constants: [4.55038623 7.39424521]
Tmp Energy: -1.6222754764352134
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [4.543000545352697, 6.305885501136562]
Optimization terminated successfully.
Current function value: -1.622275
Iterations: 72
Function evaluations: 158
Tmp Lattice Constants: [4.55038616 7.39424537]
Tmp Energy: -1.6222754764352132
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [4.543000545352697, 6.67681994237989]
Optimization terminated successfully.
Current function value: -1.622275
Iterations: 76
Function evaluations: 160
Tmp Lattice Constants: [4.55038617 7.39424522]
Tmp Energy: -1.6222754764352165
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [4.543000545352697, 7.047754383623217]
Optimization terminated successfully.
Current function value: -1.622275
Iterations: 68
Function evaluations: 145
Tmp Lattice Constants: [4.55038616 7.39424521]
Tmp Energy: -1.6222754764352136
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [4.543000545352697, 7.418688824866544]
Optimization terminated successfully.
Current function value: -1.622275
Iterations: 70
Function evaluations: 150
Tmp Lattice Constants: [4.55038617 7.39424532]
Tmp Energy: -1.6222754764352134
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [4.543000545352697, 7.789623266109872]
Optimization terminated successfully.
Current function value: -1.622275
Iterations: 72
Function evaluations: 155
Tmp Lattice Constants: [4.5503862 7.39424519]
Tmp Energy: -1.6222754764352154
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [4.543000545352697, 8.160557707353199]
Optimization terminated successfully.
Current function value: -1.622275
Iterations: 73
Function evaluations: 153
Tmp Lattice Constants: [4.55038619 7.3942452 ]
Tmp Energy: -1.6222754764352127
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [4.543000545352697, 8.531492148596525]
Optimization terminated successfully.
Current function value: -1.622275
Iterations: 70
Function evaluations: 153
Tmp Lattice Constants: [4.55038619 7.39424524]
Tmp Energy: -1.6222754764352132
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [4.543000545352697, 8.902426589839854]
Optimization terminated successfully.
Current function value: -1.622275
Iterations: 74
Function evaluations: 159
Tmp Lattice Constants: [4.5503862 7.3942453]
Tmp Energy: -1.6222754764352139
--------
Lattice Constants: [4.55038617 7.39424522]
Energy: -1.6222754764352165
Lattice Constants: 4.550386172515969 7.394245224839326
[
{
"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" [
"Ba"
"Ba"
]
}
"a" {
"source-value" 4.550386172515969
"source-unit" "angstrom"
}
"c" {
"source-value" 7.394245224839326
"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" 1.6222754764352165
"source-unit" "eV"
}
"short-name" {
"source-value" [
"hcp"
]
}
"species" {
"source-value" [
"Ba"
"Ba"
]
}
"a" {
"source-value" 4.550386172515969
"source-unit" "angstrom"
}
"c" {
"source-value" 7.394245224839326
"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"
}
}
]