Element = Lattice = Model = Element: Zr
Lattice: hcp
Model: LennardJones612_UniversalShifted__MO_959249795837_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: -23.557785
Iterations: 37
Function evaluations: 78
Tmp Lattice Constants: [3.45617479]
Tmp Energy: -23.5577847409
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -23.557785
Iterations: 37
Function evaluations: 79
Tmp Lattice Constants: [3.45617478]
Tmp Energy: -23.5577847409
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -23.557785
Iterations: 36
Function evaluations: 78
Tmp Lattice Constants: [3.45617479]
Tmp Energy: -23.5577847409
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -23.557785
Iterations: 36
Function evaluations: 79
Tmp Lattice Constants: [3.45617482]
Tmp Energy: -23.5577847409
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -23.557785
Iterations: 35
Function evaluations: 76
Tmp Lattice Constants: [3.45617478]
Tmp Energy: -23.5577847409
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [3.4561747908592224, 4.515127839720246]
Optimization terminated successfully.
Current function value: -23.934811
Iterations: 73
Function evaluations: 158
Tmp Lattice Constants: [3.38728887 5.82604338]
Tmp Energy: -23.9348114713
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [3.4561747908592224, 4.7973233297027615]
Optimization terminated successfully.
Current function value: -23.934811
Iterations: 76
Function evaluations: 157
Tmp Lattice Constants: [3.38728884 5.82604331]
Tmp Energy: -23.9348114713
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [3.4561747908592224, 5.079518819685277]
Optimization terminated successfully.
Current function value: -23.934811
Iterations: 75
Function evaluations: 156
Tmp Lattice Constants: [3.38728887 5.82604331]
Tmp Energy: -23.9348114713
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [3.4561747908592224, 5.361714309667792]
Optimization terminated successfully.
Current function value: -23.934811
Iterations: 70
Function evaluations: 151
Tmp Lattice Constants: [3.38728887 5.82604334]
Tmp Energy: -23.9348114713
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [3.4561747908592224, 5.643909799650308]
Optimization terminated successfully.
Current function value: -23.934811
Iterations: 66
Function evaluations: 141
Tmp Lattice Constants: [3.38728886 5.82604327]
Tmp Energy: -23.9348114713
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [3.4561747908592224, 5.926105289632823]
Optimization terminated successfully.
Current function value: -23.934811
Iterations: 68
Function evaluations: 147
Tmp Lattice Constants: [3.38728887 5.82604329]
Tmp Energy: -23.9348114713
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [3.4561747908592224, 6.208300779615339]
Optimization terminated successfully.
Current function value: -23.934811
Iterations: 68
Function evaluations: 146
Tmp Lattice Constants: [3.38728885 5.82604334]
Tmp Energy: -23.9348114713
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [3.4561747908592224, 6.490496269597854]
Optimization terminated successfully.
Current function value: -23.934811
Iterations: 72
Function evaluations: 152
Tmp Lattice Constants: [3.38728886 5.82604332]
Tmp Energy: -23.9348114713
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [3.4561747908592224, 6.772691759580369]
Optimization terminated successfully.
Current function value: -23.934811
Iterations: 74
Function evaluations: 160
Tmp Lattice Constants: [3.38728886 5.82604329]
Tmp Energy: -23.9348114713
--------
Lattice Constants: [3.38728886 5.82604327]
Energy: -23.9348114713
Lattice Constants: 3.38728886221 5.82604326574
[
{
"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" [
"Zr"
"Zr"
]
}
"a" {
"source-value" 3.3872888622136665
"source-unit" "angstrom"
}
"c" {
"source-value" 5.8260432657446275
"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" 23.93481147134147
"source-unit" "eV"
}
"short-name" {
"source-value" [
"hcp"
]
}
"species" {
"source-value" [
"Zr"
"Zr"
]
}
"a" {
"source-value" 3.3872888622136665
"source-unit" "angstrom"
}
"c" {
"source-value" 5.8260432657446275
"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"
}
}
]