Element = Lattice = Model = Element: Kr
Lattice: hcp
Model: LJ_Shifted_Bernardes_1958LowCutoff_Kr__MO_995724792024_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: -0.107890
Iterations: 39
Function evaluations: 83
Tmp Lattice Constants: [3.99800663]
Tmp Energy: -0.1078897604636682
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -0.107890
Iterations: 39
Function evaluations: 84
Tmp Lattice Constants: [3.99800662]
Tmp Energy: -0.10788976046366834
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -0.107890
Iterations: 37
Function evaluations: 81
Tmp Lattice Constants: [3.99800658]
Tmp Energy: -0.10788976046366808
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -0.107890
Iterations: 39
Function evaluations: 87
Tmp Lattice Constants: [3.99800658]
Tmp Energy: -0.10788976046366802
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -0.107890
Iterations: 36
Function evaluations: 78
Tmp Lattice Constants: [3.99800663]
Tmp Energy: -0.10788976046366805
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [3.998006622173126, 5.222973980049224]
Optimization terminated successfully.
Current function value: -0.107890
Iterations: 74
Function evaluations: 154
Tmp Lattice Constants: [3.9972915 6.53105435]
Tmp Energy: -0.10788990024467719
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [3.998006622173126, 5.5494098538023]
Optimization terminated successfully.
Current function value: -0.107890
Iterations: 72
Function evaluations: 153
Tmp Lattice Constants: [3.9972915 6.53105438]
Tmp Energy: -0.10788990024467719
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [3.998006622173126, 5.875845727555376]
Optimization terminated successfully.
Current function value: -0.107890
Iterations: 75
Function evaluations: 157
Tmp Lattice Constants: [3.99729151 6.53105429]
Tmp Energy: -0.10788990024467714
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [3.998006622173126, 6.202281601308452]
Optimization terminated successfully.
Current function value: -0.107890
Iterations: 65
Function evaluations: 142
Tmp Lattice Constants: [3.9972915 6.5310543]
Tmp Energy: -0.10788990024467714
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [3.998006622173126, 6.528717475061529]
Optimization terminated successfully.
Current function value: -0.107890
Iterations: 70
Function evaluations: 147
Tmp Lattice Constants: [3.99729148 6.53105442]
Tmp Energy: -0.10788990024467708
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [3.998006622173126, 6.855153348814606]
Optimization terminated successfully.
Current function value: -0.107890
Iterations: 70
Function evaluations: 153
Tmp Lattice Constants: [3.99729152 6.53105442]
Tmp Energy: -0.1078899002446771
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [3.998006622173126, 7.181589222567682]
Optimization terminated successfully.
Current function value: -0.107890
Iterations: 77
Function evaluations: 156
Tmp Lattice Constants: [3.99729147 6.53105441]
Tmp Energy: -0.10788990024467718
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [3.998006622173126, 7.5080250963207575]
Optimization terminated successfully.
Current function value: -0.107890
Iterations: 76
Function evaluations: 162
Tmp Lattice Constants: [3.9972915 6.53105435]
Tmp Energy: -0.10788990024467723
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [3.998006622173126, 7.834460970073835]
Optimization terminated successfully.
Current function value: -0.107890
Iterations: 66
Function evaluations: 147
Tmp Lattice Constants: [3.9972915 6.53105432]
Tmp Energy: -0.1078899002446773
--------
Lattice Constants: [3.9972915 6.53105432]
Energy: -0.1078899002446773
Lattice Constants: 3.997291497153716 6.5310543204078275
[
{
"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" [
"Kr"
"Kr"
]
}
"a" {
"source-value" 3.997291497153716
"source-unit" "angstrom"
}
"c" {
"source-value" 6.5310543204078275
"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" 0.1078899002446773
"source-unit" "eV"
}
"short-name" {
"source-value" [
"hcp"
]
}
"species" {
"source-value" [
"Kr"
"Kr"
]
}
"a" {
"source-value" 3.997291497153716
"source-unit" "angstrom"
}
"c" {
"source-value" 6.5310543204078275
"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"
}
}
]