Element = Lattice = Model = Element: Au
Lattice: hcp
Model: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Au__MO_017524376569_001
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: -3.799007
Iterations: 35
Function evaluations: 76
Tmp Lattice Constants: [2.86825757]
Tmp Energy: -3.7990072897929457
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -3.799007
Iterations: 35
Function evaluations: 76
Tmp Lattice Constants: [2.86825759]
Tmp Energy: -3.799007289792941
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -3.799007
Iterations: 36
Function evaluations: 77
Tmp Lattice Constants: [2.86825758]
Tmp Energy: -3.7990072897929466
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -3.799007
Iterations: 32
Function evaluations: 69
Tmp Lattice Constants: [2.86825757]
Tmp Energy: -3.7990072897929488
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -3.799007
Iterations: 34
Function evaluations: 73
Tmp Lattice Constants: [2.86825753]
Tmp Energy: -3.7990072897929354
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.8682575742248444, 3.747076004119422]
Optimization terminated successfully.
Current function value: -3.799008
Iterations: 75
Function evaluations: 158
Tmp Lattice Constants: [2.86791942 4.68496545]
Tmp Energy: -3.799007691993416
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.8682575742248444, 3.9812682543768854]
Optimization terminated successfully.
Current function value: -3.799008
Iterations: 73
Function evaluations: 156
Tmp Lattice Constants: [2.8679195 4.68496511]
Tmp Energy: -3.799007691993411
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.8682575742248444, 4.21546050463435]
Optimization terminated successfully.
Current function value: -3.799008
Iterations: 69
Function evaluations: 148
Tmp Lattice Constants: [2.86791945 4.68496525]
Tmp Energy: -3.7990076919934195
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.8682575742248444, 4.4496527548918134]
Optimization terminated successfully.
Current function value: -3.799008
Iterations: 69
Function evaluations: 148
Tmp Lattice Constants: [2.86791941 4.68496533]
Tmp Energy: -3.7990076919934097
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.8682575742248444, 4.683845005149277]
Optimization terminated successfully.
Current function value: -3.799008
Iterations: 68
Function evaluations: 149
Tmp Lattice Constants: [2.86791945 4.68496526]
Tmp Energy: -3.7990076919934155
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.8682575742248444, 4.918037255406741]
Optimization terminated successfully.
Current function value: -3.799008
Iterations: 68
Function evaluations: 144
Tmp Lattice Constants: [2.86791945 4.68496531]
Tmp Energy: -3.7990076919934177
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.8682575742248444, 5.152229505664206]
Optimization terminated successfully.
Current function value: -3.799008
Iterations: 69
Function evaluations: 148
Tmp Lattice Constants: [2.86791941 4.68496527]
Tmp Energy: -3.7990076919934133
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.8682575742248444, 5.386421755921669]
Optimization terminated successfully.
Current function value: -3.799008
Iterations: 71
Function evaluations: 152
Tmp Lattice Constants: [2.86791942 4.6849653 ]
Tmp Energy: -3.799007691993417
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.8682575742248444, 5.6206140061791325]
Optimization terminated successfully.
Current function value: -3.799008
Iterations: 77
Function evaluations: 162
Tmp Lattice Constants: [2.86791943 4.68496536]
Tmp Energy: -3.799007691993414
--------
Lattice Constants: [2.86791945 4.68496525]
Energy: -3.7990076919934195
Lattice Constants: 2.8679194515416517 4.6849652536259
[
{
"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" [
"Au"
"Au"
]
}
"a" {
"source-value" 2.8679194515416517
"source-unit" "angstrom"
}
"c" {
"source-value" 4.6849652536259
"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" 3.7990076919934195
"source-unit" "eV"
}
"short-name" {
"source-value" [
"hcp"
]
}
"species" {
"source-value" [
"Au"
"Au"
]
}
"a" {
"source-value" 2.8679194515416517
"source-unit" "angstrom"
}
"c" {
"source-value" 4.6849652536259
"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"
}
}
]