Element = Lattice = Model = Element: Cu
Lattice: hcp
Model: EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_CuTa__MO_950828638160_000
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: -3.534102
Iterations: 34
Function evaluations: 73
Tmp Lattice Constants: [2.56896114]
Tmp Energy: -3.534102312759935
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -3.534102
Iterations: 35
Function evaluations: 75
Tmp Lattice Constants: [2.56896115]
Tmp Energy: -3.5341023127599445
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -3.534102
Iterations: 32
Function evaluations: 72
Tmp Lattice Constants: [2.56896114]
Tmp Energy: -3.5341023127599405
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -3.534102
Iterations: 33
Function evaluations: 72
Tmp Lattice Constants: [2.56896115]
Tmp Energy: -3.5341023127599405
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -3.534102
Iterations: 34
Function evaluations: 74
Tmp Lattice Constants: [2.56896114]
Tmp Energy: -3.5341023127599396
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.568961152259726, 3.3560767957699484]
Optimization terminated successfully.
Current function value: -3.537292
Iterations: 72
Function evaluations: 152
Tmp Lattice Constants: [2.54525958 4.26879805]
Tmp Energy: -3.537292027936059
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.568961152259726, 3.56583159550557]
Optimization terminated successfully.
Current function value: -3.537292
Iterations: 77
Function evaluations: 159
Tmp Lattice Constants: [2.54525963 4.26879791]
Tmp Energy: -3.537292027936076
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.568961152259726, 3.775586395241192]
Optimization terminated successfully.
Current function value: -3.537292
Iterations: 69
Function evaluations: 144
Tmp Lattice Constants: [2.54525964 4.26879789]
Tmp Energy: -3.5372920279360724
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.568961152259726, 3.9853411949768134]
Optimization terminated successfully.
Current function value: -3.537292
Iterations: 66
Function evaluations: 142
Tmp Lattice Constants: [2.54525966 4.26879793]
Tmp Energy: -3.537292027936062
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.568961152259726, 4.195095994712435]
Optimization terminated successfully.
Current function value: -3.537292
Iterations: 64
Function evaluations: 140
Tmp Lattice Constants: [2.54525964 4.26879797]
Tmp Energy: -3.5372920279360764
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.568961152259726, 4.404850794448057]
Optimization terminated successfully.
Current function value: -3.537292
Iterations: 66
Function evaluations: 144
Tmp Lattice Constants: [2.54525963 4.26879805]
Tmp Energy: -3.5372920279360622
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.568961152259726, 4.614605594183679]
Optimization terminated successfully.
Current function value: -3.537292
Iterations: 69
Function evaluations: 148
Tmp Lattice Constants: [2.54525969 4.26879788]
Tmp Energy: -3.537292027936059
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.568961152259726, 4.8243603939193]
Optimization terminated successfully.
Current function value: -3.537292
Iterations: 70
Function evaluations: 156
Tmp Lattice Constants: [2.54525963 4.26879793]
Tmp Energy: -3.5372920279360756
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.568961152259726, 5.034115193654922]
Optimization terminated successfully.
Current function value: -3.537292
Iterations: 70
Function evaluations: 158
Tmp Lattice Constants: [2.54525964 4.268798 ]
Tmp Energy: -3.53729202793607
--------
Lattice Constants: [2.54525964 4.26879797]
Energy: -3.5372920279360764
Lattice Constants: 2.5452596385834108 4.268797967413489
[
{
"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" [
"Cu"
"Cu"
]
}
"a" {
"source-value" 2.5452596385834108
"source-unit" "angstrom"
}
"c" {
"source-value" 4.268797967413489
"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" 3.5372920279360764
"source-unit" "eV"
}
"short-name" {
"source-value" [
"hcp"
]
}
"species" {
"source-value" [
"Cu"
"Cu"
]
}
"a" {
"source-value" 2.5452596385834108
"source-unit" "angstrom"
}
"c" {
"source-value" 4.268797967413489
"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"
}
}
]