Element = Lattice = Model = Element: Cu
Lattice: hcp
Model: EMT_Asap_MetalGlass_BaileySchiotzJacobsen_2004_CuMg__MO_228059236215_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: -3.521124
Iterations: 35
Function evaluations: 76
Tmp Lattice Constants: [2.53695775]
Tmp Energy: -3.5211244962473724
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -3.521124
Iterations: 34
Function evaluations: 74
Tmp Lattice Constants: [2.53695779]
Tmp Energy: -3.5211244962473707
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -3.521124
Iterations: 33
Function evaluations: 69
Tmp Lattice Constants: [2.53695779]
Tmp Energy: -3.5211244962473693
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -3.521124
Iterations: 35
Function evaluations: 75
Tmp Lattice Constants: [2.53695776]
Tmp Energy: -3.521124496247375
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -3.521124
Iterations: 36
Function evaluations: 77
Tmp Lattice Constants: [2.53695779]
Tmp Energy: -3.521124496247378
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.5369577947072672, 3.314267784538284]
Optimization terminated successfully.
Current function value: -3.521125
Iterations: 73
Function evaluations: 154
Tmp Lattice Constants: [2.53726026 4.14184044]
Tmp Energy: -3.521125001570566
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.5369577947072672, 3.5214095210719267]
Optimization terminated successfully.
Current function value: -3.521125
Iterations: 72
Function evaluations: 156
Tmp Lattice Constants: [2.53726024 4.14184038]
Tmp Energy: -3.521125001570566
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.5369577947072672, 3.7285512576055697]
Optimization terminated successfully.
Current function value: -3.521125
Iterations: 69
Function evaluations: 145
Tmp Lattice Constants: [2.5372603 4.14184032]
Tmp Energy: -3.5211250015705726
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.5369577947072672, 3.9356929941392123]
Optimization terminated successfully.
Current function value: -3.521125
Iterations: 69
Function evaluations: 149
Tmp Lattice Constants: [2.53726028 4.14184041]
Tmp Energy: -3.5211250015705655
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.5369577947072672, 4.142834730672855]
Optimization terminated successfully.
Current function value: -3.521125
Iterations: 70
Function evaluations: 144
Tmp Lattice Constants: [2.5372603 4.14184037]
Tmp Energy: -3.5211250015705695
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.5369577947072672, 4.349976467206498]
Optimization terminated successfully.
Current function value: -3.521125
Iterations: 68
Function evaluations: 145
Tmp Lattice Constants: [2.53726029 4.14184028]
Tmp Energy: -3.521125001570565
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.5369577947072672, 4.557118203740141]
Optimization terminated successfully.
Current function value: -3.521125
Iterations: 69
Function evaluations: 146
Tmp Lattice Constants: [2.53726024 4.14184038]
Tmp Energy: -3.521125001570572
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.5369577947072672, 4.764259940273783]
Optimization terminated successfully.
Current function value: -3.521125
Iterations: 68
Function evaluations: 148
Tmp Lattice Constants: [2.53726026 4.14184048]
Tmp Energy: -3.521125001570563
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.5369577947072672, 4.971401676807426]
Optimization terminated successfully.
Current function value: -3.521125
Iterations: 74
Function evaluations: 157
Tmp Lattice Constants: [2.53726029 4.14184033]
Tmp Energy: -3.521125001570571
--------
Lattice Constants: [2.5372603 4.14184032]
Energy: -3.5211250015705726
Lattice Constants: 2.5372602961728368 4.141840317551473
[
{
"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" 2.5372602961728368
"source-unit" "angstrom"
}
"c" {
"source-value" 4.141840317551473
"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" 3.5211250015705726
"source-unit" "eV"
}
"short-name" {
"source-value" [
"hcp"
]
}
"species" {
"source-value" [
"Cu"
"Cu"
]
}
"a" {
"source-value" 2.5372602961728368
"source-unit" "angstrom"
}
"c" {
"source-value" 4.141840317551473
"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"
}
}
]