Element = Lattice = Model = Element: Ni
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: -16.022020
Iterations: 35
Function evaluations: 75
Tmp Lattice Constants: [2.44894451]
Tmp Energy: -16.0220198959
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -16.022020
Iterations: 36
Function evaluations: 77
Tmp Lattice Constants: [2.44894449]
Tmp Energy: -16.0220198959
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -16.022020
Iterations: 33
Function evaluations: 72
Tmp Lattice Constants: [2.44894449]
Tmp Energy: -16.0220198959
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -16.022020
Iterations: 34
Function evaluations: 74
Tmp Lattice Constants: [2.44894451]
Tmp Energy: -16.0220198959
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -16.022020
Iterations: 35
Function evaluations: 74
Tmp Lattice Constants: [2.44894452]
Tmp Energy: -16.0220198959
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.448944511264563, 3.199287712526779]
Optimization terminated successfully.
Current function value: -16.278442
Iterations: 70
Function evaluations: 150
Tmp Lattice Constants: [2.40013393 4.12816407]
Tmp Energy: -16.2784417047
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.448944511264563, 3.3992431945597024]
Optimization terminated successfully.
Current function value: -16.278442
Iterations: 75
Function evaluations: 156
Tmp Lattice Constants: [2.40013393 4.12816409]
Tmp Energy: -16.2784417047
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.448944511264563, 3.5991986765926263]
Optimization terminated successfully.
Current function value: -16.278442
Iterations: 79
Function evaluations: 164
Tmp Lattice Constants: [2.40013393 4.12816407]
Tmp Energy: -16.2784417047
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.448944511264563, 3.7991541586255497]
Optimization terminated successfully.
Current function value: -16.278442
Iterations: 74
Function evaluations: 158
Tmp Lattice Constants: [2.40013394 4.1281641 ]
Tmp Energy: -16.2784417047
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.448944511264563, 3.9991096406584736]
Optimization terminated successfully.
Current function value: -16.278442
Iterations: 69
Function evaluations: 148
Tmp Lattice Constants: [2.40013393 4.12816411]
Tmp Energy: -16.2784417047
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.448944511264563, 4.1990651226913975]
Optimization terminated successfully.
Current function value: -16.278442
Iterations: 61
Function evaluations: 139
Tmp Lattice Constants: [2.40013393 4.12816413]
Tmp Energy: -16.2784417047
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.448944511264563, 4.399020604724321]
Optimization terminated successfully.
Current function value: -16.278442
Iterations: 67
Function evaluations: 145
Tmp Lattice Constants: [2.40013393 4.12816411]
Tmp Energy: -16.2784417047
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.448944511264563, 4.5989760867572445]
Optimization terminated successfully.
Current function value: -16.278442
Iterations: 72
Function evaluations: 152
Tmp Lattice Constants: [2.40013393 4.12816402]
Tmp Energy: -16.2784417047
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.448944511264563, 4.798931568790168]
Optimization terminated successfully.
Current function value: -16.278442
Iterations: 76
Function evaluations: 157
Tmp Lattice Constants: [2.40013392 4.12816411]
Tmp Energy: -16.2784417047
--------
Lattice Constants: [2.40013392 4.12816411]
Energy: -16.2784417047
Lattice Constants: 2.400133924 4.12816410656
[
{
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"instance-id" 1
"cauchy-stress" {
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{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal"
"instance-id" 2
"cohesive-free-energy" {
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"short-name" {
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]