Element = Lattice = Model = Element: Ru
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: -15.142082
Iterations: 36
Function evaluations: 75
Tmp Lattice Constants: [2.88342841]
Tmp Energy: -15.1420824479
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -15.142082
Iterations: 36
Function evaluations: 75
Tmp Lattice Constants: [2.88342839]
Tmp Energy: -15.1420824479
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -15.142082
Iterations: 34
Function evaluations: 70
Tmp Lattice Constants: [2.88342838]
Tmp Energy: -15.1420824479
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -15.142082
Iterations: 32
Function evaluations: 68
Tmp Lattice Constants: [2.88342839]
Tmp Energy: -15.1420824479
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -15.142082
Iterations: 33
Function evaluations: 70
Tmp Lattice Constants: [2.88342841]
Tmp Energy: -15.1420824479
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.883428407274186, 3.7668950974228026]
Optimization terminated successfully.
Current function value: -15.384421
Iterations: 75
Function evaluations: 161
Tmp Lattice Constants: [2.825958 4.86056978]
Tmp Energy: -15.384421391
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.883428407274186, 4.002326041011727]
Optimization terminated successfully.
Current function value: -15.384421
Iterations: 77
Function evaluations: 158
Tmp Lattice Constants: [2.82595802 4.86056979]
Tmp Energy: -15.384421391
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.883428407274186, 4.237756984600653]
Optimization terminated successfully.
Current function value: -15.384421
Iterations: 70
Function evaluations: 146
Tmp Lattice Constants: [2.825958 4.86056979]
Tmp Energy: -15.384421391
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.883428407274186, 4.473187928189578]
Optimization terminated successfully.
Current function value: -15.384421
Iterations: 74
Function evaluations: 158
Tmp Lattice Constants: [2.825958 4.86056972]
Tmp Energy: -15.384421391
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.883428407274186, 4.708618871778503]
Optimization terminated successfully.
Current function value: -15.384421
Iterations: 68
Function evaluations: 150
Tmp Lattice Constants: [2.825958 4.86056976]
Tmp Energy: -15.384421391
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.883428407274186, 4.944049815367428]
Optimization terminated successfully.
Current function value: -15.384421
Iterations: 66
Function evaluations: 146
Tmp Lattice Constants: [2.82595802 4.86056974]
Tmp Energy: -15.384421391
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.883428407274186, 5.179480758956354]
Optimization terminated successfully.
Current function value: -15.384421
Iterations: 70
Function evaluations: 156
Tmp Lattice Constants: [2.82595801 4.86056975]
Tmp Energy: -15.384421391
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.883428407274186, 5.414911702545278]
Optimization terminated successfully.
Current function value: -15.384421
Iterations: 72
Function evaluations: 155
Tmp Lattice Constants: [2.82595798 4.86056978]
Tmp Energy: -15.384421391
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.883428407274186, 5.650342646134203]
Optimization terminated successfully.
Current function value: -15.384421
Iterations: 75
Function evaluations: 157
Tmp Lattice Constants: [2.82595801 4.86056978]
Tmp Energy: -15.384421391
--------
Lattice Constants: [2.82595801 4.86056975]
Energy: -15.384421391
Lattice Constants: 2.82595800761 4.86056974659
[
{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt"
"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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]