Element = Lattice = Model = Element: Re
Lattice: hcp
Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
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: -36.961497
Iterations: 37
Function evaluations: 79
Tmp Lattice Constants: [2.93715579]
Tmp Energy: -36.961497031357446
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -36.961497
Iterations: 37
Function evaluations: 79
Tmp Lattice Constants: [2.93715576]
Tmp Energy: -36.96149703135728
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -36.961497
Iterations: 34
Function evaluations: 73
Tmp Lattice Constants: [2.93715577]
Tmp Energy: -36.9614970313574
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -36.961497
Iterations: 32
Function evaluations: 70
Tmp Lattice Constants: [2.93715581]
Tmp Energy: -36.961497031357304
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -36.961497
Iterations: 32
Function evaluations: 70
Tmp Lattice Constants: [2.93715578]
Tmp Energy: -36.96149703135737
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.937155793607237, 3.8370842610117935]
Optimization terminated successfully.
Current function value: -36.961497
Iterations: 72
Function evaluations: 149
Tmp Lattice Constants: [2.93713628 4.79641898]
Tmp Energy: -36.96149709502952
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.937155793607237, 4.07690202732503]
Optimization terminated successfully.
Current function value: -36.961497
Iterations: 72
Function evaluations: 152
Tmp Lattice Constants: [2.93713626 4.79641907]
Tmp Energy: -36.96149709502962
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.937155793607237, 4.316719793638268]
Optimization terminated successfully.
Current function value: -36.961497
Iterations: 78
Function evaluations: 164
Tmp Lattice Constants: [2.93713624 4.79641907]
Tmp Energy: -36.961497095029635
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.937155793607237, 4.556537559951504]
Optimization terminated successfully.
Current function value: -36.961497
Iterations: 66
Function evaluations: 145
Tmp Lattice Constants: [2.93713625 4.79641911]
Tmp Energy: -36.96149709502976
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.937155793607237, 4.796355326264742]
Optimization terminated successfully.
Current function value: -36.961497
Iterations: 67
Function evaluations: 146
Tmp Lattice Constants: [2.93713626 4.79641909]
Tmp Energy: -36.96149709502971
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.937155793607237, 5.036173092577979]
Optimization terminated successfully.
Current function value: -36.961497
Iterations: 76
Function evaluations: 156
Tmp Lattice Constants: [2.93713626 4.79641909]
Tmp Energy: -36.9614970950297
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.937155793607237, 5.275990858891216]
Optimization terminated successfully.
Current function value: -36.961497
Iterations: 75
Function evaluations: 161
Tmp Lattice Constants: [2.93713626 4.79641904]
Tmp Energy: -36.96149709502963
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.937155793607237, 5.5158086252044525]
Optimization terminated successfully.
Current function value: -36.961497
Iterations: 78
Function evaluations: 164
Tmp Lattice Constants: [2.93713624 4.7964191 ]
Tmp Energy: -36.96149709502969
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.937155793607237, 5.75562639151769]
Optimization terminated successfully.
Current function value: -36.961497
Iterations: 72
Function evaluations: 155
Tmp Lattice Constants: [2.93713624 4.79641899]
Tmp Energy: -36.961497095029515
--------
Lattice Constants: [2.93713625 4.79641911]
Energy: -36.96149709502976
Lattice Constants: 2.9371362516052324 4.796419105055594
[
{
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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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