Element = Lattice = Model = Element: C
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: -49.164962
Iterations: 34
Function evaluations: 71
Tmp Lattice Constants: [1.50096956]
Tmp Energy: -49.1649624175
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -49.164962
Iterations: 37
Function evaluations: 78
Tmp Lattice Constants: [1.50096956]
Tmp Energy: -49.1649624175
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -49.164962
Iterations: 37
Function evaluations: 77
Tmp Lattice Constants: [1.50096955]
Tmp Energy: -49.1649624175
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -49.164962
Iterations: 37
Function evaluations: 80
Tmp Lattice Constants: [1.50096956]
Tmp Energy: -49.1649624175
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -49.164962
Iterations: 38
Function evaluations: 82
Tmp Lattice Constants: [1.50096956]
Tmp Energy: -49.1649624175
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [1.500969555607297, 1.9608584163679463]
Optimization terminated successfully.
Current function value: -49.951815
Iterations: 71
Function evaluations: 154
Tmp Lattice Constants: [1.47105333 2.53017111]
Tmp Energy: -49.9518153669
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [1.500969555607297, 2.083412067390943]
Optimization terminated successfully.
Current function value: -49.951815
Iterations: 80
Function evaluations: 162
Tmp Lattice Constants: [1.47105333 2.53017111]
Tmp Energy: -49.9518153669
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [1.500969555607297, 2.20596571841394]
Optimization terminated successfully.
Current function value: -49.951815
Iterations: 71
Function evaluations: 148
Tmp Lattice Constants: [1.47105334 2.5301711 ]
Tmp Energy: -49.9518153669
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [1.500969555607297, 2.328519369436936]
Optimization terminated successfully.
Current function value: -49.951815
Iterations: 68
Function evaluations: 146
Tmp Lattice Constants: [1.47105334 2.53017112]
Tmp Energy: -49.9518153669
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [1.500969555607297, 2.451073020459933]
Optimization terminated successfully.
Current function value: -49.951815
Iterations: 62
Function evaluations: 134
Tmp Lattice Constants: [1.47105333 2.53017113]
Tmp Energy: -49.9518153669
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [1.500969555607297, 2.5736266714829297]
Optimization terminated successfully.
Current function value: -49.951815
Iterations: 69
Function evaluations: 143
Tmp Lattice Constants: [1.47105333 2.53017112]
Tmp Energy: -49.9518153669
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [1.500969555607297, 2.6961803225059264]
Optimization terminated successfully.
Current function value: -49.951815
Iterations: 77
Function evaluations: 162
Tmp Lattice Constants: [1.47105334 2.53017115]
Tmp Energy: -49.9518153669
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [1.500969555607297, 2.8187339735289227]
Optimization terminated successfully.
Current function value: -49.951815
Iterations: 66
Function evaluations: 143
Tmp Lattice Constants: [1.47105332 2.53017114]
Tmp Energy: -49.9518153669
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [1.500969555607297, 2.9412876245519195]
Optimization terminated successfully.
Current function value: -49.951815
Iterations: 68
Function evaluations: 143
Tmp Lattice Constants: [1.47105333 2.53017114]
Tmp Energy: -49.9518153669
--------
Lattice Constants: [1.47105333 2.53017113]
Energy: -49.9518153669
Lattice Constants: 1.47105332746 2.53017112943
[
{
"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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"source-unit" "eV"
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"short-name" {
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"a" {
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]