Element = Lattice = Model = Element: B
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: -22.901839
Iterations: 36
Function evaluations: 75
Tmp Lattice Constants: [1.67871348]
Tmp Energy: -22.9018389943
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -22.901839
Iterations: 35
Function evaluations: 76
Tmp Lattice Constants: [1.67871349]
Tmp Energy: -22.9018389943
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -22.901839
Iterations: 37
Function evaluations: 78
Tmp Lattice Constants: [1.67871346]
Tmp Energy: -22.9018389943
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -22.901839
Iterations: 37
Function evaluations: 78
Tmp Lattice Constants: [1.67871349]
Tmp Energy: -22.9018389943
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -22.901839
Iterations: 38
Function evaluations: 81
Tmp Lattice Constants: [1.67871349]
Tmp Energy: -22.9018389943
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [1.6787134841084477, 2.193062112210909]
Optimization terminated successfully.
Current function value: -23.268368
Iterations: 71
Function evaluations: 149
Tmp Lattice Constants: [1.64525459 2.82979248]
Tmp Energy: -23.268367813
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [1.6787134841084477, 2.3301284942240903]
Optimization terminated successfully.
Current function value: -23.268368
Iterations: 75
Function evaluations: 158
Tmp Lattice Constants: [1.6452546 2.82979244]
Tmp Energy: -23.268367813
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [1.6787134841084477, 2.4671948762372726]
Optimization terminated successfully.
Current function value: -23.268368
Iterations: 69
Function evaluations: 147
Tmp Lattice Constants: [1.64525459 2.82979248]
Tmp Energy: -23.268367813
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [1.6787134841084477, 2.604261258250454]
Optimization terminated successfully.
Current function value: -23.268368
Iterations: 77
Function evaluations: 155
Tmp Lattice Constants: [1.64525458 2.82979249]
Tmp Energy: -23.268367813
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [1.6787134841084477, 2.741327640263636]
Optimization terminated successfully.
Current function value: -23.268368
Iterations: 70
Function evaluations: 146
Tmp Lattice Constants: [1.64525459 2.8297925 ]
Tmp Energy: -23.268367813
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [1.6787134841084477, 2.878394022276818]
Optimization terminated successfully.
Current function value: -23.268368
Iterations: 63
Function evaluations: 140
Tmp Lattice Constants: [1.64525458 2.82979251]
Tmp Energy: -23.268367813
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [1.6787134841084477, 3.0154604042899997]
Optimization terminated successfully.
Current function value: -23.268368
Iterations: 73
Function evaluations: 153
Tmp Lattice Constants: [1.6452546 2.82979248]
Tmp Energy: -23.268367813
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [1.6787134841084477, 3.152526786303181]
Optimization terminated successfully.
Current function value: -23.268368
Iterations: 76
Function evaluations: 162
Tmp Lattice Constants: [1.64525459 2.8297925 ]
Tmp Energy: -23.268367813
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [1.6787134841084477, 3.289593168316363]
Optimization terminated successfully.
Current function value: -23.268368
Iterations: 68
Function evaluations: 149
Tmp Lattice Constants: [1.6452546 2.82979245]
Tmp Energy: -23.268367813
--------
Lattice Constants: [1.64525459 2.82979248]
Energy: -23.268367813
Lattice Constants: 1.64525459214 2.82979247679
[
{
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"instance-id" 1
"cauchy-stress" {
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{
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"cohesive-free-energy" {
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"short-name" {
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