Element = Lattice = Model = Element: Te
Lattice: hcp
Model: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_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: -2.169001
Iterations: 38
Function evaluations: 81
Tmp Lattice Constants: [3.63594336]
Tmp Energy: -2.169000974704667
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -2.169001
Iterations: 38
Function evaluations: 82
Tmp Lattice Constants: [3.63594336]
Tmp Energy: -2.1690009747046672
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -2.169001
Iterations: 37
Function evaluations: 78
Tmp Lattice Constants: [3.63594336]
Tmp Energy: -2.169000974704668
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -2.169001
Iterations: 36
Function evaluations: 77
Tmp Lattice Constants: [3.63594336]
Tmp Energy: -2.169000974704667
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -2.169001
Iterations: 35
Function evaluations: 75
Tmp Lattice Constants: [3.63594336]
Tmp Energy: -2.1690009747046677
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [3.635943364817649, 4.74997652131274]
Optimization terminated successfully.
Current function value: -2.169001
Iterations: 75
Function evaluations: 154
Tmp Lattice Constants: [3.63594336 5.93747069]
Tmp Energy: -2.169000974704666
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [3.635943364817649, 5.046850053894786]
Optimization terminated successfully.
Current function value: -2.169001
Iterations: 74
Function evaluations: 157
Tmp Lattice Constants: [3.63594335 5.93747069]
Tmp Energy: -2.1690009747046672
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [3.635943364817649, 5.343723586476832]
Optimization terminated successfully.
Current function value: -2.169001
Iterations: 69
Function evaluations: 153
Tmp Lattice Constants: [3.63594337 5.93747063]
Tmp Energy: -2.169000974704668
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [3.635943364817649, 5.640597119058878]
Optimization terminated successfully.
Current function value: -2.169001
Iterations: 66
Function evaluations: 149
Tmp Lattice Constants: [3.63594336 5.93747066]
Tmp Energy: -2.1690009747046695
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [3.635943364817649, 5.937470651640925]
Optimization terminated successfully.
Current function value: -2.169001
Iterations: 74
Function evaluations: 149
Tmp Lattice Constants: [3.63594337 5.93747061]
Tmp Energy: -2.169000974704669
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [3.635943364817649, 6.234344184222971]
Optimization terminated successfully.
Current function value: -2.169001
Iterations: 71
Function evaluations: 153
Tmp Lattice Constants: [3.63594337 5.93747065]
Tmp Energy: -2.169000974704669
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [3.635943364817649, 6.531217716805018]
Optimization terminated successfully.
Current function value: -2.169001
Iterations: 77
Function evaluations: 157
Tmp Lattice Constants: [3.63594336 5.93747064]
Tmp Energy: -2.1690009747046677
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [3.635943364817649, 6.828091249387063]
Optimization terminated successfully.
Current function value: -2.169001
Iterations: 74
Function evaluations: 156
Tmp Lattice Constants: [3.63594336 5.9374707 ]
Tmp Energy: -2.1690009747046664
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [3.635943364817649, 7.124964781969109]
Optimization terminated successfully.
Current function value: -2.169001
Iterations: 73
Function evaluations: 158
Tmp Lattice Constants: [3.63594336 5.93747063]
Tmp Energy: -2.169000974704668
--------
Lattice Constants: [3.63594336 5.93747066]
Energy: -2.1690009747046695
Lattice Constants: 3.63594336081435 5.937470658629891
[
{
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"instance-id" 1
"cauchy-stress" {
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{
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"cohesive-free-energy" {
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