Element = Lattice = Model = Element: As
Lattice: hcp
Model: Tersoff_LAMMPS_AlbeNordlundNord_2002_GaAs__MO_799020228312_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: -2.474218
Iterations: 37
Function evaluations: 79
Tmp Lattice Constants: [2.91730548]
Tmp Energy: -2.4742179968518547
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -2.474218
Iterations: 36
Function evaluations: 77
Tmp Lattice Constants: [2.9173055]
Tmp Energy: -2.4742179968518547
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -2.474218
Iterations: 34
Function evaluations: 72
Tmp Lattice Constants: [2.91730549]
Tmp Energy: -2.4742179968518547
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -2.474218
Iterations: 33
Function evaluations: 69
Tmp Lattice Constants: [2.9173055]
Tmp Energy: -2.474217996851855
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -2.474218
Iterations: 34
Function evaluations: 72
Tmp Lattice Constants: [2.91730549]
Tmp Energy: -2.4742179968518547
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.9173054991289975, 3.8111519448967677]
Optimization terminated successfully.
Current function value: -2.519339
Iterations: 71
Function evaluations: 150
Tmp Lattice Constants: [3.24999959 3.99082225]
Tmp Energy: -2.5193385982478382
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.9173054991289975, 4.049348941452815]
Optimization terminated successfully.
Current function value: -2.519339
Iterations: 75
Function evaluations: 155
Tmp Lattice Constants: [3.2499996 3.99082221]
Tmp Energy: -2.5193385982478382
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.9173054991289975, 4.287545938008864]
Optimization terminated successfully.
Current function value: -2.519339
Iterations: 69
Function evaluations: 148
Tmp Lattice Constants: [3.24999959 3.9908222 ]
Tmp Energy: -2.5193385982478373
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.9173054991289975, 4.525742934564912]
Optimization terminated successfully.
Current function value: -2.519339
Iterations: 70
Function evaluations: 150
Tmp Lattice Constants: [3.24999961 3.99082222]
Tmp Energy: -2.5193385982478382
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.9173054991289975, 4.76393993112096]
Optimization terminated successfully.
Current function value: -2.519339
Iterations: 71
Function evaluations: 152
Tmp Lattice Constants: [3.24999959 3.99082225]
Tmp Energy: -2.5193385982478382
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.9173054991289975, 5.002136927677007]
Optimization terminated successfully.
Current function value: -2.519339
Iterations: 88
Function evaluations: 177
Tmp Lattice Constants: [3.24999959 3.99082222]
Tmp Energy: -2.5193385982478382
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.9173054991289975, 5.240333924233056]
Optimization terminated successfully.
Current function value: -2.519339
Iterations: 83
Function evaluations: 171
Tmp Lattice Constants: [3.24999959 3.99082224]
Tmp Energy: -2.5193385982478387
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.9173054991289975, 5.478530920789103]
Optimization terminated successfully.
Current function value: -2.519339
Iterations: 77
Function evaluations: 159
Tmp Lattice Constants: [3.2499996 3.99082221]
Tmp Energy: -2.5193385982478387
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.9173054991289975, 5.7167279173451515]
Optimization terminated successfully.
Current function value: -2.519339
Iterations: 79
Function evaluations: 164
Tmp Lattice Constants: [3.2499996 3.99082224]
Tmp Energy: -2.519338598247838
--------
Lattice Constants: [3.24999959 3.99082224]
Energy: -2.5193385982478387
Lattice Constants: 3.24999959291674 3.9908222403734444
[
{
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"instance-id" 1
"cauchy-stress" {
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{
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