Element = Lattice = Model = Element: Ca
Lattice: hcp
Model: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ca__MO_562200212426_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: -1.832509
Iterations: 40
Function evaluations: 85
Tmp Lattice Constants: [3.93810699]
Tmp Energy: -1.8325088428115377
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -1.832509
Iterations: 38
Function evaluations: 82
Tmp Lattice Constants: [3.93810706]
Tmp Energy: -1.832508842811537
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -1.832509
Iterations: 39
Function evaluations: 83
Tmp Lattice Constants: [3.93810697]
Tmp Energy: -1.8325088428115401
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -1.832509
Iterations: 36
Function evaluations: 77
Tmp Lattice Constants: [3.93810704]
Tmp Energy: -1.832508842811542
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -1.832509
Iterations: 37
Function evaluations: 82
Tmp Lattice Constants: [3.93810695]
Tmp Energy: -1.8325088428115388
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [3.938107043318455, 5.144721497915064]
Optimization terminated successfully.
Current function value: -1.832509
Iterations: 74
Function evaluations: 151
Tmp Lattice Constants: [3.93849239 6.42964202]
Tmp Energy: -1.8325090772314117
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [3.938107043318455, 5.466266591534755]
Optimization terminated successfully.
Current function value: -1.832509
Iterations: 72
Function evaluations: 160
Tmp Lattice Constants: [3.93849249 6.42964199]
Tmp Energy: -1.8325090772314199
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [3.938107043318455, 5.7878116851544466]
Optimization terminated successfully.
Current function value: -1.832509
Iterations: 76
Function evaluations: 160
Tmp Lattice Constants: [3.93849256 6.42964193]
Tmp Energy: -1.8325090772314168
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [3.938107043318455, 6.109356778774138]
Optimization terminated successfully.
Current function value: -1.832509
Iterations: 71
Function evaluations: 151
Tmp Lattice Constants: [3.93849253 6.42964197]
Tmp Energy: -1.8325090772314132
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [3.938107043318455, 6.43090187239383]
Optimization terminated successfully.
Current function value: -1.832509
Iterations: 68
Function evaluations: 144
Tmp Lattice Constants: [3.93849247 6.42964187]
Tmp Energy: -1.8325090772314203
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [3.938107043318455, 6.752446966013522]
Optimization terminated successfully.
Current function value: -1.832509
Iterations: 76
Function evaluations: 160
Tmp Lattice Constants: [3.93849256 6.42964201]
Tmp Energy: -1.8325090772314165
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [3.938107043318455, 7.0739920596332135]
Optimization terminated successfully.
Current function value: -1.832509
Iterations: 73
Function evaluations: 154
Tmp Lattice Constants: [3.93849254 6.42964177]
Tmp Energy: -1.832509077231417
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [3.938107043318455, 7.395537153252904]
Optimization terminated successfully.
Current function value: -1.832509
Iterations: 75
Function evaluations: 156
Tmp Lattice Constants: [3.93849257 6.42964171]
Tmp Energy: -1.8325090772314105
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [3.938107043318455, 7.717082246872595]
Optimization terminated successfully.
Current function value: -1.832509
Iterations: 68
Function evaluations: 154
Tmp Lattice Constants: [3.93849246 6.42964196]
Tmp Energy: -1.8325090772314148
--------
Lattice Constants: [3.93849247 6.42964187]
Energy: -1.8325090772314203
Lattice Constants: 3.938492472125209 6.429641865521914
[
{
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"instance-id" 1
"cauchy-stress" {
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}
{
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"instance-id" 2
"cohesive-free-energy" {
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"short-name" {
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]