Element = Lattice = Model = Element: Si
Lattice: hcp
Model: EDIP_BOP_Bazant_Kaxiras_Si__MO_958932894036_001
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: -3.228671
Iterations: 37
Function evaluations: 77
Tmp Lattice Constants: [ 2.86262687]
Tmp Energy: -3.22867053992
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -3.228671
Iterations: 36
Function evaluations: 74
Tmp Lattice Constants: [ 2.86262687]
Tmp Energy: -3.22867053992
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -3.228671
Iterations: 35
Function evaluations: 75
Tmp Lattice Constants: [ 2.86262687]
Tmp Energy: -3.22867053992
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -3.228671
Iterations: 32
Function evaluations: 66
Tmp Lattice Constants: [ 2.86262687]
Tmp Energy: -3.22867053992
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -3.228671
Iterations: 33
Function evaluations: 69
Tmp Lattice Constants: [ 2.86262687]
Tmp Energy: -3.22867053992
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.8626268684864069, 3.7397200809455913]
Optimization terminated successfully.
Current function value: -3.605354
Iterations: 70
Function evaluations: 147
Tmp Lattice Constants: [ 3.22030757 3.75335422]
Tmp Energy: -3.60535398933
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.8626268684864069, 3.9734525860046905]
Optimization terminated successfully.
Current function value: -3.605354
Iterations: 70
Function evaluations: 146
Tmp Lattice Constants: [ 3.22030757 3.75335422]
Tmp Energy: -3.60535398933
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.8626268684864069, 4.2071850910637902]
Optimization terminated successfully.
Current function value: -3.605354
Iterations: 71
Function evaluations: 147
Tmp Lattice Constants: [ 3.22030755 3.75335425]
Tmp Energy: -3.60535398933
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.8626268684864069, 4.4409175961228895]
Optimization terminated successfully.
Current function value: -3.605354
Iterations: 79
Function evaluations: 161
Tmp Lattice Constants: [ 3.22030757 3.75335423]
Tmp Energy: -3.60535398933
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.8626268684864069, 4.6746501011819888]
Optimization terminated successfully.
Current function value: -3.605354
Iterations: 87
Function evaluations: 180
Tmp Lattice Constants: [ 3.22030758 3.75335422]
Tmp Energy: -3.60535398933
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.8626268684864069, 4.908382606241088]
Optimization terminated successfully.
Current function value: -3.605354
Iterations: 81
Function evaluations: 175
Tmp Lattice Constants: [ 3.22030757 3.75335422]
Tmp Energy: -3.60535398933
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.8626268684864069, 5.1421151113001882]
Optimization terminated successfully.
Current function value: -3.742010
Iterations: 96
Function evaluations: 219
Tmp Lattice Constants: [ 2.56022812 6.01378846]
Tmp Energy: -3.74201001778
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.8626268684864069, 5.3758476163592865]
Optimization terminated successfully.
Current function value: -3.742010
Iterations: 88
Function evaluations: 202
Tmp Lattice Constants: [ 2.56022813 6.14949507]
Tmp Energy: -3.74201001778
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.8626268684864069, 5.6095801214183867]
Optimization terminated successfully.
Current function value: -3.742010
Iterations: 92
Function evaluations: 221
Tmp Lattice Constants: [ 2.56022812 6.33535265]
Tmp Energy: -3.74201001778
--------
Lattice Constants: [ 2.56022812 6.33535265]
Energy: -3.74201001778
Lattice Constants: 2.56022812411 6.3353526485
[
{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt"
"instance-id" 1
"cauchy-stress" {
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{
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