Element = Lattice = Model = Element: Si
Lattice: hcp
Model: Tersoff_LAMMPS_Tersoff_PRB38_1988_Si__MO_186459956893_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: -3.815841
Iterations: 35
Function evaluations: 73
Tmp Lattice Constants: [2.74629975]
Tmp Energy: -3.8158409859
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -3.815841
Iterations: 35
Function evaluations: 75
Tmp Lattice Constants: [2.74629975]
Tmp Energy: -3.8158409859
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -3.815841
Iterations: 33
Function evaluations: 69
Tmp Lattice Constants: [2.74629975]
Tmp Energy: -3.8158409859
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -3.815841
Iterations: 32
Function evaluations: 68
Tmp Lattice Constants: [2.74629975]
Tmp Energy: -3.8158409859
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -3.815841
Iterations: 34
Function evaluations: 73
Tmp Lattice Constants: [2.74629975]
Tmp Energy: -3.8158409859
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.7462997481226936, 3.5877509672717673]
Optimization terminated successfully.
Current function value: -3.668515
Iterations: 67
Function evaluations: 145
Tmp Lattice Constants: [3.21662724 3.43367092]
Tmp Energy: -3.66851530602
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.7462997481226936, 3.8119854027262523]
Optimization terminated successfully.
Current function value: -3.668515
Iterations: 73
Function evaluations: 157
Tmp Lattice Constants: [3.21662718 3.43367105]
Tmp Energy: -3.66851530602
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.7462997481226936, 4.036219838180738]
Optimization terminated successfully.
Current function value: -3.983068
Iterations: 74
Function evaluations: 160
Tmp Lattice Constants: [2.69581791 4.82938028]
Tmp Energy: -3.98306795704
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.7462997481226936, 4.260454273635223]
Optimization terminated successfully.
Current function value: -3.983068
Iterations: 70
Function evaluations: 150
Tmp Lattice Constants: [2.69581797 4.8293803 ]
Tmp Energy: -3.98306795704
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.7462997481226936, 4.484688709089709]
Optimization terminated successfully.
Current function value: -3.983068
Iterations: 74
Function evaluations: 152
Tmp Lattice Constants: [2.69581794 4.82938019]
Tmp Energy: -3.98306795704
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.7462997481226936, 4.708923144544195]
Optimization terminated successfully.
Current function value: -3.983068
Iterations: 64
Function evaluations: 144
Tmp Lattice Constants: [2.69581796 4.82938039]
Tmp Energy: -3.98306795704
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.7462997481226936, 4.933157579998681]
Optimization terminated successfully.
Current function value: -3.983068
Iterations: 67
Function evaluations: 146
Tmp Lattice Constants: [2.69581794 4.82938025]
Tmp Energy: -3.98306795704
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.7462997481226936, 5.157392015453165]
Optimization terminated successfully.
Current function value: -3.983068
Iterations: 69
Function evaluations: 149
Tmp Lattice Constants: [2.69581796 4.82938019]
Tmp Energy: -3.98306795704
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.7462997481226936, 5.381626450907651]
Optimization terminated successfully.
Current function value: -3.983068
Iterations: 74
Function evaluations: 157
Tmp Lattice Constants: [2.6958179 4.82938024]
Tmp Energy: -3.98306795704
--------
Lattice Constants: [2.69581794 4.82938025]
Energy: -3.98306795704
Lattice Constants: 2.69581793919 4.82938024711
[
{
"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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"cohesive-free-energy" {
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