Element = Lattice = Model = Element: Si
Lattice: hcp
Model: Tersoff_LAMMPS_Erhart_Albe_SiII_CSi__MO_408791041969_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: -3.910239
Iterations: 35
Function evaluations: 74
Tmp Lattice Constants: [2.78259223]
Tmp Energy: -3.91023875794
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -3.910239
Iterations: 36
Function evaluations: 76
Tmp Lattice Constants: [2.78259223]
Tmp Energy: -3.91023875794
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -3.910239
Iterations: 33
Function evaluations: 71
Tmp Lattice Constants: [2.78259224]
Tmp Energy: -3.91023875794
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -3.910239
Iterations: 32
Function evaluations: 69
Tmp Lattice Constants: [2.78259223]
Tmp Energy: -3.91023875794
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -3.910239
Iterations: 34
Function evaluations: 71
Tmp Lattice Constants: [2.78259223]
Tmp Energy: -3.91023875794
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.7825922304880817, 3.6351632676953183]
Optimization terminated successfully.
Current function value: -4.065720
Iterations: 84
Function evaluations: 176
Tmp Lattice Constants: [2.68063733 4.92270606]
Tmp Energy: -4.06571956302
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.7825922304880817, 3.8623609719262753]
Optimization terminated successfully.
Current function value: -4.065720
Iterations: 73
Function evaluations: 154
Tmp Lattice Constants: [2.68063732 4.92270608]
Tmp Energy: -4.06571956302
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.7825922304880817, 4.089558676157233]
Optimization terminated successfully.
Current function value: -4.065720
Iterations: 76
Function evaluations: 164
Tmp Lattice Constants: [2.68063732 4.92270608]
Tmp Energy: -4.06571956302
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.7825922304880817, 4.31675638038819]
Optimization terminated successfully.
Current function value: -4.065720
Iterations: 69
Function evaluations: 144
Tmp Lattice Constants: [2.68063732 4.92270607]
Tmp Energy: -4.06571956302
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.7825922304880817, 4.5439540846191475]
Optimization terminated successfully.
Current function value: -4.065720
Iterations: 66
Function evaluations: 142
Tmp Lattice Constants: [2.68063732 4.92270607]
Tmp Energy: -4.06571956302
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.7825922304880817, 4.771151788850105]
Optimization terminated successfully.
Current function value: -4.065720
Iterations: 67
Function evaluations: 145
Tmp Lattice Constants: [2.68063732 4.92270606]
Tmp Energy: -4.06571956302
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.7825922304880817, 4.998349493081062]
Optimization terminated successfully.
Current function value: -4.065720
Iterations: 66
Function evaluations: 143
Tmp Lattice Constants: [2.68063732 4.92270606]
Tmp Energy: -4.06571956302
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.7825922304880817, 5.225547197312019]
Optimization terminated successfully.
Current function value: -4.065720
Iterations: 69
Function evaluations: 151
Tmp Lattice Constants: [2.68063732 4.92270608]
Tmp Energy: -4.06571956302
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.7825922304880817, 5.452744901542977]
Optimization terminated successfully.
Current function value: -4.065720
Iterations: 73
Function evaluations: 154
Tmp Lattice Constants: [2.68063731 4.92270608]
Tmp Energy: -4.06571956302
--------
Lattice Constants: [2.68063733 4.92270606]
Energy: -4.06571956302
Lattice Constants: 2.68063732615 4.92270606009
[
{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt"
"instance-id" 1
"cauchy-stress" {
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}
{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal"
"instance-id" 2
"cohesive-free-energy" {
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"short-name" {
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]