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" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 2.6806373261499914 "source-unit" "angstrom" } "c" { "source-value" 4.92270606008961 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal" "instance-id" 2 "cohesive-free-energy" { "source-value" 4.06571956302013 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 2.6806373261499914 "source-unit" "angstrom" } "c" { "source-value" 4.92270606008961 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } ]