Element = Lattice = Model = Element: Ga Lattice: hcp Model: SW_BereSerra_2006_GaN__MO_861114678890_000 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: -1.437008 Iterations: 36 Function evaluations: 74 Tmp Lattice Constants: [2.63683957] Tmp Energy: -1.4370077497166336 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.437008 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.63683958] Tmp Energy: -1.4370077497166331 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.437008 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.63683957] Tmp Energy: -1.4370077497166338 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.437008 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.63683958] Tmp Energy: -1.4370077497166345 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.437008 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.63683957] Tmp Energy: -1.4370077497166334 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.6368395751807836, 3.444752796144044] Optimization terminated successfully. Current function value: -1.437008 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.63683958 4.30594096] Tmp Energy: -1.437007749716634 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.6368395751807836, 3.660049845903046] Optimization terminated successfully. Current function value: -1.437008 Iterations: 77 Function evaluations: 166 Tmp Lattice Constants: [2.63683958 4.30594095] Tmp Energy: -1.4370077497166327 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.6368395751807836, 3.875346895662049] Optimization terminated successfully. Current function value: -1.437008 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.63683956 4.30594103] Tmp Energy: -1.437007749716632 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.6368395751807836, 4.090643945421052] Optimization terminated successfully. Current function value: -1.437008 Iterations: 79 Function evaluations: 164 Tmp Lattice Constants: [2.63683956 4.30594102] Tmp Energy: -1.4370077497166331 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.6368395751807836, 4.3059409951800545] Optimization terminated successfully. Current function value: -1.437008 Iterations: 69 Function evaluations: 144 Tmp Lattice Constants: [2.63683958 4.305941 ] Tmp Energy: -1.4370077497166323 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.6368395751807836, 4.521238044939057] Optimization terminated successfully. Current function value: -1.437008 Iterations: 71 Function evaluations: 142 Tmp Lattice Constants: [2.63683956 4.30594101] Tmp Energy: -1.4370077497166323 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.6368395751807836, 4.73653509469806] Optimization terminated successfully. Current function value: -1.437008 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.63683957 4.305941 ] Tmp Energy: -1.4370077497166334 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.6368395751807836, 4.951832144457062] Optimization terminated successfully. Current function value: -1.437008 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.63683958 4.30594098] Tmp Energy: -1.4370077497166327 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.6368395751807836, 5.1671291942160655] Optimization terminated successfully. Current function value: -1.437008 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.63683958 4.30594097] Tmp Energy: -1.4370077497166327 -------- Lattice Constants: [2.63683958 4.30594096] Energy: -1.437007749716634 Lattice Constants: 2.6368395778360174 4.305940963248405 [ { "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" [ "Ga" "Ga" ] } "a" { "source-value" 2.6368395778360174 "source-unit" "angstrom" } "c" { "source-value" 4.305940963248405 "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" 1.437007749716634 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ga" "Ga" ] } "a" { "source-value" 2.6368395778360174 "source-unit" "angstrom" } "c" { "source-value" 4.305940963248405 "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" } } ]