Element = Lattice = Model = Element: Ga Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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: -8.861675 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.37306675] Tmp Energy: -8.861675412077357 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.861675 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.37306676] Tmp Energy: -8.861675412077359 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.861675 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.37306675] Tmp Energy: -8.861675412077352 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -8.861675 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.37306678] Tmp Energy: -8.861675412077357 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.861675 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.37306678] Tmp Energy: -8.861675412077362 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.373066776990889, 3.100161455561983] Optimization terminated successfully. Current function value: -8.861675 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.37305098 3.87525331] Tmp Energy: -8.861675427343112 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.373066776990889, 3.293921546534607] Optimization terminated successfully. Current function value: -8.861675 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [2.37305098 3.87525324] Tmp Energy: -8.861675427343046 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.373066776990889, 3.4876816375072313] Optimization terminated successfully. Current function value: -8.861675 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.37305101 3.8752533 ] Tmp Energy: -8.861675427343046 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.373066776990889, 3.6814417284798546] Optimization terminated successfully. Current function value: -8.861675 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.37305098 3.87525332] Tmp Energy: -8.861675427343078 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.373066776990889, 3.875201819452479] Optimization terminated successfully. Current function value: -8.861675 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.373051 3.87525335] Tmp Energy: -8.86167542734307 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.373066776990889, 4.068961910425103] Optimization terminated successfully. Current function value: -8.861675 Iterations: 76 Function evaluations: 155 Tmp Lattice Constants: [2.373051 3.87525333] Tmp Energy: -8.861675427343052 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.373066776990889, 4.262722001397727] Optimization terminated successfully. Current function value: -8.861675 Iterations: 72 Function evaluations: 158 Tmp Lattice Constants: [2.37305098 3.87525327] Tmp Energy: -8.861675427343059 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.373066776990889, 4.456482092370351] Optimization terminated successfully. Current function value: -8.861675 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [2.37305099 3.87525329] Tmp Energy: -8.861675427343075 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.373066776990889, 4.650242183342974] Optimization terminated successfully. Current function value: -8.861675 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.37305098 3.87525337] Tmp Energy: -8.861675427343073 -------- Lattice Constants: [2.37305098 3.87525331] Energy: -8.861675427343112 Lattice Constants: 2.373050977876277 3.8752533085528698 [ { "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" 2.373050977876277 "source-unit" "angstrom" } "c" { "source-value" 3.8752533085528698 "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" 8.861675427343112 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ga" "Ga" ] } "a" { "source-value" 2.373050977876277 "source-unit" "angstrom" } "c" { "source-value" 3.8752533085528698 "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" } } ]