Element = Lattice = Model = Element: Cu Lattice: hcp Model: EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_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: -3.521294 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.5366571] Tmp Energy: -3.5212938996223224 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.521294 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.53665707] Tmp Energy: -3.5212938996223255 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.521294 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.53665708] Tmp Energy: -3.521293899622322 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.521294 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.53665708] Tmp Energy: -3.5212938996223153 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.521294 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.53665709] Tmp Energy: -3.521293899622315 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.536657068505884, 3.3138749174739246] Optimization terminated successfully. Current function value: -3.521295 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.5371151 4.14084407] Tmp Energy: -3.5212950550343898 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.536657068505884, 3.520992099816045] Optimization terminated successfully. Current function value: -3.521295 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.53711517 4.14084387] Tmp Energy: -3.521295055034404 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.536657068505884, 3.728109282158165] Optimization terminated successfully. Current function value: -3.521295 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.53711513 4.14084385] Tmp Energy: -3.5212950550344018 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.536657068505884, 3.9352264645002855] Optimization terminated successfully. Current function value: -3.521295 Iterations: 78 Function evaluations: 162 Tmp Lattice Constants: [2.53711513 4.14084396] Tmp Energy: -3.5212950550343978 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.536657068505884, 4.142343646842406] Optimization terminated successfully. Current function value: -3.521295 Iterations: 66 Function evaluations: 147 Tmp Lattice Constants: [2.53711511 4.14084393] Tmp Energy: -3.5212950550344013 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.536657068505884, 4.349460829184526] Optimization terminated successfully. Current function value: -3.521295 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [2.53711512 4.14084387] Tmp Energy: -3.5212950550344013 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.536657068505884, 4.556578011526646] Optimization terminated successfully. Current function value: -3.521295 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.53711512 4.14084393] Tmp Energy: -3.5212950550344044 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.536657068505884, 4.763695193868767] Optimization terminated successfully. Current function value: -3.521295 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [2.53711512 4.14084383] Tmp Energy: -3.521295055034403 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.536657068505884, 4.970812376210887] Optimization terminated successfully. Current function value: -3.521295 Iterations: 79 Function evaluations: 168 Tmp Lattice Constants: [2.53711516 4.14084391] Tmp Energy: -3.5212950550344 -------- Lattice Constants: [2.53711512 4.14084393] Energy: -3.5212950550344044 Lattice Constants: 2.5371151198265203 4.140843929383122 [ { "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" [ "Cu" "Cu" ] } "a" { "source-value" 2.5371151198265203 "source-unit" "angstrom" } "c" { "source-value" 4.140843929383122 "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" 3.5212950550344044 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5371151198265203 "source-unit" "angstrom" } "c" { "source-value" 4.140843929383122 "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" } } ]