Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_AcklandTichyVitek_1987v2_Cu__MO_762798677854_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: -3.509715 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.56752436] Tmp Energy: -3.5097154870985836 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.509715 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.56752438] Tmp Energy: -3.509715487098585 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.509715 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.56752437] Tmp Energy: -3.509715487098583 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.509715 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.56752438] Tmp Energy: -3.5097154870985836 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.509715 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.56752437] Tmp Energy: -3.5097154870985827 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5675243757665154, 3.3541997988191263] Optimization terminated successfully. Current function value: -3.512493 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.54542923 4.24506654] Tmp Energy: -3.512492583944144 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5675243757665154, 3.5638372862453216] Optimization terminated successfully. Current function value: -3.512493 Iterations: 78 Function evaluations: 163 Tmp Lattice Constants: [2.54542918 4.24506661] Tmp Energy: -3.512492583944148 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5675243757665154, 3.7734747736715173] Optimization terminated successfully. Current function value: -3.512493 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [2.54542922 4.2450666 ] Tmp Energy: -3.5124925839441477 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5675243757665154, 3.983112261097712] Optimization terminated successfully. Current function value: -3.512493 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.54542918 4.24506659] Tmp Energy: -3.51249258394415 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5675243757665154, 4.192749748523908] Optimization terminated successfully. Current function value: -3.512493 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.5454292 4.24506656] Tmp Energy: -3.5124925839441508 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5675243757665154, 4.402387235950103] Optimization terminated successfully. Current function value: -3.512493 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.54542916 4.24506663] Tmp Energy: -3.5124925839441445 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5675243757665154, 4.612024723376299] Optimization terminated successfully. Current function value: -3.512493 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.54542922 4.24506656] Tmp Energy: -3.5124925839441454 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5675243757665154, 4.821662210802494] Optimization terminated successfully. Current function value: -3.512493 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [2.54542919 4.24506666] Tmp Energy: -3.5124925839441477 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5675243757665154, 5.031299698228689] Optimization terminated successfully. Current function value: -3.512493 Iterations: 75 Function evaluations: 152 Tmp Lattice Constants: [2.54542918 4.2450666 ] Tmp Energy: -3.512492583944148 -------- Lattice Constants: [2.5454292 4.24506656] Energy: -3.5124925839441508 Lattice Constants: 2.5454291972619805 4.245066561853232 [ { "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" 2.5454291972619805 "source-unit" "angstrom" } "c" { "source-value" 4.245066561853232 "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" 3.5124925839441508 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5454291972619805 "source-unit" "angstrom" } "c" { "source-value" 4.245066561853232 "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" } } ]