Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_Williams_Mishin_CuAg__MO_128703483589_004 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: -3.471343 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.56959722] Tmp Energy: -3.47134323066 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.471343 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.56959722] Tmp Energy: -3.47134323066 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.471343 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.56959721] Tmp Energy: -3.47134323066 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.471343 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.56959722] Tmp Energy: -3.47134323066 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.471343 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.56959722] Tmp Energy: -3.47134323066 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5695972213987246, 3.35690775301351] Optimization terminated successfully. Current function value: -3.479841 Iterations: 70 Function evaluations: 155 Tmp Lattice Constants: [2.53252755 4.32590318] Tmp Energy: -3.47984070972 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5695972213987246, 3.5667144875768537] Optimization terminated successfully. Current function value: -3.479841 Iterations: 72 Function evaluations: 162 Tmp Lattice Constants: [2.53252752 4.32590319] Tmp Energy: -3.47984070972 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5695972213987246, 3.7765212221401985] Optimization terminated successfully. Current function value: -3.479841 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.53252754 4.3259032 ] Tmp Energy: -3.47984070972 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5695972213987246, 3.9863279567035423] Optimization terminated successfully. Current function value: -3.479841 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [2.53252756 4.32590318] Tmp Energy: -3.47984070972 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5695972213987246, 4.196134691266887] Optimization terminated successfully. Current function value: -3.479841 Iterations: 64 Function evaluations: 139 Tmp Lattice Constants: [2.53252755 4.32590325] Tmp Energy: -3.47984070972 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5695972213987246, 4.405941425830232] Optimization terminated successfully. Current function value: -3.479841 Iterations: 62 Function evaluations: 140 Tmp Lattice Constants: [2.53252756 4.32590313] Tmp Energy: -3.47984070972 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5695972213987246, 4.615748160393577] Optimization terminated successfully. Current function value: -3.479841 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.53252756 4.32590335] Tmp Energy: -3.47984070972 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5695972213987246, 4.82555489495692] Optimization terminated successfully. Current function value: -3.479841 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [2.53252751 4.32590325] Tmp Energy: -3.47984070972 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5695972213987246, 5.035361629520264] Optimization terminated successfully. Current function value: -3.479841 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.53252752 4.32590342] Tmp Energy: -3.47984070972 -------- Lattice Constants: [2.53252754 4.3259032 ] Energy: -3.47984070972 Lattice Constants: 2.53252753562 4.32590319749 [ { "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" 2.532527535624669 "source-unit" "angstrom" } "c" { "source-value" 4.325903197492147 "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" 3.4798407097247894 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.532527535624669 "source-unit" "angstrom" } "c" { "source-value" 4.325903197492147 "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" } } ]