Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_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: -3.536881 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.55397215] Tmp Energy: -3.536881348947853 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.536881 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.55397218] Tmp Energy: -3.5368813489478708 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.536881 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.5539722] Tmp Energy: -3.5368813489478743 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.536881 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.5539722] Tmp Energy: -3.536881348947858 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.536881 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.55397218] Tmp Energy: -3.5368813489478588 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.553972203284502, 3.3364953148259957] Optimization terminated successfully. Current function value: -3.536928 Iterations: 70 Function evaluations: 145 Tmp Lattice Constants: [2.55697895 4.16076296] Tmp Energy: -3.536928087680985 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.553972203284502, 3.5450262720026204] Optimization terminated successfully. Current function value: -3.536928 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.5569789 4.160763 ] Tmp Energy: -3.536928087680979 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.553972203284502, 3.753557229179245] Optimization terminated successfully. Current function value: -3.536928 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.556979 4.1607629] Tmp Energy: -3.536928087680981 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.553972203284502, 3.96208818635587] Optimization terminated successfully. Current function value: -3.536928 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.55697898 4.160763 ] Tmp Energy: -3.5369280876809874 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.553972203284502, 4.170619143532495] Optimization terminated successfully. Current function value: -3.536928 Iterations: 67 Function evaluations: 141 Tmp Lattice Constants: [2.55697895 4.16076286] Tmp Energy: -3.536928087680976 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.553972203284502, 4.379150100709119] Optimization terminated successfully. Current function value: -3.536928 Iterations: 69 Function evaluations: 154 Tmp Lattice Constants: [2.55697899 4.16076298] Tmp Energy: -3.5369280876809777 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.553972203284502, 4.587681057885744] Optimization terminated successfully. Current function value: -3.536928 Iterations: 65 Function evaluations: 143 Tmp Lattice Constants: [2.55697897 4.16076297] Tmp Energy: -3.536928087680986 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.553972203284502, 4.796212015062369] Optimization terminated successfully. Current function value: -3.536928 Iterations: 75 Function evaluations: 155 Tmp Lattice Constants: [2.556979 4.16076294] Tmp Energy: -3.536928087680974 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.553972203284502, 5.004742972238994] Optimization terminated successfully. Current function value: -3.536928 Iterations: 72 Function evaluations: 159 Tmp Lattice Constants: [2.55697895 4.16076305] Tmp Energy: -3.5369280876809857 -------- Lattice Constants: [2.55697898 4.160763 ] Energy: -3.5369280876809874 Lattice Constants: 2.5569789766302824 4.160762997706021 [ { "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" 2.5569789766302824 "source-unit" "angstrom" } "c" { "source-value" 4.160762997706021 "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" 3.5369280876809874 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5569789766302824 "source-unit" "angstrom" } "c" { "source-value" 4.160762997706021 "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" } } ]