Element = Lattice = Model = Element: Ac 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: -18.733006 Iterations: 40 Function evaluations: 86 Tmp Lattice Constants: [4.18204448] Tmp Energy: -18.733005910685495 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -18.733006 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [4.18204453] Tmp Energy: -18.73300591068558 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -18.733006 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [4.18204448] Tmp Energy: -18.733005910685513 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -18.733006 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [4.1820445] Tmp Energy: -18.7330059106856 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -18.733006 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [4.18204452] Tmp Energy: -18.733005910685566 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.182044497132307, 5.4634000531138245] Optimization terminated successfully. Current function value: -18.733006 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [4.18201671 6.82934088] Tmp Energy: -18.733005942956286 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.182044497132307, 5.804862556433438] Optimization terminated successfully. Current function value: -18.733006 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [4.18201669 6.82934086] Tmp Energy: -18.733005942956318 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.182044497132307, 6.146325059753052] Optimization terminated successfully. Current function value: -18.733006 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [4.18201674 6.82934085] Tmp Energy: -18.733005942956343 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.182044497132307, 6.487787563072666] Optimization terminated successfully. Current function value: -18.733006 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [4.18201667 6.82934094] Tmp Energy: -18.73300594295622 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.182044497132307, 6.82925006639228] Optimization terminated successfully. Current function value: -18.733006 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [4.1820167 6.82934094] Tmp Energy: -18.733005942956247 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.182044497132307, 7.1707125697118945] Optimization terminated successfully. Current function value: -18.733006 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [4.18201668 6.82934087] Tmp Energy: -18.733005942956265 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.182044497132307, 7.512175073031509] Optimization terminated successfully. Current function value: -18.733006 Iterations: 76 Function evaluations: 163 Tmp Lattice Constants: [4.18201669 6.82934097] Tmp Energy: -18.733005942956275 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.182044497132307, 7.8536375763511215] Optimization terminated successfully. Current function value: -18.733006 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [4.18201672 6.82934088] Tmp Energy: -18.733005942956282 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.182044497132307, 8.195100079670736] Optimization terminated successfully. Current function value: -18.733006 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [4.18201669 6.82934093] Tmp Energy: -18.733005942956297 -------- Lattice Constants: [4.18201674 6.82934085] Energy: -18.733005942956343 Lattice Constants: 4.182016738575926 6.82934085237892 [ { "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" [ "Ac" "Ac" ] } "a" { "source-value" 4.182016738575926 "source-unit" "angstrom" } "c" { "source-value" 6.82934085237892 "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" 18.733005942956343 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ac" "Ac" ] } "a" { "source-value" 4.182016738575926 "source-unit" "angstrom" } "c" { "source-value" 6.82934085237892 "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" } } ]