Element = Lattice = Model = Element: Ni Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ni__MO_758825945924_002 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: -4.193211 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.49412263] Tmp Energy: -4.19321074900295 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.193211 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.4941226] Tmp Energy: -4.19321074900297 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.193211 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.49412259] Tmp Energy: -4.193210749002957 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.193211 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.49412259] Tmp Energy: -4.193210749002971 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.193211 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.4941226] Tmp Energy: -4.193210749002955 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.4941225886344904, 3.2583081056554732] Optimization terminated successfully. Current function value: -4.193211 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.49386221 4.07373345] Tmp Energy: -4.193211479424952 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.4941225886344904, 3.4619523622589403] Optimization terminated successfully. Current function value: -4.193211 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.4938622 4.07373345] Tmp Energy: -4.193211479424969 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.4941225886344904, 3.6655966188624074] Optimization terminated successfully. Current function value: -4.193211 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.49386221 4.07373343] Tmp Energy: -4.193211479424956 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.4941225886344904, 3.8692408754658745] Optimization terminated successfully. Current function value: -4.193211 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.49386222 4.07373338] Tmp Energy: -4.193211479424953 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.4941225886344904, 4.0728851320693416] Optimization terminated successfully. Current function value: -4.193211 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.49386219 4.07373351] Tmp Energy: -4.193211479424957 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.4941225886344904, 4.276529388672809] Optimization terminated successfully. Current function value: -4.193211 Iterations: 69 Function evaluations: 142 Tmp Lattice Constants: [2.49386218 4.07373353] Tmp Energy: -4.193211479424957 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.4941225886344904, 4.480173645276276] Optimization terminated successfully. Current function value: -4.193211 Iterations: 70 Function evaluations: 156 Tmp Lattice Constants: [2.49386222 4.07373356] Tmp Energy: -4.193211479424946 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.4941225886344904, 4.683817901879743] Optimization terminated successfully. Current function value: -4.193211 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.49386217 4.07373344] Tmp Energy: -4.193211479424962 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.4941225886344904, 4.88746215848321] Optimization terminated successfully. Current function value: -4.193211 Iterations: 71 Function evaluations: 156 Tmp Lattice Constants: [2.49386224 4.07373345] Tmp Energy: -4.193211479424952 -------- Lattice Constants: [2.4938622 4.07373345] Energy: -4.193211479424969 Lattice Constants: 2.4938622005995548 4.073733453591843 [ { "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" [ "Ni" "Ni" ] } "a" { "source-value" 2.4938622005995548 "source-unit" "angstrom" } "c" { "source-value" 4.073733453591843 "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" 4.193211479424969 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.4938622005995548 "source-unit" "angstrom" } "c" { "source-value" 4.073733453591843 "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" } } ]