Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_Mendelev_Ni__MO_832600236922_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: -4.286585 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.50412071] Tmp Energy: -4.28658523741 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.286585 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.50412077] Tmp Energy: -4.28658523741 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.286585 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.50412071] Tmp Energy: -4.28658523741 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.286585 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.50412072] Tmp Energy: -4.28658523741 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.286585 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.50412071] Tmp Energy: -4.28658523741 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5041207197122266, 3.2713696094004954] Optimization terminated successfully. Current function value: -4.292246 Iterations: 64 Function evaluations: 144 Tmp Lattice Constants: [2.47823581 4.17779891] Tmp Energy: -4.29224569691 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5041207197122266, 3.475830209988026] Optimization terminated successfully. Current function value: -4.292246 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.47823594 4.17779883] Tmp Energy: -4.29224569691 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5041207197122266, 3.680290810575557] Optimization terminated successfully. Current function value: -4.292246 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.4782359 4.17779876] Tmp Energy: -4.29224569691 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5041207197122266, 3.8847514111630876] Optimization terminated successfully. Current function value: -4.292246 Iterations: 64 Function evaluations: 141 Tmp Lattice Constants: [2.47823587 4.17779902] Tmp Energy: -4.29224569691 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5041207197122266, 4.089212011750619] Optimization terminated successfully. Current function value: -4.292246 Iterations: 63 Function evaluations: 136 Tmp Lattice Constants: [2.47823584 4.17779894] Tmp Energy: -4.29224569691 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5041207197122266, 4.29367261233815] Optimization terminated successfully. Current function value: -4.292246 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [2.47823583 4.17779907] Tmp Energy: -4.29224569691 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5041207197122266, 4.498133212925682] Optimization terminated successfully. Current function value: -4.292246 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [2.47823593 4.17779884] Tmp Energy: -4.29224569691 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5041207197122266, 4.702593813513212] Optimization terminated successfully. Current function value: -4.292246 Iterations: 72 Function evaluations: 158 Tmp Lattice Constants: [2.47823585 4.17779892] Tmp Energy: -4.29224569691 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5041207197122266, 4.907054414100743] Optimization terminated successfully. Current function value: -4.292246 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.47823585 4.17779888] Tmp Energy: -4.29224569691 -------- Lattice Constants: [2.47823585 4.17779892] Energy: -4.29224569691 Lattice Constants: 2.4782358511 4.17779892187 [ { "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" 2.478235851099097 "source-unit" "angstrom" } "c" { "source-value" 4.1777989218669775 "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" 4.292245696905089 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.478235851099097 "source-unit" "angstrom" } "c" { "source-value" 4.1777989218669775 "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" } } ]