Element = Lattice = Model = Element: Ni Lattice: hcp Model: Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Ni__SM_078420412697_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: -4.438778 Iterations: 34 Function evaluations: 78 Tmp Lattice Constants: [2.49072971] Tmp Energy: -4.438778402087877 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.438778 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.49072964] Tmp Energy: -4.43877840208787 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.438778 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.49072962] Tmp Energy: -4.438778402087879 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.438778 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.49072961] Tmp Energy: -4.438778402087869 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.438778 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.49072963] Tmp Energy: -4.438778402087883 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.490729627571999, 3.2538755598846807] Optimization terminated successfully. Current function value: -4.438908 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.48691812 4.07984216] Tmp Energy: -4.438907903160579 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.490729627571999, 3.457242782377473] Optimization terminated successfully. Current function value: -4.438908 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [2.48691813 4.07984217] Tmp Energy: -4.438907903160579 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.490729627571999, 3.6606100048702657] Optimization terminated successfully. Current function value: -4.438908 Iterations: 67 Function evaluations: 141 Tmp Lattice Constants: [2.48691813 4.07984218] Tmp Energy: -4.438907903160579 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.490729627571999, 3.863977227363058] Optimization terminated successfully. Current function value: -4.438908 Iterations: 68 Function evaluations: 142 Tmp Lattice Constants: [2.48691813 4.07984218] Tmp Energy: -4.438907903160579 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.490729627571999, 4.067344449855851] Optimization terminated successfully. Current function value: -4.438908 Iterations: 66 Function evaluations: 140 Tmp Lattice Constants: [2.48691813 4.07984216] Tmp Energy: -4.438907903160579 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.490729627571999, 4.270711672348644] Optimization terminated successfully. Current function value: -4.438908 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.48691813 4.07984219] Tmp Energy: -4.438907903160578 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.490729627571999, 4.474078894841436] Optimization terminated successfully. Current function value: -4.438908 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.48691813 4.07984216] Tmp Energy: -4.438907903160579 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.490729627571999, 4.677446117334227] Optimization terminated successfully. Current function value: -4.438908 Iterations: 71 Function evaluations: 146 Tmp Lattice Constants: [2.48691813 4.07984217] Tmp Energy: -4.43890790316058 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.490729627571999, 4.880813339827021] Optimization terminated successfully. Current function value: -4.438908 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [2.48691812 4.07984217] Tmp Energy: -4.438907903160579 -------- Lattice Constants: [2.48691813 4.07984217] Energy: -4.43890790316058 Lattice Constants: 2.4869181335867845 4.079842168509167 [ { "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" 2.4869181335867845 "source-unit" "angstrom" } "c" { "source-value" 4.079842168509167 "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" 4.43890790316058 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.4869181335867845 "source-unit" "angstrom" } "c" { "source-value" 4.079842168509167 "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" } } ]