Element = Lattice = Model = Element: Mo Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Mo__MO_228581001644_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: -6.460798 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.8086403] Tmp Energy: -6.460797747332738 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.460798 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.80864027] Tmp Energy: -6.460797747332746 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.460798 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.80864031] Tmp Energy: -6.460797747332744 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.460798 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.8086403] Tmp Energy: -6.460797747332751 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.460798 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.80864027] Tmp Energy: -6.460797747332746 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.808640299132094, 3.6691923220754887] Optimization terminated successfully. Current function value: -6.460836 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.80719122 4.59119771] Tmp Energy: -6.460835625781506 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.808640299132094, 3.898516842205207] Optimization terminated successfully. Current function value: -6.460836 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.8071912 4.59119765] Tmp Energy: -6.460835625781517 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.808640299132094, 4.127841362334925] Optimization terminated successfully. Current function value: -6.460836 Iterations: 71 Function evaluations: 146 Tmp Lattice Constants: [2.80719119 4.59119766] Tmp Energy: -6.460835625781514 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.808640299132094, 4.357165882464643] Optimization terminated successfully. Current function value: -6.460836 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.80719117 4.59119771] Tmp Energy: -6.460835625781512 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.808640299132094, 4.586490402594361] Optimization terminated successfully. Current function value: -6.460836 Iterations: 66 Function evaluations: 140 Tmp Lattice Constants: [2.80719119 4.59119769] Tmp Energy: -6.4608356257815185 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.808640299132094, 4.815814922724079] Optimization terminated successfully. Current function value: -6.460836 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.80719117 4.59119769] Tmp Energy: -6.460835625781514 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.808640299132094, 5.045139442853797] Optimization terminated successfully. Current function value: -6.460836 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [2.8071912 4.59119771] Tmp Energy: -6.4608356257815105 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.808640299132094, 5.274463962983515] Optimization terminated successfully. Current function value: -6.460836 Iterations: 78 Function evaluations: 160 Tmp Lattice Constants: [2.80719119 4.59119768] Tmp Energy: -6.4608356257815185 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.808640299132094, 5.503788483113233] Optimization terminated successfully. Current function value: -6.460836 Iterations: 77 Function evaluations: 168 Tmp Lattice Constants: [2.80719119 4.59119766] Tmp Energy: -6.4608356257815265 -------- Lattice Constants: [2.80719119 4.59119766] Energy: -6.4608356257815265 Lattice Constants: 2.80719119394105 4.591197657914519 [ { "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" [ "Mo" "Mo" ] } "a" { "source-value" 2.80719119394105 "source-unit" "angstrom" } "c" { "source-value" 4.591197657914519 "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" 6.4608356257815265 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mo" "Mo" ] } "a" { "source-value" 2.80719119394105 "source-unit" "angstrom" } "c" { "source-value" 4.591197657914519 "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" } } ]