Element = Lattice = Model = Element: Nb 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: -43.951973 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.19003079] Tmp Energy: -43.951972971652026 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -43.951973 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.1900308] Tmp Energy: -43.951972971651934 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -43.951973 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [3.19003075] Tmp Energy: -43.951972971651706 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -43.951973 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [3.1900308] Tmp Energy: -43.951972971652125 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -43.951973 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [3.19003079] Tmp Energy: -43.951972971651976 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.190030797506917, 4.167438782749672] Optimization terminated successfully. Current function value: -43.951973 Iterations: 76 Function evaluations: 165 Tmp Lattice Constants: [3.19000957 5.20936774] Tmp Energy: -43.951973047366536 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.190030797506917, 4.427903706671526] Optimization terminated successfully. Current function value: -43.951973 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [3.19000959 5.20936774] Tmp Energy: -43.95197304736652 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.190030797506917, 4.688368630593381] Optimization terminated successfully. Current function value: -43.951973 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [3.19000957 5.20936777] Tmp Energy: -43.9519730473665 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.190030797506917, 4.948833554515235] Optimization terminated successfully. Current function value: -43.951973 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [3.19000961 5.20936773] Tmp Energy: -43.95197304736643 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.190030797506917, 5.2092984784370895] Optimization terminated successfully. Current function value: -43.951973 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [3.19000959 5.20936776] Tmp Energy: -43.95197304736652 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.190030797506917, 5.469763402358944] Optimization terminated successfully. Current function value: -43.951973 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [3.19000958 5.20936767] Tmp Energy: -43.95197304736643 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.190030797506917, 5.730228326280799] Optimization terminated successfully. Current function value: -43.951973 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [3.19000959 5.20936777] Tmp Energy: -43.9519730473665 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.190030797506917, 5.990693250202653] Optimization terminated successfully. Current function value: -43.951973 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [3.19000961 5.20936767] Tmp Energy: -43.95197304736643 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.190030797506917, 6.251158174124507] Optimization terminated successfully. Current function value: -43.951973 Iterations: 76 Function evaluations: 164 Tmp Lattice Constants: [3.1900096 5.20936786] Tmp Energy: -43.95197304736626 -------- Lattice Constants: [3.19000957 5.20936774] Energy: -43.951973047366536 Lattice Constants: 3.1900095662824546 5.2093677391348825 [ { "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" [ "Nb" "Nb" ] } "a" { "source-value" 3.1900095662824546 "source-unit" "angstrom" } "c" { "source-value" 5.2093677391348825 "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" 43.951973047366536 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Nb" "Nb" ] } "a" { "source-value" 3.1900095662824546 "source-unit" "angstrom" } "c" { "source-value" 5.2093677391348825 "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" } } ]