Element = Lattice = Model = Element: Ta Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_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: -30.901573 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [3.35742696] Tmp Energy: -30.9015726093 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -30.901573 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.35742695] Tmp Energy: -30.9015726093 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -30.901573 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.35742696] Tmp Energy: -30.9015726093 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -30.901573 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.35742696] Tmp Energy: -30.9015726093 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -30.901573 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [3.35742694] Tmp Energy: -30.9015726093 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.357426959031729, 4.3861242124223665] Optimization terminated successfully. Current function value: -31.396132 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [3.29050918 5.65958494] Tmp Energy: -31.3961319729 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.357426959031729, 4.660256975698764] Optimization terminated successfully. Current function value: -31.396132 Iterations: 80 Function evaluations: 162 Tmp Lattice Constants: [3.29050916 5.65958492] Tmp Energy: -31.3961319729 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.357426959031729, 4.934389738975162] Optimization terminated successfully. Current function value: -31.396132 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [3.29050918 5.65958494] Tmp Energy: -31.3961319729 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.357426959031729, 5.20852250225156] Optimization terminated successfully. Current function value: -31.396132 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [3.29050916 5.65958494] Tmp Energy: -31.3961319729 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.357426959031729, 5.482655265527958] Optimization terminated successfully. Current function value: -31.396132 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [3.29050916 5.65958489] Tmp Energy: -31.3961319729 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.357426959031729, 5.7567880288043565] Optimization terminated successfully. Current function value: -31.396132 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [3.29050918 5.65958494] Tmp Energy: -31.3961319729 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.357426959031729, 6.030920792080755] Optimization terminated successfully. Current function value: -31.396132 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [3.29050917 5.65958501] Tmp Energy: -31.3961319729 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.357426959031729, 6.305053555357151] Optimization terminated successfully. Current function value: -31.396132 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [3.29050917 5.65958493] Tmp Energy: -31.3961319729 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.357426959031729, 6.57918631863355] Optimization terminated successfully. Current function value: -31.396132 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [3.2905092 5.65958484] Tmp Energy: -31.3961319729 -------- Lattice Constants: [3.29050918 5.65958494] Energy: -31.3961319729 Lattice Constants: 3.29050918195 5.65958493787 [ { "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" [ "Ta" "Ta" ] } "a" { "source-value" 3.2905091819482766 "source-unit" "angstrom" } "c" { "source-value" 5.6595849378708145 "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" 31.396131972879765 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ta" "Ta" ] } "a" { "source-value" 3.2905091819482766 "source-unit" "angstrom" } "c" { "source-value" 5.6595849378708145 "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" } } ]