Element = Lattice = Model = Element: Ti Lattice: hcp Model: EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_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: -4.846386 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.92404165] Tmp Energy: -4.846385872329931 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.846386 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [2.92404164] Tmp Energy: -4.846385872329943 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.846386 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.92404171] Tmp Energy: -4.846385872329916 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.846386 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.92404169] Tmp Energy: -4.846385872329944 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.846386 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.92404166] Tmp Energy: -4.846385872329933 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.924041689187288, 3.8199520667384856] Optimization terminated successfully. Current function value: -4.850000 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [2.95100055 4.68618112] Tmp Energy: -4.8500000703552 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.924041689187288, 4.058699070909641] Optimization terminated successfully. Current function value: -4.850000 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.95100056 4.68618101] Tmp Energy: -4.850000070355197 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.924041689187288, 4.297446075080796] Optimization terminated successfully. Current function value: -4.850000 Iterations: 67 Function evaluations: 151 Tmp Lattice Constants: [2.95100056 4.68618099] Tmp Energy: -4.850000070355194 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.924041689187288, 4.536193079251951] Optimization terminated successfully. Current function value: -4.850000 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.95100051 4.68618127] Tmp Energy: -4.850000070355176 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.924041689187288, 4.774940083423107] Optimization terminated successfully. Current function value: -4.850000 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [2.95100058 4.68618105] Tmp Energy: -4.850000070355192 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.924041689187288, 5.0136870875942625] Optimization terminated successfully. Current function value: -4.850000 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.95100055 4.68618113] Tmp Energy: -4.850000070355193 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.924041689187288, 5.2524340917654175] Optimization terminated successfully. Current function value: -4.850000 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.95100052 4.68618107] Tmp Energy: -4.850000070355178 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.924041689187288, 5.4911810959365726] Optimization terminated successfully. Current function value: -4.850000 Iterations: 77 Function evaluations: 166 Tmp Lattice Constants: [2.9510006 4.68618101] Tmp Energy: -4.85000007035519 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.924041689187288, 5.729928100107728] Optimization terminated successfully. Current function value: -4.850000 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.95100057 4.68618093] Tmp Energy: -4.850000070355186 -------- Lattice Constants: [2.95100055 4.68618112] Energy: -4.8500000703552 Lattice Constants: 2.9510005493428917 4.686181120073906 [ { "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" [ "Ti" "Ti" ] } "a" { "source-value" 2.9510005493428917 "source-unit" "angstrom" } "c" { "source-value" 4.686181120073906 "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" 4.8500000703552 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ti" "Ti" ] } "a" { "source-value" 2.9510005493428917 "source-unit" "angstrom" } "c" { "source-value" 4.686181120073906 "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" } } ]