Element = Lattice = Model = Element: Ba 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: -15.821451 Iterations: 40 Function evaluations: 86 Tmp Lattice Constants: [4.18204455] Tmp Energy: -15.821450915366162 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -15.821451 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [4.18204456] Tmp Energy: -15.821450915366157 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -15.821451 Iterations: 40 Function evaluations: 85 Tmp Lattice Constants: [4.18204453] Tmp Energy: -15.821450915366235 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -15.821451 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [4.18204451] Tmp Energy: -15.82145091536634 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -15.821451 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [4.18204456] Tmp Energy: -15.821450915366185 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.182044505391975, 5.463400063904209] Optimization terminated successfully. Current function value: -15.821451 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [4.18201674 6.82934106] Tmp Energy: -15.821450942621158 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.182044505391975, 5.804862567898222] Optimization terminated successfully. Current function value: -15.821451 Iterations: 79 Function evaluations: 166 Tmp Lattice Constants: [4.18201675 6.82934095] Tmp Energy: -15.821450942621235 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.182044505391975, 6.146325071892234] Optimization terminated successfully. Current function value: -15.821451 Iterations: 78 Function evaluations: 160 Tmp Lattice Constants: [4.18201674 6.82934096] Tmp Energy: -15.821450942621237 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.182044505391975, 6.487787575886247] Optimization terminated successfully. Current function value: -15.821451 Iterations: 68 Function evaluations: 154 Tmp Lattice Constants: [4.18201671 6.82934098] Tmp Energy: -15.821450942621281 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.182044505391975, 6.829250079880261] Optimization terminated successfully. Current function value: -15.821451 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [4.18201669 6.82934091] Tmp Energy: -15.821450942621295 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.182044505391975, 7.170712583874274] Optimization terminated successfully. Current function value: -15.821451 Iterations: 81 Function evaluations: 164 Tmp Lattice Constants: [4.18201672 6.82934103] Tmp Energy: -15.8214509426213 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.182044505391975, 7.512175087868287] Optimization terminated successfully. Current function value: -15.821451 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [4.18201671 6.82934099] Tmp Energy: -15.821450942621233 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.182044505391975, 7.8536375918623] Optimization terminated successfully. Current function value: -15.821451 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [4.18201673 6.82934091] Tmp Energy: -15.82145094262128 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.182044505391975, 8.195100095856313] Optimization terminated successfully. Current function value: -15.821451 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [4.18201668 6.82934078] Tmp Energy: -15.8214509426212 -------- Lattice Constants: [4.18201672 6.82934103] Energy: -15.8214509426213 Lattice Constants: 4.182016716552198 6.829341034430399 [ { "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" [ "Ba" "Ba" ] } "a" { "source-value" 4.182016716552198 "source-unit" "angstrom" } "c" { "source-value" 6.829341034430399 "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" 15.8214509426213 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ba" "Ba" ] } "a" { "source-value" 4.182016716552198 "source-unit" "angstrom" } "c" { "source-value" 6.829341034430399 "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" } } ]