Element = Lattice = Model = Element: Tb Lattice: hcp Model: EAM_Dynamo_Mendelev_2018_Tb__MO_522239651961_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: -4.183078 Iterations: 37 Function evaluations: 82 Tmp Lattice Constants: [3.57318365] Tmp Energy: -4.183077639990935 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.183078 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [3.57318351] Tmp Energy: -4.18307763999089 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.183078 Iterations: 39 Function evaluations: 87 Tmp Lattice Constants: [3.57318362] Tmp Energy: -4.183077639990916 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.183078 Iterations: 37 Function evaluations: 82 Tmp Lattice Constants: [3.57318372] Tmp Energy: -4.183077639990905 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.183078 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [3.57318356] Tmp Energy: -4.183077639990937 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.5731835603714, 4.667987456112652] Optimization terminated successfully. Current function value: -4.190895 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [3.62496331 5.65795431] Tmp Energy: -4.190895214758417 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.5731835603714, 4.959736672119693] Optimization terminated successfully. Current function value: -4.190895 Iterations: 74 Function evaluations: 162 Tmp Lattice Constants: [3.62496329 5.65795445] Tmp Energy: -4.190895214758433 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.5731835603714, 5.251485888126734] Optimization terminated successfully. Current function value: -4.190895 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [3.62496328 5.65795439] Tmp Energy: -4.190895214758424 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.5731835603714, 5.543235104133774] Optimization terminated successfully. Current function value: -4.190895 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [3.6249633 5.65795449] Tmp Energy: -4.19089521475842 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.5731835603714, 5.834984320140815] Optimization terminated successfully. Current function value: -4.190895 Iterations: 70 Function evaluations: 155 Tmp Lattice Constants: [3.62496325 5.65795438] Tmp Energy: -4.1908952147584255 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.5731835603714, 6.126733536147856] Optimization terminated successfully. Current function value: -4.190895 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [3.62496331 5.65795443] Tmp Energy: -4.190895214758432 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.5731835603714, 6.418482752154897] Optimization terminated successfully. Current function value: -4.190895 Iterations: 66 Function evaluations: 149 Tmp Lattice Constants: [3.6249632 5.65795424] Tmp Energy: -4.19089521475839 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.5731835603714, 6.710231968161937] Optimization terminated successfully. Current function value: -4.190895 Iterations: 69 Function evaluations: 156 Tmp Lattice Constants: [3.62496324 5.65795455] Tmp Energy: -4.190895214758426 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.5731835603714, 7.001981184168978] Optimization terminated successfully. Current function value: -4.190895 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [3.62496332 5.65795452] Tmp Energy: -4.190895214758416 -------- Lattice Constants: [3.62496329 5.65795445] Energy: -4.190895214758433 Lattice Constants: 3.624963288047226 5.657954448489394 [ { "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" [ "Tb" "Tb" ] } "a" { "source-value" 3.624963288047226 "source-unit" "angstrom" } "c" { "source-value" 5.657954448489394 "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" 4.190895214758433 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Tb" "Tb" ] } "a" { "source-value" 3.624963288047226 "source-unit" "angstrom" } "c" { "source-value" 5.657954448489394 "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" } } ]