Element = Lattice = Model = Element: Na Lattice: hcp Model: EAM_Dynamo_NicholAckland_2016_Na__MO_048172193005_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: -1.112234 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.93900099] Tmp Energy: -1.1122342928140567 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.112234 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.93900091] Tmp Energy: -1.1122342928140578 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.112234 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.93900094] Tmp Energy: -1.1122342928140587 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.112234 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.93900091] Tmp Energy: -1.1122342928140574 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.112234 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.939001] Tmp Energy: -1.1122342928140563 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.9390009362250566, 5.1458892747181935] Optimization terminated successfully. Current function value: -1.112234 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [3.93900096 6.43236155] Tmp Energy: -1.1122342928140583 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.9390009362250566, 5.467507354388079] Optimization terminated successfully. Current function value: -1.112234 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [3.93900095 6.43236159] Tmp Energy: -1.112234292814059 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.9390009362250566, 5.789125434057967] Optimization terminated successfully. Current function value: -1.112234 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [3.93900097 6.43236154] Tmp Energy: -1.1122342928140585 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.9390009362250566, 6.110743513727853] Optimization terminated successfully. Current function value: -1.112234 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [3.93900097 6.43236157] Tmp Energy: -1.1122342928140585 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.9390009362250566, 6.432361593397741] Optimization terminated successfully. Current function value: -1.112234 Iterations: 64 Function evaluations: 141 Tmp Lattice Constants: [3.93900094 6.43236159] Tmp Energy: -1.1122342928140583 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.9390009362250566, 6.7539796730676285] Optimization terminated successfully. Current function value: -1.112234 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [3.93900095 6.4323616 ] Tmp Energy: -1.1122342928140576 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.9390009362250566, 7.075597752737516] Optimization terminated successfully. Current function value: -1.112234 Iterations: 68 Function evaluations: 152 Tmp Lattice Constants: [3.93900091 6.43236164] Tmp Energy: -1.1122342928140567 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.9390009362250566, 7.397215832407402] Optimization terminated successfully. Current function value: -1.112234 Iterations: 81 Function evaluations: 173 Tmp Lattice Constants: [3.93900093 6.43236145] Tmp Energy: -1.1122342928140558 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.9390009362250566, 7.718833912077288] Optimization terminated successfully. Current function value: -1.112234 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [3.93900094 6.43236157] Tmp Energy: -1.1122342928140576 -------- Lattice Constants: [3.93900095 6.43236159] Energy: -1.112234292814059 Lattice Constants: 3.9390009466321314 6.432361588511782 [ { "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" [ "Na" "Na" ] } "a" { "source-value" 3.9390009466321314 "source-unit" "angstrom" } "c" { "source-value" 6.432361588511782 "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" 1.112234292814059 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Na" "Na" ] } "a" { "source-value" 3.9390009466321314 "source-unit" "angstrom" } "c" { "source-value" 6.432361588511782 "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" } } ]