Element = Lattice = Model = Element: Pd Lattice: hcp Model: EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Pd__MO_786012902615_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: -3.906947 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.7494031] Tmp Energy: -3.9069471331906973 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.906947 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.74940315] Tmp Energy: -3.906947133190709 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.906947 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.74940307] Tmp Energy: -3.9069471331906813 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.906947 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.74940311] Tmp Energy: -3.9069471331907204 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.906947 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.74940314] Tmp Energy: -3.906947133190705 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.749403111380525, 3.591805184054801] Optimization terminated successfully. Current function value: -3.906982 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [2.7521351 4.48084073] Tmp Energy: -3.9069820638573254 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.749403111380525, 3.816293008058226] Optimization terminated successfully. Current function value: -3.906982 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.75213515 4.48084066] Tmp Energy: -3.9069820638573227 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.749403111380525, 4.040780832061651] Optimization terminated successfully. Current function value: -3.906982 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [2.75213513 4.48084057] Tmp Energy: -3.9069820638573414 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.749403111380525, 4.265268656065076] Optimization terminated successfully. Current function value: -3.906982 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.75213516 4.48084045] Tmp Energy: -3.9069820638573107 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.749403111380525, 4.489756480068501] Optimization terminated successfully. Current function value: -3.906982 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.75213513 4.48084064] Tmp Energy: -3.906982063857322 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.749403111380525, 4.714244304071927] Optimization terminated successfully. Current function value: -3.906982 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [2.75213518 4.48084059] Tmp Energy: -3.906982063857328 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.749403111380525, 4.938732128075352] Optimization terminated successfully. Current function value: -3.906982 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.75213515 4.48084056] Tmp Energy: -3.906982063857329 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.749403111380525, 5.1632199520787765] Optimization terminated successfully. Current function value: -3.906982 Iterations: 79 Function evaluations: 163 Tmp Lattice Constants: [2.75213508 4.48084077] Tmp Energy: -3.906982063857317 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.749403111380525, 5.387707776082201] Optimization terminated successfully. Current function value: -3.906982 Iterations: 77 Function evaluations: 164 Tmp Lattice Constants: [2.7521351 4.4808407] Tmp Energy: -3.9069820638573236 -------- Lattice Constants: [2.75213513 4.48084057] Energy: -3.9069820638573414 Lattice Constants: 2.7521351289416027 4.480840570906741 [ { "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" [ "Pd" "Pd" ] } "a" { "source-value" 2.7521351289416027 "source-unit" "angstrom" } "c" { "source-value" 4.480840570906741 "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" 3.9069820638573414 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pd" "Pd" ] } "a" { "source-value" 2.7521351289416027 "source-unit" "angstrom" } "c" { "source-value" 4.480840570906741 "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" } } ]