Element = Lattice = Model = Element: Pd Lattice: hcp Model: EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Pd__MO_169076431435_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: -3.906818 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.74938942] Tmp Energy: -3.9068184773995256 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.906818 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.74938943] Tmp Energy: -3.906818477399514 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.906818 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.7493894] Tmp Energy: -3.906818477399527 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.906818 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.74938937] Tmp Energy: -3.906818477399526 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.906818 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.74938941] Tmp Energy: -3.906818477399521 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7493893951177597, 3.5917872652041596] Optimization terminated successfully. Current function value: -3.906852 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [2.75191969 4.4814697 ] Tmp Energy: -3.9068520191796603 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7493893951177597, 3.816273969279419] Optimization terminated successfully. Current function value: -3.906852 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.75191975 4.48146969] Tmp Energy: -3.9068520191796754 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7493893951177597, 4.040760673354679] Optimization terminated successfully. Current function value: -3.906852 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [2.75191973 4.48146975] Tmp Energy: -3.906852019179666 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7493893951177597, 4.265247377429939] Optimization terminated successfully. Current function value: -3.906852 Iterations: 60 Function evaluations: 134 Tmp Lattice Constants: [2.75191975 4.48146978] Tmp Energy: -3.9068520191796576 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7493893951177597, 4.489734081505199] Optimization terminated successfully. Current function value: -3.906852 Iterations: 64 Function evaluations: 140 Tmp Lattice Constants: [2.75191966 4.48146974] Tmp Energy: -3.906852019179644 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7493893951177597, 4.714220785580459] Optimization terminated successfully. Current function value: -3.906852 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.75191974 4.4814697 ] Tmp Energy: -3.906852019179666 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7493893951177597, 4.9387074896557195] Optimization terminated successfully. Current function value: -3.906852 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.75191975 4.48146977] Tmp Energy: -3.906852019179673 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7493893951177597, 5.163194193730979] Optimization terminated successfully. Current function value: -3.906852 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.75191976 4.48146954] Tmp Energy: -3.9068520191796594 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7493893951177597, 5.387680897806239] Optimization terminated successfully. Current function value: -3.906852 Iterations: 75 Function evaluations: 164 Tmp Lattice Constants: [2.75191974 4.48146964] Tmp Energy: -3.9068520191796576 -------- Lattice Constants: [2.75191975 4.48146969] Energy: -3.9068520191796754 Lattice Constants: 2.751919746230377 4.481469690005672 [ { "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" 2.751919746230377 "source-unit" "angstrom" } "c" { "source-value" 4.481469690005672 "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" 3.9068520191796754 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pd" "Pd" ] } "a" { "source-value" 2.751919746230377 "source-unit" "angstrom" } "c" { "source-value" 4.481469690005672 "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" } } ]