Element = Lattice = Model = Element: Pd Lattice: hcp Model: EAM_Dynamo_Hale_Wong_pairMorse_PdAgH__MO_108983864770_004 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: -3.825695 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.75549788] Tmp Energy: -3.82569531804 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.825695 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [2.75549789] Tmp Energy: -3.82569531804 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.825695 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.7554979] Tmp Energy: -3.82569531804 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.825695 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.75549786] Tmp Energy: -3.82569531804 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.825695 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.75549789] Tmp Energy: -3.82569531804 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7554979029810056, 3.599767386460016] Optimization terminated successfully. Current function value: -3.850069 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.70295063 4.75946033] Tmp Energy: -3.85006920938 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7554979029810056, 3.824752848113767] Optimization terminated successfully. Current function value: -3.850069 Iterations: 67 Function evaluations: 150 Tmp Lattice Constants: [2.70295062 4.75946033] Tmp Energy: -3.85006920938 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7554979029810056, 4.049738309767518] Optimization terminated successfully. Current function value: -3.850069 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [2.70295062 4.75946036] Tmp Energy: -3.85006920938 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7554979029810056, 4.274723771421269] Optimization terminated successfully. Current function value: -3.850069 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [2.70295062 4.75946032] Tmp Energy: -3.85006920938 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7554979029810056, 4.49970923307502] Optimization terminated successfully. Current function value: -3.850069 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [2.70295062 4.75946039] Tmp Energy: -3.85006920938 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7554979029810056, 4.724694694728771] Optimization terminated successfully. Current function value: -3.850069 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.70295061 4.7594603 ] Tmp Energy: -3.85006920938 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7554979029810056, 4.949680156382522] Optimization terminated successfully. Current function value: -3.850069 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.7029506 4.75946038] Tmp Energy: -3.85006920938 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7554979029810056, 5.174665618036273] Optimization terminated successfully. Current function value: -3.850069 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [2.70295064 4.7594603 ] Tmp Energy: -3.85006920938 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7554979029810056, 5.399651079690024] Optimization terminated successfully. Current function value: -3.850069 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.70295061 4.75946038] Tmp Energy: -3.85006920938 -------- Lattice Constants: [2.70295062 4.75946036] Energy: -3.85006920938 Lattice Constants: 2.70295061675 4.75946035969 [ { "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" 2.702950616754685 "source-unit" "angstrom" } "c" { "source-value" 4.759460359687692 "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" 3.850069209382333 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pd" "Pd" ] } "a" { "source-value" 2.702950616754685 "source-unit" "angstrom" } "c" { "source-value" 4.759460359687692 "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" } } ]