Element = Lattice = Model = Element: Pd Lattice: hcp Model: EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 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: -5.091756 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.72165122] Tmp Energy: -5.091755678311445 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -5.091756 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.72165123] Tmp Energy: -5.0917556783114435 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -5.091756 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.72165121] Tmp Energy: -5.091755678311436 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -5.091756 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.72165123] Tmp Energy: -5.091755678311447 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -5.091756 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.72165122] Tmp Energy: -5.091755678311446 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.721651225379902, 3.5555502720007137] Optimization terminated successfully. Current function value: -5.141313 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.804136 4.19273744] Tmp Energy: -5.141313457737775 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.721651225379902, 3.777772164000758] Optimization terminated successfully. Current function value: -5.141313 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.80413602 4.19273745] Tmp Energy: -5.14131345773778 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.721651225379902, 3.9999940560008027] Optimization terminated successfully. Current function value: -5.141313 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.80413598 4.19273748] Tmp Energy: -5.141313457737782 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.721651225379902, 4.222215948000847] Optimization terminated successfully. Current function value: -5.141313 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.804136 4.19273744] Tmp Energy: -5.141313457737782 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.721651225379902, 4.444437840000892] Optimization terminated successfully. Current function value: -5.141313 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [2.804136 4.19273748] Tmp Energy: -5.141313457737781 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.721651225379902, 4.666659732000936] Optimization terminated successfully. Current function value: -5.141313 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.804136 4.19273744] Tmp Energy: -5.14131345773778 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.721651225379902, 4.888881624000981] Optimization terminated successfully. Current function value: -5.141313 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [2.80413599 4.19273746] Tmp Energy: -5.141313457737782 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.721651225379902, 5.111103516001025] Optimization terminated successfully. Current function value: -5.141313 Iterations: 79 Function evaluations: 164 Tmp Lattice Constants: [2.80413599 4.19273746] Tmp Energy: -5.141313457737782 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.721651225379902, 5.33332540800107] Optimization terminated successfully. Current function value: -5.141313 Iterations: 80 Function evaluations: 165 Tmp Lattice Constants: [2.80413599 4.19273747] Tmp Energy: -5.141313457737783 -------- Lattice Constants: [2.80413599 4.19273747] Energy: -5.141313457737783 Lattice Constants: 2.804135988365144 4.192737466779882 [ { "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" 2.804135988365144 "source-unit" "angstrom" } "c" { "source-value" 4.192737466779882 "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" 5.141313457737783 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pd" "Pd" ] } "a" { "source-value" 2.804135988365144 "source-unit" "angstrom" } "c" { "source-value" 4.192737466779882 "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" } } ]