Element = Lattice = Model = Element: Pd Lattice: hcp Model: EAM_Dynamo_HaleWongZimmerman_2008PairMorse_PdAgH__MO_108983864770_005 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: -3.874269 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.73896172] Tmp Energy: -3.8742693636089176 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.874269 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [2.73896171] Tmp Energy: -3.874269363608912 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.874269 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.7389617] Tmp Energy: -3.874269363608911 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.874269 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.73896174] Tmp Energy: -3.8742693636089127 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.874269 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.73896171] Tmp Energy: -3.874269363608908 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7389617219567315, 3.578164610031341] Optimization terminated successfully. Current function value: -3.880221 Iterations: 80 Function evaluations: 170 Tmp Lattice Constants: [2.71106717 4.67032186] Tmp Energy: -3.8802209753108676 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7389617219567315, 3.8017998981582997] Optimization terminated successfully. Current function value: -3.880221 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.71106718 4.6703218 ] Tmp Energy: -3.8802209753108636 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7389617219567315, 4.025435186285259] Optimization terminated successfully. Current function value: -3.880221 Iterations: 72 Function evaluations: 158 Tmp Lattice Constants: [2.71106716 4.67032191] Tmp Energy: -3.8802209753108663 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7389617219567315, 4.249070474412217] Optimization terminated successfully. Current function value: -3.874639 Iterations: 63 Function evaluations: 140 Tmp Lattice Constants: [2.74878938 4.43180836] Tmp Energy: -3.8746393559111034 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7389617219567315, 4.472705762539176] Optimization terminated successfully. Current function value: -3.880221 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [2.71106719 4.67032192] Tmp Energy: -3.8802209753108583 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7389617219567315, 4.696341050666136] Optimization terminated successfully. Current function value: -3.880221 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.71106717 4.67032189] Tmp Energy: -3.8802209753108596 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7389617219567315, 4.919976338793094] Optimization terminated successfully. Current function value: -3.880221 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.7110672 4.67032182] Tmp Energy: -3.8802209753108627 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7389617219567315, 5.143611626920052] Optimization terminated successfully. Current function value: -3.880221 Iterations: 70 Function evaluations: 156 Tmp Lattice Constants: [2.7110672 4.67032182] Tmp Energy: -3.8802209753108596 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7389617219567315, 5.367246915047011] Optimization terminated successfully. Current function value: -3.880221 Iterations: 77 Function evaluations: 164 Tmp Lattice Constants: [2.71106717 4.67032187] Tmp Energy: -3.880220975310861 -------- Lattice Constants: [2.71106717 4.67032186] Energy: -3.8802209753108676 Lattice Constants: 2.7110671698391844 4.670321860234774 [ { "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" 2.7110671698391844 "source-unit" "angstrom" } "c" { "source-value" 4.670321860234774 "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" 3.8802209753108676 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pd" "Pd" ] } "a" { "source-value" 2.7110671698391844 "source-unit" "angstrom" } "c" { "source-value" 4.670321860234774 "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" } } ]