Element = Lattice = Model = Element: Pd Lattice: hcp Model: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Pd__MO_066802556726_001 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: -3.899103 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.74299484] Tmp Energy: -3.8991027480524667 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.899103 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.74299486] Tmp Energy: -3.899102748052475 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.899103 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.74299483] Tmp Energy: -3.8991027480524636 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.899103 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.74299487] Tmp Energy: -3.8991027480524676 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.899103 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.74299483] Tmp Energy: -3.8991027480524756 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.742994832620023, 3.58343344373867] Optimization terminated successfully. Current function value: -3.899103 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.74280134 4.47993422] Tmp Energy: -3.899102949687134 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.742994832620023, 3.807398033972337] Optimization terminated successfully. Current function value: -3.899103 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [2.74280133 4.47993422] Tmp Energy: -3.899102949687136 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.742994832620023, 4.031362624206004] Optimization terminated successfully. Current function value: -3.899103 Iterations: 69 Function evaluations: 144 Tmp Lattice Constants: [2.74280131 4.47993419] Tmp Energy: -3.899102949687122 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.742994832620023, 4.255327214439671] Optimization terminated successfully. Current function value: -3.899103 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.74280134 4.47993429] Tmp Energy: -3.8991029496871237 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.742994832620023, 4.479291804673338] Optimization terminated successfully. Current function value: -3.899103 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.74280129 4.47993432] Tmp Energy: -3.899102949687131 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.742994832620023, 4.7032563949070045] Optimization terminated successfully. Current function value: -3.899103 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.74280131 4.47993425] Tmp Energy: -3.899102949687136 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.742994832620023, 4.927220985140671] Optimization terminated successfully. Current function value: -3.899103 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.74280129 4.47993437] Tmp Energy: -3.899102949687131 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.742994832620023, 5.151185575374338] Optimization terminated successfully. Current function value: -3.899103 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.74280133 4.47993425] Tmp Energy: -3.899102949687132 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.742994832620023, 5.375150165608005] Optimization terminated successfully. Current function value: -3.899103 Iterations: 77 Function evaluations: 161 Tmp Lattice Constants: [2.74280131 4.4799342 ] Tmp Energy: -3.8991029496871294 -------- Lattice Constants: [2.74280133 4.47993422] Energy: -3.899102949687136 Lattice Constants: 2.742801332244982 4.479934223475945 [ { "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" 2.742801332244982 "source-unit" "angstrom" } "c" { "source-value" 4.479934223475945 "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" 3.899102949687136 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pd" "Pd" ] } "a" { "source-value" 2.742801332244982 "source-unit" "angstrom" } "c" { "source-value" 4.479934223475945 "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" } } ]