Element = Lattice = Model = Element: Cd Lattice: hcp Model: SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_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: -0.892673 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.64515809] Tmp Energy: -0.8926734147537569 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.892673 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.64515808] Tmp Energy: -0.8926734147537587 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.892673 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [3.64515808] Tmp Energy: -0.8926734147537587 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.892673 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.64515809] Tmp Energy: -0.8926734147537578 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.892673 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.64515807] Tmp Energy: -0.8926734147537568 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.645158083364368, 4.762014579212912] Optimization terminated successfully. Current function value: -0.952520 Iterations: 82 Function evaluations: 174 Tmp Lattice Constants: [4.66836496 3.98962616] Tmp Energy: -0.9525197670231005 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.645158083364368, 5.059640490413718] Optimization terminated successfully. Current function value: -0.892673 Iterations: 80 Function evaluations: 166 Tmp Lattice Constants: [3.64515808 5.9525182 ] Tmp Energy: -0.8926734147537574 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.645158083364368, 5.357266401614526] Optimization terminated successfully. Current function value: -0.892673 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [3.64515807 5.95251826] Tmp Energy: -0.8926734147537577 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.645158083364368, 5.654892312815332] Optimization terminated successfully. Current function value: -0.892673 Iterations: 72 Function evaluations: 146 Tmp Lattice Constants: [3.6451581 5.95251819] Tmp Energy: -0.8926734147537584 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.645158083364368, 5.952518224016139] Optimization terminated successfully. Current function value: -0.892673 Iterations: 63 Function evaluations: 139 Tmp Lattice Constants: [3.64515808 5.95251823] Tmp Energy: -0.8926734147537582 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.645158083364368, 6.250144135216947] Optimization terminated successfully. Current function value: -0.892673 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [3.64515809 5.95251819] Tmp Energy: -0.8926734147537584 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.645158083364368, 6.547770046417754] Optimization terminated successfully. Current function value: -0.892673 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [3.64515808 5.95251824] Tmp Energy: -0.8926734147537576 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.645158083364368, 6.8453959576185595] Optimization terminated successfully. Current function value: -0.892673 Iterations: 78 Function evaluations: 164 Tmp Lattice Constants: [3.64515808 5.95251823] Tmp Energy: -0.8926734147537576 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.645158083364368, 7.143021868819367] Optimization terminated successfully. Current function value: -0.892673 Iterations: 78 Function evaluations: 164 Tmp Lattice Constants: [3.6451581 5.95251819] Tmp Energy: -0.8926734147537569 -------- Lattice Constants: [4.66836496 3.98962616] Energy: -0.9525197670231005 Lattice Constants: 4.668364960164058 3.9896261556311177 [ { "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" [ "Cd" "Cd" ] } "a" { "source-value" 4.668364960164058 "source-unit" "angstrom" } "c" { "source-value" 3.9896261556311177 "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" 0.9525197670231005 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cd" "Cd" ] } "a" { "source-value" 4.668364960164058 "source-unit" "angstrom" } "c" { "source-value" 3.9896261556311177 "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" } } ]