Element = Lattice = Model = Element: Ca Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ca__MO_562200212426_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: -1.832509 Iterations: 40 Function evaluations: 85 Tmp Lattice Constants: [3.93810699] Tmp Energy: -1.8325088428115377 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.832509 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.93810706] Tmp Energy: -1.832508842811537 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.832509 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [3.93810697] Tmp Energy: -1.8325088428115401 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.832509 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.93810704] Tmp Energy: -1.832508842811542 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.832509 Iterations: 37 Function evaluations: 82 Tmp Lattice Constants: [3.93810695] Tmp Energy: -1.8325088428115388 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.938107043318455, 5.144721497915064] Optimization terminated successfully. Current function value: -1.832509 Iterations: 74 Function evaluations: 151 Tmp Lattice Constants: [3.93849239 6.42964202] Tmp Energy: -1.8325090772314117 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.938107043318455, 5.466266591534755] Optimization terminated successfully. Current function value: -1.832509 Iterations: 72 Function evaluations: 160 Tmp Lattice Constants: [3.93849249 6.42964199] Tmp Energy: -1.8325090772314199 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.938107043318455, 5.7878116851544466] Optimization terminated successfully. Current function value: -1.832509 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [3.93849256 6.42964193] Tmp Energy: -1.8325090772314168 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.938107043318455, 6.109356778774138] Optimization terminated successfully. Current function value: -1.832509 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [3.93849253 6.42964197] Tmp Energy: -1.8325090772314132 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.938107043318455, 6.43090187239383] Optimization terminated successfully. Current function value: -1.832509 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [3.93849247 6.42964187] Tmp Energy: -1.8325090772314203 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.938107043318455, 6.752446966013522] Optimization terminated successfully. Current function value: -1.832509 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [3.93849256 6.42964201] Tmp Energy: -1.8325090772314165 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.938107043318455, 7.0739920596332135] Optimization terminated successfully. Current function value: -1.832509 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [3.93849254 6.42964177] Tmp Energy: -1.832509077231417 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.938107043318455, 7.395537153252904] Optimization terminated successfully. Current function value: -1.832509 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [3.93849257 6.42964171] Tmp Energy: -1.8325090772314105 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.938107043318455, 7.717082246872595] Optimization terminated successfully. Current function value: -1.832509 Iterations: 68 Function evaluations: 154 Tmp Lattice Constants: [3.93849246 6.42964196] Tmp Energy: -1.8325090772314148 -------- Lattice Constants: [3.93849247 6.42964187] Energy: -1.8325090772314203 Lattice Constants: 3.938492472125209 6.429641865521914 [ { "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" [ "Ca" "Ca" ] } "a" { "source-value" 3.938492472125209 "source-unit" "angstrom" } "c" { "source-value" 6.429641865521914 "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" 1.8325090772314203 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ca" "Ca" ] } "a" { "source-value" 3.938492472125209 "source-unit" "angstrom" } "c" { "source-value" 6.429641865521914 "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" } } ]