Element = Lattice = Model = Element: Na Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Na__MO_636041334617_002 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: -1.109250 Iterations: 38 Function evaluations: 84 Tmp Lattice Constants: [3.85111148] Tmp Energy: -1.109249846036393 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.109250 Iterations: 38 Function evaluations: 86 Tmp Lattice Constants: [3.85111152] Tmp Energy: -1.109249846036391 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.109250 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [3.85111148] Tmp Energy: -1.1092498460363975 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.109250 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.85111151] Tmp Energy: -1.1092498460363944 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.109250 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [3.85111152] Tmp Energy: -1.1092498460363907 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.85111147724092, 5.031070966301977] Optimization terminated successfully. Current function value: -1.109252 Iterations: 76 Function evaluations: 164 Tmp Lattice Constants: [3.8492269 6.29496922] Tmp Energy: -1.1092519285923272 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.85111147724092, 5.34551290169585] Optimization terminated successfully. Current function value: -1.109252 Iterations: 70 Function evaluations: 155 Tmp Lattice Constants: [3.84922694 6.29496911] Tmp Energy: -1.109251928592326 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.85111147724092, 5.659954837089724] Optimization terminated successfully. Current function value: -1.109252 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [3.849227 6.29496924] Tmp Energy: -1.1092519285923284 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.85111147724092, 5.974396772483597] Optimization terminated successfully. Current function value: -1.109252 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [3.84922695 6.29496925] Tmp Energy: -1.1092519285923261 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.85111147724092, 6.288838707877471] Optimization terminated successfully. Current function value: -1.109252 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [3.84922697 6.29496929] Tmp Energy: -1.109251928592331 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.85111147724092, 6.6032806432713445] Optimization terminated successfully. Current function value: -1.109252 Iterations: 77 Function evaluations: 167 Tmp Lattice Constants: [3.84922702 6.29496906] Tmp Energy: -1.109251928592324 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.85111147724092, 6.917722578665218] Optimization terminated successfully. Current function value: -1.109252 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [3.84922691 6.29496927] Tmp Energy: -1.1092519285923337 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.85111147724092, 7.23216451405909] Optimization terminated successfully. Current function value: -1.109252 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [3.84922699 6.29496935] Tmp Energy: -1.109251928592327 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.85111147724092, 7.546606449452964] Optimization terminated successfully. Current function value: -1.109252 Iterations: 76 Function evaluations: 155 Tmp Lattice Constants: [3.84922716 6.29496916] Tmp Energy: -1.109251928592318 -------- Lattice Constants: [3.84922691 6.29496927] Energy: -1.1092519285923337 Lattice Constants: 3.849226914233071 6.294969273852061 [ { "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" [ "Na" "Na" ] } "a" { "source-value" 3.849226914233071 "source-unit" "angstrom" } "c" { "source-value" 6.294969273852061 "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" 1.1092519285923337 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Na" "Na" ] } "a" { "source-value" 3.849226914233071 "source-unit" "angstrom" } "c" { "source-value" 6.294969273852061 "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" } } ]