Element = Lattice = Model = Element: Ba Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ba__MO_143487634619_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: -1.622221 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [4.54300051] Tmp Energy: -1.622220909838854 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.622221 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [4.54300046] Tmp Energy: -1.622220909838854 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.622221 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [4.54300055] Tmp Energy: -1.6222209098388563 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.622221 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [4.54300045] Tmp Energy: -1.622220909838856 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.622221 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [4.54300057] Tmp Energy: -1.6222209098388531 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.543000545352697, 5.934951059893236] Optimization terminated successfully. Current function value: -1.622275 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [4.55038623 7.39424521] Tmp Energy: -1.6222754764352134 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.543000545352697, 6.305885501136562] Optimization terminated successfully. Current function value: -1.622275 Iterations: 72 Function evaluations: 158 Tmp Lattice Constants: [4.55038616 7.39424537] Tmp Energy: -1.6222754764352132 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.543000545352697, 6.67681994237989] Optimization terminated successfully. Current function value: -1.622275 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [4.55038617 7.39424522] Tmp Energy: -1.6222754764352165 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.543000545352697, 7.047754383623217] Optimization terminated successfully. Current function value: -1.622275 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [4.55038616 7.39424521] Tmp Energy: -1.6222754764352136 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.543000545352697, 7.418688824866544] Optimization terminated successfully. Current function value: -1.622275 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [4.55038617 7.39424532] Tmp Energy: -1.6222754764352134 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.543000545352697, 7.789623266109872] Optimization terminated successfully. Current function value: -1.622275 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [4.5503862 7.39424519] Tmp Energy: -1.6222754764352154 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.543000545352697, 8.160557707353199] Optimization terminated successfully. Current function value: -1.622275 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [4.55038619 7.3942452 ] Tmp Energy: -1.6222754764352127 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.543000545352697, 8.531492148596525] Optimization terminated successfully. Current function value: -1.622275 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [4.55038619 7.39424524] Tmp Energy: -1.6222754764352132 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.543000545352697, 8.902426589839854] Optimization terminated successfully. Current function value: -1.622275 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [4.5503862 7.3942453] Tmp Energy: -1.6222754764352139 -------- Lattice Constants: [4.55038617 7.39424522] Energy: -1.6222754764352165 Lattice Constants: 4.550386172515969 7.394245224839326 [ { "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" [ "Ba" "Ba" ] } "a" { "source-value" 4.550386172515969 "source-unit" "angstrom" } "c" { "source-value" 7.394245224839326 "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" 1.6222754764352165 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ba" "Ba" ] } "a" { "source-value" 4.550386172515969 "source-unit" "angstrom" } "c" { "source-value" 7.394245224839326 "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" } } ]