Element = Lattice = Model = Element: Ba Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Ba__MO_143487634619_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: -1.593713 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [ 4.55305206] Tmp Energy: -1.59371271963 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.593713 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [ 4.55305205] Tmp Energy: -1.59371271963 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.593713 Iterations: 38 Function evaluations: 84 Tmp Lattice Constants: [ 4.55305204] Tmp Energy: -1.59371271963 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.593713 Iterations: 38 Function evaluations: 85 Tmp Lattice Constants: [ 4.5530521] Tmp Energy: -1.59371271963 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.593713 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [ 4.55305206] Tmp Energy: -1.59371271963 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.5530520557658791, 5.9480822981100721] Optimization terminated successfully. Current function value: -1.595863 Iterations: 75 Function evaluations: 162 Tmp Lattice Constants: [ 4.51286544 7.58111165] Tmp Energy: -1.59586330272 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.5530520557658791, 6.3198374417419512] Optimization terminated successfully. Current function value: -1.595863 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [ 4.51286537 7.58111164] Tmp Energy: -1.59586330272 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.5530520557658791, 6.6915925853738303] Optimization terminated successfully. Current function value: -1.595863 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [ 4.51286538 7.58111165] Tmp Energy: -1.59586330272 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.5530520557658791, 7.0633477290057094] Optimization terminated successfully. Current function value: -1.595863 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [ 4.51286539 7.58111153] Tmp Energy: -1.59586330272 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.5530520557658791, 7.4351028726375894] Optimization terminated successfully. Current function value: -1.595863 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [ 4.51286542 7.58111161] Tmp Energy: -1.59586330272 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.5530520557658791, 7.8068580162694694] Optimization terminated successfully. Current function value: -1.595863 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [ 4.51286542 7.58111154] Tmp Energy: -1.59586330272 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.5530520557658791, 8.1786131599013494] Optimization terminated successfully. Current function value: -1.595863 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [ 4.51286541 7.58111163] Tmp Energy: -1.59586330272 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.5530520557658791, 8.5503683035332276] Optimization terminated successfully. Current function value: -1.595863 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [ 4.5128654 7.58111163] Tmp Energy: -1.59586330272 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.5530520557658791, 8.9221234471651076] Optimization terminated successfully. Current function value: -1.595863 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [ 4.51286539 7.58111163] Tmp Energy: -1.59586330272 -------- Lattice Constants: [ 4.5128654 7.58111163] Energy: -1.59586330272 Lattice Constants: 4.51286539965 7.58111163077 [ { "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" 4.5128653996503445 "source-unit" "angstrom" } "c" { "source-value" 7.5811116307723836 "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" 1.5958633027208227 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ba" "Ba" ] } "a" { "source-value" 4.5128653996503445 "source-unit" "angstrom" } "c" { "source-value" 7.5811116307723836 "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" } } ]