Element = Lattice = Model = Element: Ba Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ba__MO_676977998912_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: -1.773123 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [4.47779913] Tmp Energy: -1.773123429111209 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.773123 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [4.47779909] Tmp Energy: -1.7731234291112183 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.773123 Iterations: 39 Function evaluations: 86 Tmp Lattice Constants: [4.47779909] Tmp Energy: -1.7731234291112155 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.773123 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [4.47779913] Tmp Energy: -1.7731234291112061 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.773123 Iterations: 37 Function evaluations: 82 Tmp Lattice Constants: [4.47779909] Tmp Energy: -1.7731234291112126 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.477799087867605, 5.849772232520304] Optimization terminated successfully. Current function value: -1.773124 Iterations: 79 Function evaluations: 164 Tmp Lattice Constants: [4.47729008 7.31387558] Tmp Energy: -1.7731236956088665 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.477799087867605, 6.2153829970528225] Optimization terminated successfully. Current function value: -1.773124 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [4.47729022 7.31387528] Tmp Energy: -1.7731236956088519 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.477799087867605, 6.580993761585342] Optimization terminated successfully. Current function value: -1.773124 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [4.47729018 7.31387567] Tmp Energy: -1.7731236956088614 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.477799087867605, 6.94660452611786] Optimization terminated successfully. Current function value: -1.773124 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [4.4772902 7.31387556] Tmp Energy: -1.7731236956088632 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.477799087867605, 7.3122152906503795] Optimization terminated successfully. Current function value: -1.773124 Iterations: 65 Function evaluations: 148 Tmp Lattice Constants: [4.47729008 7.31387557] Tmp Energy: -1.7731236956088596 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.477799087867605, 7.677826055182899] Optimization terminated successfully. Current function value: -1.773124 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [4.47728998 7.31387573] Tmp Energy: -1.773123695608854 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.477799087867605, 8.043436819715419] Optimization terminated successfully. Current function value: -1.773124 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [4.47729013 7.31387546] Tmp Energy: -1.7731236956088603 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.477799087867605, 8.409047584247936] Optimization terminated successfully. Current function value: -1.773124 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [4.47729006 7.3138758 ] Tmp Energy: -1.7731236956088592 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.477799087867605, 8.774658348780456] Optimization terminated successfully. Current function value: -1.773124 Iterations: 69 Function evaluations: 154 Tmp Lattice Constants: [4.47729017 7.31387582] Tmp Energy: -1.7731236956088645 -------- Lattice Constants: [4.47729008 7.31387558] Energy: -1.7731236956088665 Lattice Constants: 4.477290080942405 7.3138755779186315 [ { "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" 4.477290080942405 "source-unit" "angstrom" } "c" { "source-value" 7.3138755779186315 "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" 1.7731236956088665 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ba" "Ba" ] } "a" { "source-value" 4.477290080942405 "source-unit" "angstrom" } "c" { "source-value" 7.3138755779186315 "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" } } ]