Element = Lattice = Model = Element: Ba Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Ba__MO_229241184339_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: -1.719090 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [ 4.50131068] Tmp Energy: -1.71909036916 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.719090 Iterations: 39 Function evaluations: 82 Tmp Lattice Constants: [ 4.50131062] Tmp Energy: -1.71909036916 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.719090 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [ 4.50131064] Tmp Energy: -1.71909036916 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.719090 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [ 4.50131059] Tmp Energy: -1.71909036916 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.719090 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [ 4.50131064] Tmp Energy: -1.71909036916 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.5013106430415064, 5.8804875995791583] Optimization terminated successfully. Current function value: -1.721632 Iterations: 72 Function evaluations: 158 Tmp Lattice Constants: [ 4.45447027 7.49932156] Tmp Energy: -1.72163208163 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.5013106430415064, 6.2480180745528555] Optimization terminated successfully. Current function value: -1.721632 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [ 4.45447034 7.49932171] Tmp Energy: -1.72163208163 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.5013106430415064, 6.6155485495265536] Optimization terminated successfully. Current function value: -1.721632 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [ 4.45447023 7.49932168] Tmp Energy: -1.72163208163 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.5013106430415064, 6.9830790245002499] Optimization terminated successfully. Current function value: -1.721632 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [ 4.4544702 7.49932155] Tmp Energy: -1.72163208163 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.5013106430415064, 7.3506094994739479] Optimization terminated successfully. Current function value: -1.721632 Iterations: 64 Function evaluations: 149 Tmp Lattice Constants: [ 4.4544703 7.49932173] Tmp Energy: -1.72163208163 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.5013106430415064, 7.718139974447646] Optimization terminated successfully. Current function value: -1.721632 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [ 4.45447021 7.49932166] Tmp Energy: -1.72163208163 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.5013106430415064, 8.0856704494213432] Optimization terminated successfully. Current function value: -1.721632 Iterations: 70 Function evaluations: 155 Tmp Lattice Constants: [ 4.45447023 7.49932172] Tmp Energy: -1.72163208163 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.5013106430415064, 8.4532009243950395] Optimization terminated successfully. Current function value: -1.721632 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [ 4.45447025 7.49932168] Tmp Energy: -1.72163208163 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.5013106430415064, 8.8207313993687375] Optimization terminated successfully. Current function value: -1.721632 Iterations: 77 Function evaluations: 155 Tmp Lattice Constants: [ 4.45447027 7.49932167] Tmp Energy: -1.72163208163 -------- Lattice Constants: [ 4.45447023 7.49932168] Energy: -1.72163208163 Lattice Constants: 4.45447023131 7.49932167748 [ { "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" 4.4544702313149722 "source-unit" "angstrom" } "c" { "source-value" 7.4993216774788385 "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" 1.7216320816309807 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ba" "Ba" ] } "a" { "source-value" 4.4544702313149722 "source-unit" "angstrom" } "c" { "source-value" 7.4993216774788385 "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" } } ]