Element = Lattice = Model = Element: Ba Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ba__MO_229241184339_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: -1.748376 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [4.48855853] Tmp Energy: -1.748375724920836 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.748376 Iterations: 39 Function evaluations: 82 Tmp Lattice Constants: [4.48855856] Tmp Energy: -1.7483757249208325 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.748376 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [4.48855853] Tmp Energy: -1.7483757249208403 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.748376 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [4.48855856] Tmp Energy: -1.748375724920833 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.748376 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [4.48855863] Tmp Energy: -1.7483757249208323 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.488558530807495, 5.863828309917276] Optimization terminated successfully. Current function value: -1.748376 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [4.48822205 7.33088351] Tmp Energy: -1.748375840896242 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.488558530807495, 6.230317579287105] Optimization terminated successfully. Current function value: -1.748376 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [4.48822208 7.33088351] Tmp Energy: -1.748375840896247 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.488558530807495, 6.596806848656935] Optimization terminated successfully. Current function value: -1.748376 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [4.48822205 7.33088376] Tmp Energy: -1.7483758408962424 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.488558530807495, 6.963296118026764] Optimization terminated successfully. Current function value: -1.748376 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [4.48822202 7.33088368] Tmp Energy: -1.7483758408962395 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.488558530807495, 7.329785387396594] Optimization terminated successfully. Current function value: -1.748376 Iterations: 65 Function evaluations: 140 Tmp Lattice Constants: [4.48822213 7.33088353] Tmp Energy: -1.7483758408962427 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.488558530807495, 7.696274656766424] Optimization terminated successfully. Current function value: -1.748376 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [4.48822211 7.33088374] Tmp Energy: -1.7483758408962375 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.488558530807495, 8.062763926136254] Optimization terminated successfully. Current function value: -1.748376 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [4.48822214 7.33088372] Tmp Energy: -1.7483758408962393 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.488558530807495, 8.429253195506083] Optimization terminated successfully. Current function value: -1.748376 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [4.48822203 7.33088371] Tmp Energy: -1.7483758408962458 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.488558530807495, 8.795742464875913] Optimization terminated successfully. Current function value: -1.748376 Iterations: 76 Function evaluations: 161 Tmp Lattice Constants: [4.48822208 7.33088365] Tmp Energy: -1.7483758408962458 -------- Lattice Constants: [4.48822208 7.33088351] Energy: -1.748375840896247 Lattice Constants: 4.488222082210991 7.330883507337749 [ { "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" 4.488222082210991 "source-unit" "angstrom" } "c" { "source-value" 7.330883507337749 "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" 1.748375840896247 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ba" "Ba" ] } "a" { "source-value" 4.488222082210991 "source-unit" "angstrom" } "c" { "source-value" 7.330883507337749 "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" } } ]