Element = Lattice = Model = Element: B Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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: -24.706680 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [1.65337075] Tmp Energy: -24.706680357395832 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -24.706680 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [1.65337076] Tmp Energy: -24.70668035739587 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -24.706680 Iterations: 39 Function evaluations: 81 Tmp Lattice Constants: [1.65337075] Tmp Energy: -24.706680357395864 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -24.706680 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [1.65337076] Tmp Energy: -24.706680357395875 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -24.706680 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [1.65337075] Tmp Energy: -24.706680357395864 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [1.6533707639900954, 2.1599545212860405] Optimization terminated successfully. Current function value: -24.706680 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [1.65335975 2.69997906] Tmp Energy: -24.70668039995724 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.6533707639900954, 2.2949516788664175] Optimization terminated successfully. Current function value: -24.706680 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [1.65335975 2.69997905] Tmp Energy: -24.706680399957236 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.6533707639900954, 2.4299488364467954] Optimization terminated successfully. Current function value: -24.706680 Iterations: 72 Function evaluations: 146 Tmp Lattice Constants: [1.65335974 2.69997905] Tmp Energy: -24.706680399957204 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.6533707639900954, 2.564945994027173] Optimization terminated successfully. Current function value: -24.706680 Iterations: 61 Function evaluations: 134 Tmp Lattice Constants: [1.65335976 2.69997905] Tmp Energy: -24.70668039995722 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.6533707639900954, 2.6999431516075503] Optimization terminated successfully. Current function value: -24.706680 Iterations: 61 Function evaluations: 131 Tmp Lattice Constants: [1.65335977 2.69997904] Tmp Energy: -24.706680399957218 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.6533707639900954, 2.8349403091879277] Optimization terminated successfully. Current function value: -24.706680 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [1.65335977 2.69997905] Tmp Energy: -24.706680399957254 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.6533707639900954, 2.9699374667683056] Optimization terminated successfully. Current function value: -24.706680 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [1.65335975 2.69997904] Tmp Energy: -24.706680399957246 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.6533707639900954, 3.1049346243486826] Optimization terminated successfully. Current function value: -24.706680 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [1.65335976 2.69997903] Tmp Energy: -24.706680399957246 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.6533707639900954, 3.23993178192906] Optimization terminated successfully. Current function value: -24.706680 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [1.65335977 2.69997905] Tmp Energy: -24.7066803999572 -------- Lattice Constants: [1.65335977 2.69997905] Energy: -24.706680399957254 Lattice Constants: 1.6533597654003875 2.6999790466893105 [ { "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" [ "B" "B" ] } "a" { "source-value" 1.6533597654003875 "source-unit" "angstrom" } "c" { "source-value" 2.6999790466893105 "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" 24.706680399957254 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "B" "B" ] } "a" { "source-value" 1.6533597654003875 "source-unit" "angstrom" } "c" { "source-value" 2.6999790466893105 "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" } } ]