Element = Lattice = Model = Element: Ti 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: -9.828196 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.1122273] Tmp Energy: -9.828196316352058 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -9.828196 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.1122273] Tmp Energy: -9.828196316352045 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -9.828196 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [3.11222729] Tmp Energy: -9.828196316352052 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -9.828196 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [3.1122273] Tmp Energy: -9.828196316352033 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -9.828196 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [3.11222729] Tmp Energy: -9.828196316352047 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.1122273018583693, 4.065796721659649] Optimization terminated successfully. Current function value: -9.828196 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [3.11220661 5.08231346] Tmp Energy: -9.828196333282749 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.1122273018583693, 4.3199090167633765] Optimization terminated successfully. Current function value: -9.828196 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [3.11220661 5.08231349] Tmp Energy: -9.828196333282735 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.1122273018583693, 4.574021311867106] Optimization terminated successfully. Current function value: -9.828196 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [3.1122066 5.08231354] Tmp Energy: -9.828196333282765 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.1122273018583693, 4.828133606970833] Optimization terminated successfully. Current function value: -9.828196 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [3.11220662 5.08231354] Tmp Energy: -9.82819633328276 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.1122273018583693, 5.082245902074561] Optimization terminated successfully. Current function value: -9.828196 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [3.11220661 5.08231348] Tmp Energy: -9.82819633328275 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.1122273018583693, 5.336358197178289] Optimization terminated successfully. Current function value: -9.828196 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [3.11220663 5.08231347] Tmp Energy: -9.828196333282735 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.1122273018583693, 5.590470492282018] Optimization terminated successfully. Current function value: -9.828196 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [3.11220659 5.08231347] Tmp Energy: -9.828196333282738 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.1122273018583693, 5.844582787385745] Optimization terminated successfully. Current function value: -9.828196 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [3.11220661 5.08231347] Tmp Energy: -9.828196333282744 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.1122273018583693, 6.098695082489473] Optimization terminated successfully. Current function value: -9.828196 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [3.11220659 5.08231348] Tmp Energy: -9.828196333282753 -------- Lattice Constants: [3.1122066 5.08231354] Energy: -9.828196333282765 Lattice Constants: 3.1122065998381947 5.082313541002646 [ { "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" [ "Ti" "Ti" ] } "a" { "source-value" 3.1122065998381947 "source-unit" "angstrom" } "c" { "source-value" 5.082313541002646 "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" 9.828196333282765 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ti" "Ti" ] } "a" { "source-value" 3.1122065998381947 "source-unit" "angstrom" } "c" { "source-value" 5.082313541002646 "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" } } ]