Element = Lattice = Model = Element: Tm 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: -4.339423 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.69576996] Tmp Energy: -4.33942319966553 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.339423 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.69576989] Tmp Energy: -4.339423199665544 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.339423 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [3.6957699] Tmp Energy: -4.339423199665546 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.339423 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.6957699] Tmp Energy: -4.339423199665546 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.339423 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [3.69576992] Tmp Energy: -4.339423199665553 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.6957699179649377, 4.828133603062263] Optimization terminated successfully. Current function value: -4.339423 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [3.69574533 6.03524731] Tmp Energy: -4.339423207140921 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.6957699179649377, 5.1298919532536535] Optimization terminated successfully. Current function value: -4.339423 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [3.69574535 6.03524732] Tmp Energy: -4.339423207140926 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.6957699179649377, 5.431650303445045] Optimization terminated successfully. Current function value: -4.339423 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [3.69574532 6.03524718] Tmp Energy: -4.339423207140922 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.6957699179649377, 5.733408653636436] Optimization terminated successfully. Current function value: -4.339423 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [3.69574536 6.03524726] Tmp Energy: -4.3394232071409276 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.6957699179649377, 6.035167003827828] Optimization terminated successfully. Current function value: -4.339423 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [3.69574533 6.03524724] Tmp Energy: -4.339423207140936 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.6957699179649377, 6.33692535401922] Optimization terminated successfully. Current function value: -4.339423 Iterations: 79 Function evaluations: 163 Tmp Lattice Constants: [3.69574535 6.03524719] Tmp Energy: -4.33942320714093 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.6957699179649377, 6.638683704210612] Optimization terminated successfully. Current function value: -4.339423 Iterations: 77 Function evaluations: 164 Tmp Lattice Constants: [3.69574535 6.03524735] Tmp Energy: -4.339423207140914 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.6957699179649377, 6.940442054402002] Optimization terminated successfully. Current function value: -4.339423 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [3.69574534 6.0352473 ] Tmp Energy: -4.339423207140929 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.6957699179649377, 7.242200404593394] Optimization terminated successfully. Current function value: -4.339423 Iterations: 75 Function evaluations: 162 Tmp Lattice Constants: [3.69574535 6.03524729] Tmp Energy: -4.339423207140935 -------- Lattice Constants: [3.69574533 6.03524724] Energy: -4.339423207140936 Lattice Constants: 3.6957453331069736 6.035247239227349 [ { "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" [ "Tm" "Tm" ] } "a" { "source-value" 3.6957453331069736 "source-unit" "angstrom" } "c" { "source-value" 6.035247239227349 "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" 4.339423207140936 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Tm" "Tm" ] } "a" { "source-value" 3.6957453331069736 "source-unit" "angstrom" } "c" { "source-value" 6.035247239227349 "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" } } ]