Element = Lattice = Model = Element: U 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: -6.142423 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [3.81246971] Tmp Energy: -6.142422775370252 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.142423 Iterations: 40 Function evaluations: 85 Tmp Lattice Constants: [3.81246972] Tmp Energy: -6.1424227753702665 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.142423 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [3.81246969] Tmp Energy: -6.142422775370272 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.142423 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.81246968] Tmp Energy: -6.142422775370275 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.142423 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.81246975] Tmp Energy: -6.142422775370274 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.8124696838553103, 4.980589538813551] Optimization terminated successfully. Current function value: -6.142423 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [3.81244435 6.22581979] Tmp Energy: -6.142422785951603 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.8124696838553103, 5.291876384989398] Optimization terminated successfully. Current function value: -6.142423 Iterations: 79 Function evaluations: 166 Tmp Lattice Constants: [3.81244437 6.22581972] Tmp Energy: -6.142422785951616 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.8124696838553103, 5.6031632311652455] Optimization terminated successfully. Current function value: -6.142423 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [3.81244437 6.22581975] Tmp Energy: -6.1424227859516085 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.8124696838553103, 5.914450077341091] Optimization terminated successfully. Current function value: -6.142423 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [3.81244439 6.22581974] Tmp Energy: -6.142422785951611 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.8124696838553103, 6.225736923516939] Optimization terminated successfully. Current function value: -6.142423 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [3.81244435 6.22581981] Tmp Energy: -6.14242278595162 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.8124696838553103, 6.537023769692786] Optimization terminated successfully. Current function value: -6.142423 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [3.81244439 6.22581969] Tmp Energy: -6.14242278595159 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.8124696838553103, 6.848310615868633] Optimization terminated successfully. Current function value: -6.142423 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [3.81244434 6.2258198 ] Tmp Energy: -6.142422785951598 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.8124696838553103, 7.159597462044479] Optimization terminated successfully. Current function value: -6.142423 Iterations: 70 Function evaluations: 156 Tmp Lattice Constants: [3.81244434 6.22581983] Tmp Energy: -6.14242278595161 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.8124696838553103, 7.4708843082203265] Optimization terminated successfully. Current function value: -6.142423 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [3.81244432 6.22581982] Tmp Energy: -6.142422785951597 -------- Lattice Constants: [3.81244435 6.22581981] Energy: -6.14242278595162 Lattice Constants: 3.8124443540866615 6.225819808015069 [ { "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" [ "U" "U" ] } "a" { "source-value" 3.8124443540866615 "source-unit" "angstrom" } "c" { "source-value" 6.225819808015069 "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" 6.14242278595162 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "U" "U" ] } "a" { "source-value" 3.8124443540866615 "source-unit" "angstrom" } "c" { "source-value" 6.225819808015069 "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" } } ]