Element = Lattice = Model = Element: U Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_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: -5.693714 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [3.87090688] Tmp Energy: -5.6937143151 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -5.693714 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [3.87090689] Tmp Energy: -5.6937143151 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -5.693714 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.87090695] Tmp Energy: -5.6937143151 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -5.693714 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.87090691] Tmp Energy: -5.6937143151 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -5.693714 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [3.87090691] Tmp Energy: -5.6937143151 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.8709069091826698, 5.056931610299459] Optimization terminated successfully. Current function value: -5.784838 Iterations: 80 Function evaluations: 167 Tmp Lattice Constants: [3.79375482 6.52515343] Tmp Energy: -5.7848384248 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.8709069091826698, 5.372989835943175] Optimization terminated successfully. Current function value: -5.784838 Iterations: 78 Function evaluations: 164 Tmp Lattice Constants: [3.79375484 6.5251536 ] Tmp Energy: -5.7848384248 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.8709069091826698, 5.689048061586891] Optimization terminated successfully. Current function value: -5.784838 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [3.79375481 6.5251536 ] Tmp Energy: -5.7848384248 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.8709069091826698, 6.005106287230607] Optimization terminated successfully. Current function value: -5.784838 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [3.79375486 6.52515351] Tmp Energy: -5.7848384248 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.8709069091826698, 6.321164512874323] Optimization terminated successfully. Current function value: -5.784838 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [3.79375483 6.52515353] Tmp Energy: -5.7848384248 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.8709069091826698, 6.637222738518039] Optimization terminated successfully. Current function value: -5.784838 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [3.79375484 6.52515359] Tmp Energy: -5.7848384248 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.8709069091826698, 6.953280964161756] Optimization terminated successfully. Current function value: -5.784838 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [3.79375484 6.52515359] Tmp Energy: -5.7848384248 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.8709069091826698, 7.269339189805471] Optimization terminated successfully. Current function value: -5.784838 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [3.79375481 6.5251535 ] Tmp Energy: -5.7848384248 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.8709069091826698, 7.585397415449187] Optimization terminated successfully. Current function value: -5.784838 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [3.79375484 6.52515363] Tmp Energy: -5.7848384248 -------- Lattice Constants: [3.79375484 6.52515359] Energy: -5.7848384248 Lattice Constants: 3.79375483932 6.52515359137 [ { "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" 3.793754839318061 "source-unit" "angstrom" } "c" { "source-value" 6.525153591367898 "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" 5.7848384247965 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "U" "U" ] } "a" { "source-value" 3.793754839318061 "source-unit" "angstrom" } "c" { "source-value" 6.525153591367898 "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" } } ]