Element = Lattice = Model = Element: Th 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: -19.261127 Iterations: 39 Function evaluations: 81 Tmp Lattice Constants: [4.00698392] Tmp Energy: -19.261126525233088 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -19.261127 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [4.0069839] Tmp Energy: -19.26112652523302 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -19.261127 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [4.00698392] Tmp Energy: -19.261126525232996 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -19.261127 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [4.00698392] Tmp Energy: -19.26112652523296 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -19.261127 Iterations: 37 Function evaluations: 82 Tmp Lattice Constants: [4.00698393] Tmp Energy: -19.26112652523299 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.006983923912053, 5.234701877930488] Optimization terminated successfully. Current function value: -19.261127 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [4.00695724 6.54346443] Tmp Energy: -19.261126558413448 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.006983923912053, 5.5618707453011424] Optimization terminated successfully. Current function value: -19.261127 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [4.00695723 6.54346438] Tmp Energy: -19.26112655841343 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.006983923912053, 5.889039612671799] Optimization terminated successfully. Current function value: -19.261127 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [4.0069573 6.54346429] Tmp Energy: -19.261126558413498 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.006983923912053, 6.216208480042454] Optimization terminated successfully. Current function value: -19.261127 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [4.00695727 6.5434643 ] Tmp Energy: -19.261126558413515 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.006983923912053, 6.543377347413109] Optimization terminated successfully. Current function value: -19.261127 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [4.00695731 6.54346434] Tmp Energy: -19.261126558413455 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.006983923912053, 6.870546214783765] Optimization terminated successfully. Current function value: -19.261127 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [4.00695724 6.54346436] Tmp Energy: -19.261126558413512 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.006983923912053, 7.197715082154421] Optimization terminated successfully. Current function value: -19.261127 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [4.00695727 6.54346433] Tmp Energy: -19.261126558413476 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.006983923912053, 7.524883949525075] Optimization terminated successfully. Current function value: -19.261127 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [4.00695729 6.5434643 ] Tmp Energy: -19.261126558413512 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.006983923912053, 7.852052816895731] Optimization terminated successfully. Current function value: -19.261127 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [4.00695727 6.54346443] Tmp Energy: -19.261126558413462 -------- Lattice Constants: [4.00695727 6.5434643 ] Energy: -19.261126558413515 Lattice Constants: 4.006957270130369 6.5434643004527775 [ { "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" [ "Th" "Th" ] } "a" { "source-value" 4.006957270130369 "source-unit" "angstrom" } "c" { "source-value" 6.5434643004527775 "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" 19.261126558413515 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Th" "Th" ] } "a" { "source-value" 4.006957270130369 "source-unit" "angstrom" } "c" { "source-value" 6.5434643004527775 "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" } } ]