Element = Lattice = Model = Element: Cs 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: -3.215966 Iterations: 41 Function evaluations: 87 Tmp Lattice Constants: [4.81889292] Tmp Energy: -3.21596551173 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.215966 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [4.81889287] Tmp Energy: -3.21596551173 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.215966 Iterations: 40 Function evaluations: 88 Tmp Lattice Constants: [4.81889298] Tmp Energy: -3.21596551173 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.215966 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [4.81889293] Tmp Energy: -3.21596551173 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.215966 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [4.81889295] Tmp Energy: -3.21596551173 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.818892946024429, 6.295375382857094] Optimization terminated successfully. Current function value: -3.267435 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [4.72284629 8.12316531] Tmp Energy: -3.2674349273 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.818892946024429, 6.688836344285662] Optimization terminated successfully. Current function value: -3.267435 Iterations: 81 Function evaluations: 166 Tmp Lattice Constants: [4.72284627 8.12316526] Tmp Energy: -3.2674349273 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.818892946024429, 7.08229730571423] Optimization terminated successfully. Current function value: -3.267435 Iterations: 72 Function evaluations: 158 Tmp Lattice Constants: [4.72284628 8.12316522] Tmp Energy: -3.2674349273 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.818892946024429, 7.4757582671427985] Optimization terminated successfully. Current function value: -3.267435 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [4.72284626 8.1231653 ] Tmp Energy: -3.2674349273 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.818892946024429, 7.869219228571367] Optimization terminated successfully. Current function value: -3.267435 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [4.72284628 8.12316522] Tmp Energy: -3.2674349273 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.818892946024429, 8.262680189999935] Optimization terminated successfully. Current function value: -3.267435 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [4.72284626 8.12316526] Tmp Energy: -3.2674349273 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.818892946024429, 8.656141151428505] Optimization terminated successfully. Current function value: -3.267435 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [4.72284627 8.12316526] Tmp Energy: -3.2674349273 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.818892946024429, 9.049602112857071] Optimization terminated successfully. Current function value: -3.267435 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [4.72284626 8.12316525] Tmp Energy: -3.2674349273 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.818892946024429, 9.443063074285641] Optimization terminated successfully. Current function value: -3.267435 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [4.72284632 8.12316521] Tmp Energy: -3.2674349273 -------- Lattice Constants: [4.72284626 8.12316526] Energy: -3.2674349273 Lattice Constants: 4.72284626056 8.12316526134 [ { "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" [ "Cs" "Cs" ] } "a" { "source-value" 4.722846260564661 "source-unit" "angstrom" } "c" { "source-value" 8.123165261336116 "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" 3.267434927296369 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cs" "Cs" ] } "a" { "source-value" 4.722846260564661 "source-unit" "angstrom" } "c" { "source-value" 8.123165261336116 "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" } } ]