Element = Lattice = Model = Element: C Lattice: hcp Model: Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_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: -2.890264 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [1.93680471] Tmp Energy: -2.8902644320411577 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.890264 Iterations: 36 Function evaluations: 74 Tmp Lattice Constants: [1.93680471] Tmp Energy: -2.890264432041157 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [2.5] Tmp Energy: 0.0 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [2.75] Tmp Energy: 0.0 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [3.] Tmp Energy: 0.0 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [1.93680470623076, 2.530231072899431] Optimization terminated successfully. Current function value: -4.079158 Iterations: 77 Function evaluations: 155 Tmp Lattice Constants: [2.48854977 2.14709673] Tmp Energy: -4.079157754575449 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.93680470623076, 2.6883705149556456] Optimization terminated successfully. Current function value: -4.079158 Iterations: 77 Function evaluations: 158 Tmp Lattice Constants: [2.48854977 2.14709673] Tmp Energy: -4.0791577545754585 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.93680470623076, 2.84650995701186] Optimization terminated successfully. Current function value: -4.079158 Iterations: 80 Function evaluations: 167 Tmp Lattice Constants: [2.48854979 2.14709673] Tmp Energy: -4.079157754575443 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.93680470623076, 3.0046493990680743] Optimization terminated successfully. Current function value: -4.079158 Iterations: 78 Function evaluations: 168 Tmp Lattice Constants: [2.48854977 2.14709672] Tmp Energy: -4.079157754575454 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.93680470623076, 3.162788841124289] Optimization terminated successfully. Current function value: -2.890265 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [1.93663685 3.16333747] Tmp Energy: -2.8902645946514043 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.93680470623076, 3.3209282831805034] Optimization terminated successfully. Current function value: -4.079158 Iterations: 84 Function evaluations: 173 Tmp Lattice Constants: [2.48854974 2.14709673] Tmp Energy: -4.079157754575449 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.93680470623076, 3.479067725236718] Optimization terminated successfully. Current function value: -2.873795 Iterations: 88 Function evaluations: 209 Tmp Lattice Constants: [1.85702188 4.14322629] Tmp Energy: -2.8737951288758854 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.93680470623076, 3.637207167292932] Optimization terminated successfully. Current function value: -2.873795 Iterations: 97 Function evaluations: 226 Tmp Lattice Constants: [1.85702188 3.98490454] Tmp Energy: -2.8737951288758854 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.93680470623076, 3.7953466093491466] Optimization terminated successfully. Current function value: -2.873795 Iterations: 84 Function evaluations: 198 Tmp Lattice Constants: [1.85702188 3.90601594] Tmp Energy: -2.873795128875886 -------- Lattice Constants: [2.48854977 2.14709673] Energy: -4.0791577545754585 Lattice Constants: 2.4885497739290336 2.147096725882329 [ { "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" [ "C" "C" ] } "a" { "source-value" 2.4885497739290336 "source-unit" "angstrom" } "c" { "source-value" 2.147096725882329 "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" 4.0791577545754585 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "C" "C" ] } "a" { "source-value" 2.4885497739290336 "source-unit" "angstrom" } "c" { "source-value" 2.147096725882329 "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" } } ]