Element = Lattice = Model = Element: C Lattice: hcp Model: Sim_LAMMPS_EDIP_JiangMorganSzlufarska_2012_SiC__SM_435704953434_000 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: -1.510805 Iterations: 31 Function evaluations: 64 Tmp Lattice Constants: [2.05438327] Tmp Energy: -1.510805095134105 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.510805 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.05438328] Tmp Energy: -1.5108050951341057 -------- 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: [2.0543832763214596, 2.6838350736505148] Optimization terminated successfully. Current function value: -3.640082 Iterations: 77 Function evaluations: 158 Tmp Lattice Constants: [2.37497562 2.18633418] Tmp Energy: -3.640081650906815 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.0543832763214596, 2.8515747657536714] Optimization terminated successfully. Current function value: -3.640082 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.37497562 2.18633418] Tmp Energy: -3.6400816509068155 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.0543832763214596, 3.019314457856829] Optimization terminated successfully. Current function value: -3.640082 Iterations: 79 Function evaluations: 164 Tmp Lattice Constants: [2.37497563 2.18633418] Tmp Energy: -3.6400816509068146 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.0543832763214596, 3.187054149959986] Optimization terminated successfully. Current function value: -3.640082 Iterations: 82 Function evaluations: 169 Tmp Lattice Constants: [2.37497562 2.18633418] Tmp Energy: -3.640081650906814 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.0543832763214596, 3.354793842063143] Optimization terminated successfully. Current function value: -3.351829 Iterations: 84 Function evaluations: 190 Tmp Lattice Constants: [1.82821146 3.87004195] Tmp Energy: -3.351829206660043 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.0543832763214596, 3.5225335341663] Optimization terminated successfully. Current function value: -3.351829 Iterations: 79 Function evaluations: 181 Tmp Lattice Constants: [1.82821147 4.00567759] Tmp Energy: -3.351829206660045 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.0543832763214596, 3.6902732262694578] Optimization terminated successfully. Current function value: -3.351829 Iterations: 82 Function evaluations: 197 Tmp Lattice Constants: [1.82821146 3.95103148] Tmp Energy: -3.3518292066600455 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.0543832763214596, 3.8580129183726144] Optimization terminated successfully. Current function value: -3.351829 Iterations: 88 Function evaluations: 220 Tmp Lattice Constants: [1.82821146 4.51043631] Tmp Energy: -3.351829206660045 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.0543832763214596, 4.025752610475772] Optimization terminated successfully. Current function value: -3.351829 Iterations: 84 Function evaluations: 217 Tmp Lattice Constants: [1.82821146 3.94541724] Tmp Energy: -3.3518292066600446 -------- Lattice Constants: [2.37497562 2.18633418] Energy: -3.6400816509068155 Lattice Constants: 2.3749756242035183 2.1863341835393557 [ { "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" 2.3749756242035183 "source-unit" "angstrom" } "c" { "source-value" 2.1863341835393557 "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" 3.6400816509068155 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "C" "C" ] } "a" { "source-value" 2.3749756242035183 "source-unit" "angstrom" } "c" { "source-value" 2.1863341835393557 "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" } } ]