Element = Lattice = Model = Element: C Lattice: hcp Model: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_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: -6.200693 Iterations: 31 Function evaluations: 69 Tmp Lattice Constants: [2.06056995] Tmp Energy: -6.20069292826793 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.200693 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [2.06056997] Tmp Energy: -6.200692928267961 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.200693 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.06057006] Tmp Energy: -6.200692928267896 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.200693 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [2.06057005] Tmp Energy: -6.200692928267802 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.200693 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.06056994] Tmp Energy: -6.200692928267915 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.0605699740350243, 2.6919173416990887] Optimization terminated successfully. Current function value: -6.201183 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.06881075 3.33828488] Tmp Energy: -6.201182810404151 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.0605699740350243, 2.8601621755552817] Optimization terminated successfully. Current function value: -6.201183 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.06881075 3.33828489] Tmp Energy: -6.201182810404152 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.0605699740350243, 3.028407009411475] Optimization terminated successfully. Current function value: -6.201183 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.06881075 3.3382849 ] Tmp Energy: -6.201182810404152 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.0605699740350243, 3.196651843267668] Optimization terminated successfully. Current function value: -6.201183 Iterations: 65 Function evaluations: 143 Tmp Lattice Constants: [2.06881075 3.33828486] Tmp Energy: -6.201182810404153 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.0605699740350243, 3.364896677123861] Optimization terminated successfully. Current function value: -6.201183 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.06881075 3.33828487] Tmp Energy: -6.201182810404152 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.0605699740350243, 3.533141510980054] Optimization terminated successfully. Current function value: -6.201183 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [2.06881076 3.33828487] Tmp Energy: -6.201182810404152 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.0605699740350243, 3.7013863448362474] Optimization terminated successfully. Current function value: -6.201183 Iterations: 71 Function evaluations: 158 Tmp Lattice Constants: [2.06881074 3.33828489] Tmp Energy: -6.201182810404152 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.0605699740350243, 3.8696311786924396] Optimization terminated successfully. Current function value: -6.201183 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.06881075 3.33828491] Tmp Energy: -6.201182810404152 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.0605699740350243, 4.037876012548633] Optimization terminated successfully. Current function value: -6.201183 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.06881076 3.33828488] Tmp Energy: -6.201182810404152 -------- Lattice Constants: [2.06881075 3.33828486] Energy: -6.201182810404153 Lattice Constants: 2.068810749048268 3.338284864848299 [ { "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" 2.068810749048268 "source-unit" "angstrom" } "c" { "source-value" 3.338284864848299 "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" 6.201182810404153 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "C" "C" ] } "a" { "source-value" 2.068810749048268 "source-unit" "angstrom" } "c" { "source-value" 3.338284864848299 "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" } } ]