Element = Lattice = Model = Element: C Lattice: hcp Model: Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_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: -2.984294 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [1.92869627] Tmp Energy: -2.984294389903474 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [2.25] Tmp Energy: 0.0 -------- 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: [1.9286962661892173, 2.519638251186508] Optimization terminated successfully. Current function value: -4.461560 Iterations: 80 Function evaluations: 164 Tmp Lattice Constants: [2.53955357 2.09830981] Tmp Energy: -4.461560334248134 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.9286962661892173, 2.6771156418856643] Optimization terminated successfully. Current function value: -4.461560 Iterations: 77 Function evaluations: 160 Tmp Lattice Constants: [2.53955359 2.09830982] Tmp Energy: -4.461560334248133 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.9286962661892173, 2.8345930325848214] Optimization terminated successfully. Current function value: -4.461560 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [2.53955359 2.0983098 ] Tmp Energy: -4.461560334248132 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.9286962661892173, 2.992070423283978] Optimization terminated successfully. Current function value: -4.461560 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.53955359 2.09830981] Tmp Energy: -4.461560334248128 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.9286962661892173, 3.1495478139831348] Optimization terminated successfully. Current function value: -3.063552 Iterations: 88 Function evaluations: 198 Tmp Lattice Constants: [1.84750904 3.63719304] Tmp Energy: -3.0635521046968375 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.9286962661892173, 3.3070252046822914] Optimization terminated successfully. Current function value: -3.063552 Iterations: 93 Function evaluations: 211 Tmp Lattice Constants: [1.84750905 3.69439529] Tmp Energy: -3.0635521046968375 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.9286962661892173, 3.4645025953814486] Optimization terminated successfully. Current function value: -3.063552 Iterations: 83 Function evaluations: 189 Tmp Lattice Constants: [1.84750905 3.64570842] Tmp Energy: -3.063552104696837 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.9286962661892173, 3.621979986080605] Optimization terminated successfully. Current function value: -3.063552 Iterations: 96 Function evaluations: 223 Tmp Lattice Constants: [1.84750904 3.87929004] Tmp Energy: -3.063552104696838 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.9286962661892173, 3.7794573767797615] Optimization terminated successfully. Current function value: -3.063552 Iterations: 87 Function evaluations: 211 Tmp Lattice Constants: [1.84750904 4.31858759] Tmp Energy: -3.063552104696837 -------- Lattice Constants: [2.53955357 2.09830981] Energy: -4.461560334248134 Lattice Constants: 2.5395535685862347 2.0983098126018387 [ { "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" 2.5395535685862347 "source-unit" "angstrom" } "c" { "source-value" 2.0983098126018387 "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" 4.461560334248134 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "C" "C" ] } "a" { "source-value" 2.5395535685862347 "source-unit" "angstrom" } "c" { "source-value" 2.0983098126018387 "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" } } ]