Element = Lattice = Model = Element: C Lattice: hcp Model: Sim_LAMMPS_LCBOP_LosFasolino_2003_C__SM_469631949122_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) Warning: Maximum number of function evaluations has been exceeded. Tmp Lattice Constants: [1.8734499] Tmp Energy: -2.1027985565986476 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.016351 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [3.70259421] Tmp Energy: -0.01635082819967663 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.016351 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.70259421] Tmp Energy: -0.016350828199676634 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.016351 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.70259421] Tmp Energy: -0.016350828199676634 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.016351 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.70259421] Tmp Energy: -0.016350828199676634 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [1.873449897766113, 2.447464697704687] Optimization terminated successfully. Current function value: -2.102808 Iterations: 83 Function evaluations: 185 Tmp Lattice Constants: [1.87292421 3.06104285] Tmp Energy: -2.102808486746495 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.873449897766113, 2.6004312413112296] Optimization terminated successfully. Current function value: -2.102808 Iterations: 90 Function evaluations: 195 Tmp Lattice Constants: [1.87292322 3.06104836] Tmp Energy: -2.102808486833769 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.873449897766113, 2.7533977849177727] Optimization terminated successfully. Current function value: -2.102808 Iterations: 71 Function evaluations: 159 Tmp Lattice Constants: [1.87292361 3.06104987] Tmp Energy: -2.102808486818089 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.873449897766113, 2.9063643285243153] Optimization terminated successfully. Current function value: -2.102808 Iterations: 69 Function evaluations: 158 Tmp Lattice Constants: [1.87292332 3.06104835] Tmp Energy: -2.102808486834055 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.873449897766113, 3.0593308721308583] Optimization terminated successfully. Current function value: -2.102808 Iterations: 72 Function evaluations: 166 Tmp Lattice Constants: [1.87292264 3.06104952] Tmp Energy: -2.102808486823791 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.873449897766113, 3.2122974157374014] Optimization terminated successfully. Current function value: -2.102808 Iterations: 66 Function evaluations: 150 Tmp Lattice Constants: [1.87292322 3.06104974] Tmp Energy: -2.102808486827714 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.873449897766113, 3.3652639593439444] Optimization terminated successfully. Current function value: -2.102808 Iterations: 69 Function evaluations: 158 Tmp Lattice Constants: [1.87292322 3.06104601] Tmp Energy: -2.1028084868105386 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.873449897766113, 3.5182305029504866] Optimization terminated successfully. Current function value: -2.102808 Iterations: 72 Function evaluations: 167 Tmp Lattice Constants: [1.87292325 3.06104839] Tmp Energy: -2.102808486833941 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.873449897766113, 3.6711970465570296] Optimization terminated successfully. Current function value: -2.103401 Iterations: 103 Function evaluations: 217 Tmp Lattice Constants: [1.82695547 6.68917295] Tmp Energy: -2.103401123423089 -------- Lattice Constants: [1.82695547 6.68917295] Energy: -2.103401123423089 Lattice Constants: 1.826955470448862 6.689172951133417 [ { "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" 1.826955470448862 "source-unit" "angstrom" } "c" { "source-value" 6.689172951133417 "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" 2.103401123423089 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "C" "C" ] } "a" { "source-value" 1.826955470448862 "source-unit" "angstrom" } "c" { "source-value" 6.689172951133417 "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" } } ]