Element = Lattice = Model = Element: C Lattice: hcp Model: Tersoff_LAMMPS_Albe_Nordlund_Averback_PtC__MO_500121566391_001 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: -4.358079 Iterations: 32 Function evaluations: 66 Tmp Lattice Constants: [1.87139504] Tmp Energy: -4.35807912463 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.358079 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [1.87139504] Tmp Energy: -4.35807912463 -------- 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: [1.8713950388133525, 2.4447802412099384] Optimization terminated successfully. Current function value: -4.962479 Iterations: 75 Function evaluations: 153 Tmp Lattice Constants: [2.12362148 2.46444269] Tmp Energy: -4.96247881882 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.8713950388133525, 2.5975790062855593] Optimization terminated successfully. Current function value: -4.962479 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [2.12362146 2.46444271] Tmp Energy: -4.96247881882 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.8713950388133525, 2.7503777713611806] Optimization terminated successfully. Current function value: -4.962479 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [2.12362146 2.46444272] Tmp Energy: -4.96247881882 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.8713950388133525, 2.9031765364368014] Optimization terminated successfully. Current function value: -4.962479 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [2.12362146 2.46444272] Tmp Energy: -4.96247881882 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.8713950388133525, 3.0559753015124227] Optimization terminated successfully. Current function value: -4.962479 Iterations: 79 Function evaluations: 163 Tmp Lattice Constants: [2.12362148 2.46444268] Tmp Energy: -4.96247881882 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.8713950388133525, 3.208774066588044] Optimization terminated successfully. Current function value: -4.962479 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [2.12362144 2.46444274] Tmp Energy: -4.96247881882 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.8713950388133525, 3.3615728316636653] Optimization terminated successfully. Current function value: -4.524438 Iterations: 97 Function evaluations: 219 Tmp Lattice Constants: [1.7698063 3.99906996] Tmp Energy: -4.52443763123 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.8713950388133525, 3.5143715967392857] Optimization terminated successfully. Current function value: -4.524438 Iterations: 91 Function evaluations: 220 Tmp Lattice Constants: [1.7698063 4.37852927] Tmp Energy: -4.52443763123 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.8713950388133525, 3.667170361814907] Optimization terminated successfully. Current function value: -4.524438 Iterations: 83 Function evaluations: 210 Tmp Lattice Constants: [1.7698063 4.00163469] Tmp Energy: -4.52443763123 -------- Lattice Constants: [2.12362146 2.46444271] Energy: -4.96247881882 Lattice Constants: 2.12362146382 2.46444271443 [ { "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" 2.123621463822232 "source-unit" "angstrom" } "c" { "source-value" 2.4644427144331287 "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" 4.962478818820956 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "C" "C" ] } "a" { "source-value" 2.123621463822232 "source-unit" "angstrom" } "c" { "source-value" 2.4644427144331287 "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" } } ]