Geometry = GenFormat { 64 S C 1 1 7.099007 7.117657 7.119139 2 1 0.858709 0.867233 0.882294 3 1 1.772527 1.811776 7.120239 4 1 2.702145 2.681271 0.901362 5 1 0.017539 1.794455 1.788454 6 1 0.885593 2.694118 2.707994 7 1 1.795055 7.120787 1.777896 8 1 2.642849 0.868278 2.670699 9 1 0.016060 0.017156 3.568644 10 1 0.891891 0.896406 4.439286 11 1 1.766086 1.764402 3.550134 12 1 2.677349 2.648926 4.427174 13 1 0.010133 1.771283 5.342173 14 1 0.858153 2.653565 6.241596 15 1 1.804087 0.020636 5.353268 16 1 2.689680 0.907188 6.224575 17 1 0.017845 3.577563 7.113016 18 1 0.910027 4.459286 0.910286 19 1 1.766394 5.376046 0.015526 20 1 2.683727 6.220728 0.898553 21 1 0.003357 5.363423 1.774139 22 1 0.856735 6.238324 2.660213 23 1 1.761079 3.549776 1.797054 24 1 2.667227 4.463441 2.646074 25 1 7.132499 3.551558 3.599764 26 1 0.920387 4.482191 4.479257 27 1 1.772194 5.337132 3.555569 28 1 2.675010 6.251629 4.483124 29 1 0.005702 5.371095 5.351147 30 1 0.880807 6.249819 6.264231 31 1 1.793177 3.592396 5.369939 32 1 2.653179 4.463595 6.274044 33 1 3.557243 7.118913 0.026006 34 1 4.458971 0.889331 0.904950 35 1 5.367903 1.759757 7.104941 36 1 6.271565 2.658454 0.890168 37 1 3.591915 1.768681 1.793880 38 1 4.435612 2.662184 2.676722 39 1 5.371040 0.000196 1.783464 40 1 6.226453 0.886640 2.653384 41 1 3.583339 0.005449 3.600177 42 1 4.453692 0.909417 4.459713 43 1 5.314554 1.805409 3.584215 44 1 6.210181 2.642660 4.486206 45 1 3.545704 1.802745 5.365369 46 1 4.476660 2.701226 6.220451 47 1 5.332820 0.029557 5.347965 48 1 6.215725 0.915081 6.230289 49 1 3.536446 3.551469 7.106600 50 1 4.451181 4.426439 0.900180 51 1 5.368735 5.377996 7.109524 52 1 6.230666 6.220985 0.862175 53 1 3.596626 5.372822 1.797613 54 1 4.485613 6.221252 2.699652 55 1 5.364421 3.549838 1.796281 56 1 6.261739 4.459046 2.648152 57 1 3.588752 3.581054 3.581755 58 1 4.462342 4.467270 4.478800 59 1 5.355202 5.318323 3.556531 60 1 6.268570 6.259831 4.465795 61 1 3.588636 5.354278 5.362327 62 1 4.475747 6.263866 6.227803 63 1 5.331158 3.554349 5.318368 64 1 6.254581 4.436344 6.209681 0.0 0.0 0.0 7.13400000000000 0 0 0 7.13400000000000 0 0 0 7.13400000000000 } Driver = {} Hamiltonian = DFTB { LAMMPS = Yes SCC = No MaxAngularMomentum = { C = "p" } Charge = 0.0 Eigensolver = Standard {} Filling = Fermi { Temperature [Kelvin] = 298.0 IndependentKFilling = No } SlaterKosterFiles = Type2FileNames { Prefix = "~/slako/mio-1-1/" Separator = "-" Suffix = ".skf" LowerCaseTypeName = No } KPointsAndWeights = { 0.0000000000000 0.0000000000000 0.0000000000000 1.00000000000000 } PolynomialRepulsive = {} OldRepulsiveSum = No OrbitalResolvedSCC = No OldSKInterpolation = No NoErep = No Dispersion = {} ThirdOrder = No ThirdOrderFull = No } Options = { CalculateForces = Yes WriteDetailedOut = No WriteBandOut = No RandomSeed = 12345 MullikenAnalysis = No WriteEigenvectors = No WriteAutotestTag = No WriteDetailedXML = No WriteResultsTag = No AtomResolvedEnergies = No WriteHS = No WriteRealHS = No MinimiseMemoryUsage = No ShowFoldedCoords = No } ParserOptions = { ParserVersion = 3 WriteHSDInput = Yes WriteXMLInput = No StopAfterParsing = No IgnoreUnprocessedNodes = No } Analysis = { ProjectStates = {} }