Geometry = GenFormat { <<< "init.gen" } # Socket controlled DFTB+ Driver = Socket{ File ="ch3so3-piglet-1-6dftb" # File name MaxSteps = -1 # keep running until i-PI terminates the run } # DFTB+ model choices Hamiltonian = DFTB { HCorrection = H5 {} Dispersion = DftD3 { Damping = ZeroDamping { sr6 = 1.25 alpha6 = 29.61 } s6 = 1.0 s8 = 0.49 HHRepulsion = Yes } HubbardDerivs = { H = -0.1857 O = -0.1575 C = -0.1492 S = -0.11 } MaxAngularMomentum = { H = "s" O = "p" C = "p" S = "d" } Filling = Fermi{ Temperature [K] = 300 } KPointsAndWeights = { 0.0 0.0 0.0 1.0 } SCC = Yes SlaterKosterFiles = Type2FileNames{ Prefix = /path/to/dftb-param/3ob-3-1/ Separator = "-" Suffix = ".skf" } ThirdOrderFull = Yes } Options { # Minimize output during run WriteResultsTag = No WriteDetailedOut = No } Analysis = { # Minimize analysis within DFTB+ WriteBandOut = No MullikenAnalysis = No } ParserOptions = { # For forward compatibility, specifiy the DFTB+ input version ParserVersion = 4 }