DFTB Module

The dftb.nf module is an alias to the ASE module that provides the sp and md process. An example input file for both processes (input/dftb/xtb.py) is shown below:

from ase.calculators.dftb import Dftb

calc = Dftb(
    Hamiltonian_ = "xTB",
    Hamiltonian_Method = "GFN2-xTB",
    Hamiltonian_MaxAngularMomentum_='',
    Hamiltonian_MaxAngularMomentum_H='s',
    kpts=(1,1,1),
    Parallel_ = "",
    Parallel_UseOmpThreads = "Yes",
)

The label and aux files are redirected to 'dftb' and params.dftb_aux. See the ASE module documentation for more details.