InitialIonicTemperature
Section: DFTBPlusInterface
Type: float
Default: 0.0
If this variable is present, the ions will have initial velocities
velocities to the atoms following a Boltzmann distribution with
this temperature (in Kelvin). Used only if TDDynamics = Ehrenfest
and MoveIons = yes.
MaxAngularMomentum
Section: DFTBPlusInterface
Type: block
Specifies the highest angular momentum for each atom type. All orbitals up
to that angular momentum will be included in the calculation.
Possible values for the angular momenta are s, p, d, f.
These are examples:
%MaxAngularMomentum
'O' | 'p'
'H' | 's'
%
SccTolerance
Section: DFTBPlusInterface
Type: float
Self-consistent-charges convergence tolerance. Once this
tolerance has been achieved the SCC cycle will stop.