Vibrational Modes
Name CalcInfrared
Section Linear Response::Vibrational Modes
Type logical
Default true
If set to true, infrared intensities (and Born charges) will be calculated
and written in vib_modes/infrared.
Name CalcNormalModeWfs
Section Linear Response::Vibrational Modes
Type logical
Default false
If set to true, the response wavefunctions for each normal mode will be calculated
and written in directory restart/vib_modes/phn_nm_wfs_XXXXX.
This part is time-consuming and not parallel, but not needed for most purposes.
Name Displacement
Section Linear Response::Vibrational Modes
Type float
Default 0.01 a.u.
When calculating phonon properties by finite differences (CalculationMode = vib_modes,
ResponseMethod = finite_differences),
Displacement controls how much the atoms are to be moved in order to calculate the
dynamical matrix.
Name SymmetrizeDynamicalMatrix
Section Linear Response::Vibrational Modes
Type logical
Default true
If set to true, all entries of the dynamical matrix will be calculated and then
the matrix will be symmetrized to enforce $D_{ij} = D_{ji}$. If set to false,
only the upper half of the matrix will be calculated.