FLOQUET
Parameters controlling the calculation of the Floquet band structure and Quasi-energies of a system driven by a periodic monochromatic electric field with any arbitrary polarisation state. [Edit on GitHub]
Keywords
Keyword descriptions
AMPLITUDE
Type: real
Default: 0.00000000E+000 [Vm-1]
Usage: AMPLITUDE [Vm-1] 1.0E9
Description: Electric field amplitude of the monochromatic light. [Edit on GitHub]
BROADENING
Type: real
Default: 2.00000000E-002 [eV]
Usage: BROADENING 0.02
Description: Lorentzian broadening applied to the peaks of the Floquet spectral function. [Edit on GitHub]
ENERGY_STEP
Type: real
Default: 1.00000000E-002 [eV]
Usage: ENERGY_STEP 0.01
Description: Resolution of the energy E used to compute the spectral function within the energy window. [Edit on GitHub]
ENERGY_WINDOW
Type: real
Default: 1.00000000E+001 [eV]
Usage: ENERGY_WINDOW 5.0
Description: Half-width of the energy range, in eV, centred on the Fermi level, over which the Floquet spectral function is evaluated. [Edit on GitHub]
EPS_FLOQUET
Type: real
Default: 1.00000000E-010
Usage: EPS_FLOQUET 1.e-10
Description: Threshold on the error due to truncation of the Floquet Hamiltonian. Used to verify that MAX_FLOQUET_INDEX is large enough that truncation errors are small. If negative, the check is removed (not recommended). [Edit on GitHub]
FLOQUET_BS_FILE_NAME
Type: string
Default: FLOQUET_BANDSTRUCTURE
Value must be double-quoted if followed by inline comments.
Usage: FLOQUET_BS_FILE_NAME FLOQUET_BANDSTRUCTURE
Description: File name used for the Floquet m=0 (central-sector) band structure. [Edit on GitHub]
FLOQUET_DOS_FILE_NAME
Type: string
Default: FLOQUET_DOS
Value must be double-quoted if followed by inline comments.
Usage: FLOQUET_DOS_FILE_NAME FLOQUET_DOS
Description: File name used for the Floquet spectral function. [Edit on GitHub]
FREQUENCY
Type: real
Default: 1.00000000E+000 [eV]
Usage: FREQUENCY 1.5
Description: Frequency of the electric field for Floquet calculations expressed in terms of the energy of a photon in eV. [Edit on GitHub]
MAX_FLOQUET_INDEX
Type: integer
Default: 50
Usage: MAX_FLOQUET_INDEX 50
Description: Largest absolute Floquet index up to which Floquet Hamiltonian is truncated. Use a larger value to ensure convergence at higher computational cost and a smaller value for faster computation. EPS_FLOQUET checks to ensure that the error due to truncation is small. [Edit on GitHub]
MAX_NMO
Type: integer
Default: 0
Usage: MAX_NMO 20
Description: Maximum number of Kohn-Sham eigenstates closest to the valence band maximum used in the Floquet calculation. The Floquet Hamiltonian is built only from this band window, greatly reducing its size and the diagonalisation cost for large (e.g. moire) cells. 0 means use all bands. The window must be wide enough that the bands of interest do not couple significantly to the excluded bands; converge results by increasing MAX_NMO. [Edit on GitHub]
MEM_FILL_FRACTION
Type: real
Default: 8.00000000E-001
Usage: MEM_FILL_FRACTION 0.5
Description: Fraction of the computation memory that may be filled by Floquet Hamiltonian matrices. Reduce if process gets OOMP killed. [Edit on GitHub]
PHASE_OFFSETS
Type: real[3]
Default: 0.00000000E+000 0.00000000E+000 0.00000000E+000
Usage: PHASE_OFFSETS 0.5 0 0
Description: Phase offset of the electric field in the x, y, and z directions given in multiples of π. For linearly polarized light, use 0 0 0 and for left-circularly polarized light travelling in the +z direction use PHASE_OFFSET 0.0 0.5 0 [Edit on GitHub]
POLARISATION
Type: real[3]
Default: 0.00000000E+000 0.00000000E+000 1.00000000E+000
Usage: POLARISATION 0.0 0.0 1.0
Description: Polarisation vector of the input light. The amplitude in each direction is the product of the AMPLITUDE and the POLARISATION vector component. Eg. for light polarized in the x direction, use 1 0 0. For left-circularly polarized light travelling in the +z direction use 1 1 0 and set PHASE_OFFSET 0 0.5 0 for a +π/2 offset [Edit on GitHub]
QUASI_ENERGIES_FILE_NAME
Type: string
Default: QUASI_ENERGIES
Value must be double-quoted if followed by inline comments.
Usage: QUASI_ENERGIES_FILE_NAME QUASI_ENERGIES
Description: File name used for the Floquet quasi-energies. [Edit on GitHub]
TEMPERATURE
Type: real
Default: -1.00000000E+000
Usage: TEMPERATURE 300.0
Description: Electronic temperature (in K) of the wide-band fermion bath used to weight the Floquet DOS by Fermi-Dirac occupations, adding an occupied spectral-weight column f(E)*A(E) to the DOS file. If negative (default), that column is not written. [Edit on GitHub]