Input data format: { } = optional, [ ] = it depends.

All quantities whose dimensions are not explicitly specified are in RYDBERG ATOMIC UNITS

BEWARE: TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE

Comment lines in namelists can be introduced by a "!", exactly as in fortran code. Comments lines in ``cards'' can be introduced by either a "!" or a "#" character in the first position of a line.

Structure of the input data: ===============================================================================

&LR_INPUT ... /

&LR_CONTROL ... /
This namelist is always needed !
'pwscf'
Sets the prefix for generated and read files. The files generated by the ground state pw.x run must have this same prefix.
'./'
The directory that contains the run critical files, which include the files generated by ground state pw.x run.
.false.
When set to .true., turbo_eels.x will attempt to restart from a previous interrupted calculation. (see restart_step variable). Beware, if set to .false. turbo_eels.x will OVERWRITE any previous runs.
itermax
The code writes restart files every restart_step iterations. Restart files are automatically written at the end of itermax Lanczos steps.
1
This integer variable controls the amount of information written to standard output.
'default'
Fine control of disk usage. Currently only 'reduced' is supported where no restart files are written, apart from the 'default' mode.
'TDDFT'
A string describing a level of theory:
Time-Dependent Local Density Approximation or Time-Dependent Generalized Gradient Approximation (depending on the XC functional)
Independent Particle Approximation (IPA)
Random Phase Approximation (RPA) with Crystal Local Field Effects (CLFE)
1.0, 1.0, 1.0
The values of the transferred momentum q = (q1, q2, q3) in Cartesian coordinates in units of 2pi/a, where "a" is the lattice parameter.
'lanczos'
Variable that controls which algorithm is used to compute EELS spectra.
corresponds to the Lanczos recursive algorithm
corresponds to the Sternheimer algorithm
500
When calculator = 'lanczos', itermax is the maximum number of Lanczos iterations that will be performed. When calculator = 'sternheimer', itermax is the maximum number of iterations in a SCF step for each frequency.
.true.
This variable is used only when calculator = 'lanczos'. When set to .true. the pseudo-Hermitian Lanczos algorithm is used. When set to .false. the non-Hermitian Lanczos biorthogonalization algorithm is used (which is two times slower).
alpha_mix(1)=0.7
This variable is used only when calculator = 'sternheimer'. Mixing parameter (for the i-th iteration) for updating the response SCF potential using the modified Broyden method: D.D. Johnson, PRB 38, 12807 (1988).
0.02
This variable is used only when calculator = 'sternheimer'. The broadening/damping term (in Rydberg units).
0
This variable is used only when calculator = 'sternheimer'. The unit system used for the output, for start, end, and increment input parameters. 0 = Rydbergs, 1 = Electron volts.
0.0
end, increment
This variable is used only when calculator = 'sternheimer'. start is the value of frequency starting from which the susceptibility and the loss function (-Im(1/eps)) will be computed. start is specified in units controlled by units.
2.5
start, increment
This variable is used only when calculator = 'sternheimer'. end is the value of frequency up to which the susceptibility and the loss function (-Im(1/eps)) will be computed. end is specified in units controlled by units.
0.001
start, end
This variable is used only when calculator = 'sternheimer'. increment is an incremental step used to define the mesh of frequencies between start and end. increment is specified in units controlled by units.
1.D-11
Threshold for the convergence of eigenvalues during the iterative diagonalization of the Hamiltonian in the non-self-consistent-field (NSCF) calculation at k and k+q points. Note, this quantity is NOT extensive.