Valid keywords

Keyword	Description	Type	Default
task	Task to perform	str	singlepoint (must be singlepoint/convergence/wannierize/environ_dscf/ui/dft_bands/dft_eps/trajectory/convergence_ml)
functional	orbital-density-dependent-functional/density-functional to use	str	ki (must be ki/kipz/pkipz/dft/all)
base_functional	base functional to use	str	pbe (must be lda/pbe/pbesol)
calculate_alpha	whether or not to calculate the screening parameters ab-initio	bool	True
pseudo_library	the pseudopotential library to use (valid options depend on the value of base_functional)	str
pseudo_directory	the folder containing the pseudopotentials to use (mutually exclusive with "pseudo_library")	Path
method	the method to calculate the screening parameters: either with ΔSCF or DFPT	str	dscf (must be dscf/dfpt)
init_orbitals	which orbitals to use as an initial guess for the variational orbitals	str	pz (must be pz/kohn-sham/mlwfs/projwfs)
init_empty_orbitals	which orbitals to use as an initial guess for the empty variational orbitals (defaults to the same value as "init_orbitals")	str	same (must be same/pz/kohn-sham/mlwfs/projwfs)
frozen_orbitals	if True, freeze the variational orbitals for the duration of the calculation once they've been initialized	bool
calculate_bands	whether or not to calculate the band structure of the system (if relevant)	bool
spin_polarized	if True, the system will be allowed to break spin symmetry i.e. n^{up}(r) != n^{down}(r)	bool	False
fix_spin_contamination	if True, steps will be taken to try and avoid spin contamination. This is only sensible when performing a non-spin-polarized calculation, and is turned on by default for such calculations	bool
npool	Number of pools for parallelizing over kpoints (should be commensurate with the k-point grid)	int
gb_correction	if True, apply the Gygi-Baldereschi scheme to deal with the q->0 divergence of the Coulomb interation for periodic systems	bool
mp_correction	if True, apply the Makov-Payne correction for charged periodic systems	bool
mt_correction	if True, apply the Martyna-Tuckerman correction for charged aperiodic systems	bool
eps_inf	dielectric constant of the system used by the Gygi-Baldereschi and Makov-Payne corrections; either provide an explicit value or set to "auto" to calculate it ab initio	float/str
alpha_numsteps	maximum number of self-consistency steps for calculating alpha	int	1
alpha_conv_thr	convergence threshold for |Delta E_i - epsilon_i|; if below this threshold, the corresponding alpha value is not updated	float/str	0.001
alpha_guess	starting guess for alpha (overridden if alpha_from_file is true)	float/list	0.6
alpha_mixing	mixing parameter for updating alpha	float	1.0
alpha_from_file	if True, uses the file_alpharef.txt from the base directory as a starting guess	bool	False
from_scratch	if True, will delete any preexisting workflow and start again; if False, will resume a workflow from where it was last up to	bool	True
keep_tmpdirs	If False, delete all of the temporary directories at the end of the calculation	bool	True
orbital_groups	a list of integers the same length as the total number of bands, denoting which bands to assign the same screening parameter to	list
orbital_groups_self_hartree_tol	when calculating alpha parameters, the code will group orbitals together only if their self-Hartree energy is within this threshold	float
orbital_groups_spread_tol	when calculating alpha parameters, the code will group orbitals together only if their spread is within this threshold	float
converge	If True, repeat the workflow increasing the convergence_parameters until the convergence_observable converges within the convergence_threshold	bool	False
dfpt_coarse_grid	The coarse k-point grid on which to perform the DFPT calculations	list
eps_cavity	a list of epsilon_infinity values for the cavity in dscf calculations	list	[1, 2, 4, 6, 8, 10, 12, 14, 16, 18, 20]