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]