[dft]: DFT related inputs

List of parameters for the DFT calculation in charge-self-consistent calculations. The parameters are ignored in one-shot calculations.

dft_code

type = string

choose the DFT code interface, for now Quantum Espresso and Vasp are available. Possible values:

• ‘vasp’

• ‘qe’

dft_exec

type = string or table; default = ‘vasp_std’

command for the DFT executable. For VASP this is a simple string. For QE this can be a string (path to QE executables) or a TOML table [dft.dft_exec] with per-executable overrides. Available keys:

• path — base path prepended to all executables (default: ‘’)

• pw — pw.x command (default: ‘pw.x -nk {number_cores}’)

• pw2wan — pw2wannier90.x command (default: ‘pw2wannier90.x -nk 1 -pd .true.’)

• bands — bands.x command (default: ‘bands.x -nk {number_cores}’)

• proj — projwfc.x command (default: ‘projwfc.x -nk {number_cores}’)

• win_pp — wannier90.x preprocessing command (default: ‘wannier90.x -pp’)

• win — wannier90.x command (default: ‘wannier90.x’)

Use {number_cores} as a placeholder in commands, it will be replaced with the value of n_cores. Environment variables can be used the same way, e.g. {HOME} or {SLURM_NTASKS}, and are expanded at run time.

mpi_env

type = string; default ‘

selection for mpi env for DFT / VASP in default this will only call VASP as mpirun -np n_cores_dft dft_exec Possible values:

• ‘default’

• ‘openmpi’

• ‘openmpi-intra’

• ‘mpich’

mpi_exe

type = string; default = ‘mpirun’

command for the MPI executable

n_cores

type = int, None

number of cores for the DFT code (VASP). Mandatory for charge-self-consistent calculations

n_iter

type = int; default = 4

only needed for VASP. Number of DFT iterations to feed the DMFT charge density into DFT, which generally takes multiple Davidson steps. For every DFT iterations, the charge-density correction is recalculated using newly generated projectors and hoppings from the previous DFT run

n_iter_first

type = int; default = dft.n_iter

number of DFT iterations in the first charge correction because this first charge correction usually changes the DFT wave functions the most.

plo_cfg

type = str; default = ‘plo.cfg’

config file for PLOs for the converter

projector_type

type = string; default = ‘w90’

plo: uses VASP’s PLO formalism, requires LOCPROJ in the INCAR w90: uses Wannier90 (for VASP and QuantumEspresso)

store_eigenvals

type = bool; default = False

stores the dft eigenvals from LOCPROJ (projector_type=plo) or wannier90.eig (projector_type=w90) file in h5 archive

w90_exec

type = string; default =’wannier90.x’

the command to start a single-core wannier run

w90_tolerance

type = float; default = 1e-6

threshold for mapping of shells and checks of the Hamiltonian