SrVO3 With Quantum EspressoΒΆ

Source directory: examples/SrVO3_qe

This example uses Quantum Espresso input files for SrVO3 with a V d plus O p Wannier subspace.

Included files:

  • input.toml

  • para_com.dat

  • SrVO3.scf.in

  • SrVO3.nscf.in

  • SrVO3.pw2wannier90.in

Files you must provide or edit:

  • Quantum Espresso pseudopotentials referenced by pseudo_dir and ATOMIC_SPECIES.

  • pseudo_dir, outdir, and other site-specific QE paths in the .in files.

  • path_bin in input.toml.

  • para_com.dat for your MPI launcher.

  • QE executables and Wannier90 executables in your environment or DMFTwDFT bin directory.

Key settings in input.toml:

  • Niter = 1, so this is a non-charge-self-consistent DMFT run.

  • Nit = 30, a longer DMFT loop than the short VASP/SIESTA SrVO3 examples.

  • n_tot = 19, for the SrVO3 V d and O p Wannier subspace.

  • cor_at = [["V1"]], with V d orbitals treated as correlated.

  • ewin = [-8, 6], relative to the DFT Fermi level.

  • Optional num_bands_win and exclude_bands are present as commented examples.

Run from a copied and edited example directory:

DMFT.py -dft qe -structurename SrVO3 -dmft

DMFTwDFT uses the SrVO3 seed to identify QE and Wannier90 files such as SrVO3.scf.in, SrVO3.nscf.in, and SrVO3.pw2wannier90.in.