SrVO3ΒΆ

Source directory: examples/SrVO3_qe

This example uses Quantum Espresso input files for SrVO\(_3\) with a V-\(d\) \(+\) O-\(p\) Wannier subspace.

Included files,

  • input.toml

  • para_com.dat

  • SrVO3.scf.in

  • SrVO3.nscf.in

  • SrVO3.pw2wannier90.in

See Quantum Espresso for general Quantum Espresso setup requirements, including pseudopotentials, site-specific QE paths, MPI launcher, and executable setup.

Key settings in input.toml,

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

  • Nit = 5, a short DMFT loop.

  • n_tot = 19, for the SrVO\(_3\) 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.

Run from a copied and edited example directory,

DMFT.py dmft --dft qe --structure-name SrVO3 -v

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

Once converged, run post-processing from inside DMFT,

postDMFT.py ac --average 5
postDMFT.py dos
postDMFT.py bands --plot-plain --omega-points 1000 --band-k-points 1000 --normalize