SrVO3ΒΆ

Source directory: examples/SrVO3_vasp

This example is a non-charge-self-consistent SrVO\(_3\) DFT+DMFT setup using VASP and a V-\(d\) \(+\) O-\(p\) Wannier subspace.

Included files,

  • input.toml

  • para_com.dat

  • INCAR

  • KPOINTS

  • POSCAR

See VASP for general VASP setup requirements, including POTCAR, MPI launcher, and executable setup.

Key settings in input.toml:

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

  • Nit = 2, a short DMFT loop intended as an example starting point.

  • n_tot = 19, for the SrVO\(_3\) V-\(d\) and O-\(p\) Wannier subspace.

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

  • U = [5.0] and J = [1.0].

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

Run from a copied and edited example directory,

DMFT.py dmft --dft vasp -v

Inspect DMFT/INFO_ITER for convergence. After the DMFT run completes, run post-processing from inside DMFT,

postDMFT.py ac --average 2
postDMFT.py dos
postDMFT.py bands --plot-plain --omega-points 1000 --band-k-points 1000 --normalize