SrVO3 With VASPΒΆ

Source directory: examples/SrVO3_vasp

This example is a non-charge-self-consistent SrVO3 DFT+DMFT setup using VASP and a V d plus O p Wannier subspace.

Included files:

  • input.toml

  • para_com.dat

  • DFT_mu.out

  • INCAR

  • KPOINTS

  • POSCAR

Files you must provide or edit:

  • POTCAR, because VASP pseudopotentials are not distributed with the repository.

  • path_bin in input.toml.

  • para_com.dat for your MPI launcher.

  • VASP executable setup 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 = 2, a short DMFT loop intended as an example starting point.

  • n_tot = 19, for the SrVO3 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 -dft vasp -dmft

Inspect DMFT/INFO_ITER for convergence and DMFT/G_loc.out, DMFT/sig.inp.*, and impurity directories for the DMFT outputs. After the DMFT run completes, run post-processing from inside DMFT:

postDMFT.py ac -siglistindx 2
postDMFT.py dos -show