SrVO3 With SIESTAΒΆ

Source directory: examples/SrVO3_siesta

This example uses SIESTA for SrVO3 with a V d plus O p Wannier subspace.

Included files:

  • input.toml

  • para_com.dat

  • DFT_mu.out

  • SrVO3.fdf

  • Sr.psf

  • V.psf

  • O.psf

Files you must edit:

  • path_bin in input.toml.

  • para_com.dat for your MPI launcher.

  • SIESTA executable setup in your environment or DMFTwDFT bin directory.

The SIESTA input already requests the Wannier90 files needed by DMFTwDFT:

Siesta2Wannier90.WriteMmn       .true.
Siesta2Wannier90.WriteAmn       .true.
Siesta2Wannier90.WriteEig       .true.
Siesta2Wannier90.WriteUnk       .false.
Siesta2Wannier90.NumberOfBands 28

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.

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

Run from a copied and edited example directory:

DMFT.py -dft siesta -structurename SrVO3 -dmft

For the SIESTA Lowdin path, add -lowdin:

DMFT.py -dft siesta -structurename SrVO3 -lowdin -dmft

DMFTwDFT generates the Wannier90 input unless -nowin is supplied, runs Wannier90 preprocessing to produce SrVO3.nnkp, runs SIESTA, then runs Wannier90 and the DMFT loop.