SIESTAΒΆ

The SIESTA examples use the SIESTA/Wannier90 interface to generate the Wannier files needed by DMFTwDFT.

General SIESTA setup requirements:

  • Include input.toml, para_com.dat, and optionally para_com_dft.dat.

  • Provide the SIESTA input file <seed>.fdf and pseudopotential files such as .psf.

  • Ensure the SIESTA executable is available in your environment or DMFTwDFT bin directory.

The SIESTA .fdf file must request the Wannier90 files that DMFTwDFT needs:

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

Adjust Siesta2Wannier90.NumberOfBands for the material and energy window. It should include the localized orbitals that will be treated as correlated and hybridized states needed to describe the low-energy Wannier subspace.

Run a SIESTA-backed DMFT calculation with,

DMFT.py dmft --dft siesta --structure-name <seed>

DMFTwDFT generates the Wannier90 input unless --no-win is supplied, runs Wannier90 preprocessing to create <seed>.nnkp, runs SIESTA, then runs Wannier90 and the DMFT loop.

The --lowdin flag is available for the SIESTA Lowdin workflow,

DMFT.py dmft --dft siesta --structure-name <seed> --lowdin

Note

Full charge-self-consistent SIESTA DMFT workflows are still under development.

A list of SIESTA examples is provided below.