LaNiO3 With VASPΒΆ

Source directories:

  • examples/LaNiO3_vasp/NCSC

  • examples/LaNiO3_vasp/CSC

These examples reproduce the LaNiO3 material used throughout the historical PDF tutorials. The non-charge-self-consistent and charge-self-consistent examples use the same Ni d plus O p Wannier subspace but different loop settings.

Included files in each subdirectory:

  • input.toml

  • INCAR

  • KPOINTS

  • POSCAR

  • submit.sh

Files you must provide or edit:

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

  • path_bin in input.toml.

  • para_com.dat, or an updated submission script that writes it.

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

The bundled submit.sh files are historical cluster scripts. They contain site-specific modules and call RUNDMFT.py directly. For current usage, prefer DMFT.py unless you are intentionally debugging the lower-level runner.

The non-charge-self-consistent example has:

  • Niter = 1

  • Nit = 15

  • n_tot = 50.0

  • nf = 7.0

  • L_rot = [1, 0], rotating the Ni local axes.

  • cor_at = [["Ni1", "Ni2"]]

  • ewin = [-8, 3.1]

Run from a copied and edited NCSC directory:

DMFT.py -dft vasp -dmft

The charge-self-consistent example has:

  • Niter = 30

  • Ndft = 10

  • Nit = 1

  • The same Ni/O correlated subspace settings as the NCSC case.

Run from a copied and edited CSC directory:

DMFT.py -dft vasp -dmft

Charge-self-consistent VASP workflows require the VASP-side DMFTwDFT interface described in Installation and Library Mode. Without that interface, use the NCSC example as the starting point.

The key convergence file is DMFT/INFO_ITER. For LaNiO3, compare Nd_latt with Nd_imp, compare the lattice and impurity (Sigoo - Vdc) columns, and monitor the charge-difference column in the CSC run.