LaNiO3ΒΆ

Source directories,

  • examples/LaNiO3_vasp/NCSC

  • examples/LaNiO3_vasp/CSC

The non-charge-self-consistent and charge-self-consistent examples use the same Ni-\(d\) \(+\) O-\(p\) Wannier subspace but different loop settings.

Included files in each subdirectory,

  • input.toml

  • INCAR

  • KPOINTS

  • POSCAR

  • submit.sh

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

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]

The charge-self-consistent example has,

  • Niter = 15

  • Ndft = 10

  • Nit = 1

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

Run from a copied and edited CSC or NCSC directory,

DMFT.py dmft --dft vasp -v

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 convergence is logged in DMFT/INFO_ITER. Compare Nd_latt with Nd_imp, compare the lattice and impurity (Sigoo - Vdc) columns, and monitor the charge-difference column in the CSC run. Then perform post-processing from inside DMFT,

postDMFT.py ac --average 5
postDMFT.py dos
postDMFT.py bands --plot-plain --omega-points 1000 --band-k-points 1000 --normalize