Tutorials

A simple example: SrVO3

• DFT (Wien2k) and Wannier orbitals
  • DFT setup
  • Wannier orbitals
• The DMFT calculation
  • Loading modules
  • Initializing SumkDFT
  • Initializing the solver
  • DMFT cycle
  • Tail fit parameters

Basis rotations: Sr2MgOsO6 without SOC

• DFT (Wien2k) and Wannier orbitals
  • DFT setup
  • Wannier orbitals
• The DMFT calculation
  • Rotating the basis
  • The interaction Hamiltonian
  • The DMFT loop with automatic basis rotations

Sr2MgOsO6 with SOC (non-magnetic)

• DFT (Wien2k) and Wannier orbitals
  • DFT setup
  • Wannier orbitals
• The DMFT calculation
  • Rotating the basis
  • The interaction Hamiltonian
  • The DMFT loop with automatic basis rotations

Full charge self consistency with Wien2k: \(\gamma\)-Ce

• DFT+DMFT tutorial: Ce with Hubbard-I approximation
  • Wien2k setup
  • Wannier orbitals: dmftproj
  • DMFT setup: Hubbard-I calculations in TRIQS
  • Fully charge self-consistent DFT+DMFT calculation
  • Post-processing and data analysis

VASP interface examples

Simple Converter example: SrVO3

• VASP setup
• PLOVASP
• Converting to hdf5 file

Complex example: NiO

• DFT and projections
  • VASP setup
  • PLOVASP
  • Converting to hdf5 file
• DMFT
  • dmft script
  • Local lattice Green’s function for all projected orbitals
  • Spectral function on real axis: MaxEnt
• Charge self-consistent DMFT

Elk interface examples

Converter example: SrVO3

• Elk to TRIQS
• The DMFT calculation
  • Loading modules
  • Initializing SumkDFT
  • Initializing the solver
  • DMFT cycle
• TRIQS to Elk (Fully Charge Self-Consistent DFT+DMFT)