Tutorials

Note

This page is a work in progress. More native ModEST tutorials will be added in future releases.

Charge self-consistent DFT+DMFT with VASP

A full charge self-consistent DFT+DMFT calculation for SrVO₃, driven end-to-end from a single Python script through the dftkit VASP driver.

• Charge self-consistent DFT+DMFT with VASP: SrVO₃
  • Step 1 — converge the DFT charge density
  • Step 2 — the projector definition
  • Step 3 — switch the INCAR to charge self-consistency
  • Step 4 — the DMFT driver script
  • Step 5 — run it
  • Step 6 — track the impurity self-energy

More tutorials

For further tutorials, we recommend the AbinitioDMFT tutorial series in the upstream TRIQS/tutorials repository as a starting point. It walks through end-to-end DFT+DMFT calculations on real materials (La₂CuO₄, SrVO₃) using ModEST and the broader TRIQS ecosystem.