Examples

The /examples directory contains starting points for several DMFTwDFT workflows. Copy an example directory to a separate run directory before editing inputs or launching a calculation.

Before running any example:

• Build and install DMFTwDFT as described in Installation.

• Set path_bin in input.toml to your local DMFTwDFT bin directory.

• Edit para_com.dat and optional para_com_dft.dat for your MPI launcher.

• Provide licensed or site-specific files that are not committed, such as VASP POTCAR files or Quantum Espresso pseudopotentials.

• Use the same MPI stack for Python, DMFTwDFT executables, impurity solvers, Wannier90, and DFT executables.

Note

The PDF manuals in /examples are useful historical references, but some commands and file names in them predate the current input.toml, DMFT.py, and postDMFT.py workflow. The example pages use the current names where they differ from the PDFs.

Bundled Examples

• SrVO3 With VASP
• SrVO3 With SIESTA
• SrVO3 With Quantum Espresso
• SrVO3 QE Through AiiDA
• LaNiO3 With VASP
• Library Mode Test