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.

• 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 SIESTA, Quantum Espresso pseudopotentials.

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

Note

The archived PDF manuals in /examples/archived_docs are useful historical references, predating the current DMFTwDFT workflows. The instructions in these manuals are not compatible with the current DMFTwDFT version.

A list of current examples is provided below.

• VASP
  • SrVO3
  • LaNiO3
  • VO2 monolayer (2D)
• SIESTA
  • SrVO3
• Quantum Espresso
  • SrVO3
  • SrVO3 through AiiDA
• Library Mode