VASPΒΆ

The VASP examples use VASP-generated Wannier90 files as the DFT input to DMFTwDFT. VASP pseudopotentials are not distributed with DMFTwDFT, so provide the required POTCAR files before running these examples.

General VASP setup requirements,

  • Provide POTCAR in each copied run directory.

  • Edit para_com.dat for your MPI launcher.

  • Ensure the VASP executable is available in your environment or DMFTwDFT bin directory.

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

Run a VASP-backed DMFT calculation with,

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 non-charge-self-consistent examples as starting points.

Examples are listed below.