SrVO3 QE Through AiiDAΒΆ

Source directory: examples/SrVO3_qe_aiida

This directory contains files from a QE/AiiDA workflow:

  • aiida.in

  • aiida.out

  • aiida.win

  • aiida.wout

The current directory is useful as prepared QE/AiiDA reference material, but it is not a complete launch directory for DMFT.py -aiida as committed.

For a current AiiDA-mode DMFTwDFT run, DMFT.py expects files including:

  • input.toml

  • para_com.dat

  • aiida.win

  • aiida.eig

  • aiida.chk

  • aiida.amn

The DMFT.py -aiida path copies the AiiDA/Wannier files to the standard DMFTwDFT names:

aiida.eig -> wannier90.eig
aiida.chk -> wannier90.chk
aiida.win -> wannier90.win
aiida.amn -> wannier90.amn

After adding the missing files and configuring input.toml, run from the calculation directory:

DMFT.py -dft qe -aiida -dmft -v

If you use a structure name with the AiiDA workflow, keep it consistent with the seed names in the generated QE/Wannier files.