SrVO3 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

These are generated through an AiiDA workflow that runs QE and Wannier90, and produces the files needed by DMFTwDFT. For a complete AiiDA-mode DMFTwDFT run, DMFT.py expects files including,

  • input.toml

  • para_com.dat

  • aiida.out

  • aiida.win

  • aiida.eig

  • aiida.chk

  • aiida.amn

After generating the required files and configuring input.toml, run from the calculation directory,

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

Once converged, run post-processing from inside DMFT,

postDMFT.py ac --average 5
postDMFT.py dos
postDMFT.py bands --plot-plain --omega-points 1000 --band-k-points 1000 --normalize