Supported interfaces

The first step for a DMFT calculation is to provide the necessary input based on a DFT calculation. We will not review how to do the DFT calculation here in this documentation, but refer the user to the documentation and tutorials that come with the actual DFT package. At the moment, there are three full charge self consistent interfaces, for the Wien2k, VASP and Elk DFT packages, resp. In addition, there is an interface to Wannier90, as well as a light-weight general-purpose interface. In the following, we will describe the usage of these conversion tools.

• Interface with Wien2k
  • Conversion for the DMFT self-consistency cycle
  • Data for post-processing
  • Data for transport calculations
• Interface with VASP
  • Limitations of the interface
  • VASP: generating raw projectors
    • VASP input-output
  • Conversion for the DMFT self-consistency cycle
    • PLOVASP: converting VASP output
    • Running the VASP converter
  • PLOVASP detailed guide
    • Input file format
  • Remarks on the VASP version
• Interface with Elk
  • Conversion for the DMFT self-consistency cycle
  • Data for post-processing - Correlated Spectral functions
  • Spectral function Energy Contour Plots (Fermi Surfaces) from Elk inputs
  • DFT+DMFT wavefunction dependent quantities
• Interface with Wannier90
  • Orbital mode
  • Band mode
  • Rotation matrix
  • Current limitations
• A general H(k)

MPI issues

The interface packages are written such that all the file operations are done only on the master node. In general, the philosophy of the package is that whenever you read in something from the archive yourself, you have to manually broadcast it to the nodes. An exception to this rule is when you use routines from SumkDFT or SumkDFTTools, where the broadcasting is done for you.

Interfaces to other packages

Because of the modular structure, it is straight forward to extend the TRIQS package in order to work with other band-structure codes. The only necessary requirement is that the interface module produces an hdf5 archive, that stores all the data in the specified form. For the details of what data is stored in detail, see the standardized hdf5 structure part of the reference manual.