Fleur documentation

The Fleur code implements the all-electron full-potential linearized augmented-plane-wave (FLAPW) approach to density functional theory (DFT). It allows the calculation of properties obtainable by DFT for crystals and thin films composed of arbitrary chemical elements. For this it treats all electrons on the basis of DFT and does not rely on the pseudopotential approximation. There are also no shape approximations to the potential required. However, this comes at the cost of complex parametrizations of the calculations. The Fleur approach to this complex parametrization is the usage of an input generator that itself only requires basic structural input. Using this it generates a completely parametrized Fleur input file with material adapted default parameters. The advanced user should understand the Fleur input file and be able to modify it if needed. For this the first part of the documentation introduces the FLAPW method and connects it to its implementation in Fleur and the parameter names used in the input file.

The second part of the documentation focuses on specific calculations for the computation of different target quantities. This can be understood as a How-To.

In detail the documentation is organized as follows:

  1. Overview
  2. Quick start
    1. Quick start overview
    2. Installation
    3. Running Fleur
  3. The FLAPW method and its implementation in Fleur
    1. Theory Overview
    2. Partitioning of the unit cell and energy ranges
    3. Representation of valence electrons
    4. The LAPW basis for thin film systems
    5. Details on the Hamiltonian and Overlap matrix setup
    6. Treatment of core electrons
    7. Usage of symmetries
    8. Construction of the charge density
    9. Construction of the potential
    10. Treatment of collinear magnetism
    11. Spin-orbit coupling in 2nd variation
    12. Treatment of noncollinear magnetism
    13. Description of spin spirals
    14. Construction of the exchange matrix (missing)
  4. Specific calculations
    1. Calculations overview
    2. Using the input generator
    3. The standard self-consistent field (SCF) calculation
    4. Obtaining the band structure
    5. Obtaining a density of states (DOS)
    6. Performing structural relaxations
    7. Usage of the LDA+U approach
    8. Plotting densities
    9. Band unfolding
    10. Usage of the magnetic force theorem
    11. Applying external fields
    12. Core spectrum calculations for EELS
    13. Magnetic circular dichroism (missing)
    14. Employing Wannier functions
    15. Vacuum DOS (TODO)
    16. Performing hybrid functionals calculations (missing)
  5. Expert knowledge and Troubleshooting
    1. Expert knowledge and Troubleshooting overview
    2. Choosing good parallelization schemes
    3. Ghost bands
    4. Parameter convergence
    5. Describing semicore states with local orbitals
    6. Error messages
    7. Extracting data from the banddos.hdf file
    8. Maybe something about the art of converging a density?!
  6. Reference
    1. Reference overview
    2. The Fleur input generator
    3. The Fleur input file
    4. The XML-Schema for the inp.xml file
    5. References (can be extended when required)