FLEUR
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  • User Guide
    • Overview
    • Quick start
      • Installation
      • Running Fleur
    • Theoretical background
      • Partitioning of the unit cell and energy ranges
      • Representation of valence electrons
      • The LAPW basis for thin film systems
      • Details on the Hamiltonian and Overlap matrix setup
      • Treatment of core electrons
      • Usage of symmetries
      • Construction of the charge density
      • Construction of the potential
      • Treatment of collinear magnetism
      • Spin-orbit coupling in 2nd variation
      • Treatment of noncollinear magnetism
      • Description of spin spirals
    • Basic calculations
      • Using the input generator
      • The standard self-consistent field (SCF) calculation
      • Obtaining the band structure
      • Obtaining a density of states (DOS)
      • Performing structural relaxations
      • Usage of the LDA+U approach
      • Plotting densities
      • Band unfolding
      • Usage of the magnetic force theorem
      • Applying external fields
      • Core spectrum calculations for EELS
      • Employing Wannier functions
      • Calculating Green's functions
    • Expert knowledge and troubleshooting
      • Choosing good parallelization schemes
      • Ghost bands
      • Parameter convergence
      • Describing semicore states with local orbitals
      • Improved force calculations
      • Interfaces to external programs and libraries
      • Error messages
      • Extracting data from the banddos.hdf file
    • Reference
      • The input generator
      • The Fleur input file
      • k-point set setup
      • Bravais lattice setup
      • Setup of the unit cell symmetry
      • Local orbital setup
      • Specifying an electron configuration
      • LDA+U setup
      • Non-collinear magnetism setup
      • The different DOS and bandstructure modes of FLEUR
      • Green's function setup
      • The XML-Schema for the inp.xml file
      • References
    • The Fleur-AiiDA interface
    • Python toolbox for juDFT codes
  • Tutorials/Examples
    • Videos
    • Example inputs
    • Interactive FLEUR tutorial
      • Overview
      • 1.BasicFLEUR
      • 2.Magnetism
      • 3.AdvancedTopics
      • 4.AiiDA-FLEUR
    • Older FLEUR tutorials
  • Search
  • Fleur Version: MaX-5.1
    • PDF download of the documentation
      Select version of FLEUR:
    • Version MaX 6.0
    • Version MaX 5.1
    • Version MaX 4.0
    • Old Version v26
  • Edit on GIT
  1. Employing Wannier functions




















Employing Wannier functions

  1. eig66: Keep the gauge consistent by storing eig.hdf
  2. Formatted vs. unformatted IO of files such as WF1.mmn, WF1.uHu, WF1.mmn0,...
  3. MLWFs in nonmagnetic systems without SOC
  4. MLWFs in magnetic systems without SOC
  5. MLWFs with SOC and MLWFs for noncollinear magnets
  6. Tutorial Examples
  7. Wannier-related input and output files
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