FLEUR
  • Home
    • Welcome
    • Downloads
    • Features and Description
    • Known bugs
    • Development Team
    • SPEX
    • GFleur
    • User support
    • Developers guide
    • The JL-VMD
    • Impressum
  • 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
    • Tutorials
    • Videos
    • Example inputs
  • Search
  • Fleur Version: MaX-5.0
    • 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
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