FLEUR
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Welcome
Downloads
Features and Description
Known bugs
Development Team
SPEX
GFleur
User support
FLEUR developers guide
Who cites FLEUR?
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
Van der Waals forces
The XML-Schema for the inp.xml file
References
The Fleur-AiiDA interface
Python toolbox for juDFT codes
How to cite FLEUR
Tutorials/Examples
Videos
Example inputs
DFT lecture tutorial
Interactive FLEUR tutorial
Overview
0.Installation
1.BasicFLEUR
2.Magnetism
3.AdvancedTopics
FurtherMaterial
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Fleur Version: MaX-7.0
PDF download of the documentation
Select version of FLEUR:
Version MaX 7.0
Version MaX 6.0
Version MaX 5.1
Version MaX 4.0
Old Version v26
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Welcome to the home of the open-source project FLEUR
The FLEUR project provides a simulation tool for materials properties using density functional theory and related methods
Standard tools to analyse the electronic structure: bandstructure, DOS, charge density plots
Complex Magnetism: non-colinear structures, spin-spirals, spin-orbit physics
All-Electron DFT: FLAPW, core-states, all-electrons, no pseudopotential
Constant development: from Laptops to Supercomputers, GPU enabled
Complex Workflows: AiiDA-FLEUR plugin, GW with SPEX
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Open Source code
Downloading FLEUR
GitLab Repository
MIT License
Citing FLEUR
Documentation
Users Guide
Tutorial
Users Forum
FLEUR & Friends
AiiDA-FLEUR
SPEX
Wannier90
Impressum
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