FLEUR
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GFleur
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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
Error messages
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
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
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Fleur Version: MaX-4.0
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
Employing Wannier functions
Employing Wannier functions
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