Density Functional Theory and Electronic Structure (WS2018) - Tutorial

 

This Fleur tutorial was made for students of the RWTH Aachen university who attended a certain lecture on density functional theory. The students worked on the RWTH compute cluster CLAIX. Some aspects of the tutorial, especially the installation of the program, therefore have to be adapted to the computing environment of other people who want to learn Fleur with this tutorial. This should not pose a major problem.

The Fleur version used for this tutorial is not an official release but a stable version of the code dated considerably after the Fleur MaX release 3.0. Using other Fleur versions also imposes the need to adapt some details of the tutorial.

Program of the tutorial

date	topic
25.10.2018	Obtaining and installing Fleur
08.11.2018	Calculating lattice constants
15.11.2018	Convergence with respect to parameters
22.11.2018	Band structures, semicore states, and local orbitals
29.11.2018	Density of states
06.12.2018	Force relaxations and thin films
20.12.2018	Simple magnetic systems
10.01.2019	Spin-orbit coupling
17.01.2019	Noncollinear magnetism and force theorem
24.01.2019	GW approximation
31.01.2019	GW bandstructures utilizing Wannier interpolation

Documentation for FLEUR build using MkDocs

 

https://www.flapw.de/MaX-5.1/DFT-lecture-tutorial-2020/