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
|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|
|17.01.2019||Noncollinear magnetism and force theorem|
|31.01.2019||GW bandstructures utilizing Wannier interpolation|