Tutorial to DFT lecture
The tutorial to the DFT lecture is based on the Docker-based FUTURE tutorial, but makes use of other content
in the respective container image. To install the tutorial please follow the steps sketched on the FUTURE page. Please also
consider the additional hints provided in this markdown document. Additionally make
sure that you mount a persistent storage directory when running the image in Docker. If you use the future.sh script
to start the image, this is automatically done. The persistent storage directory then is called persistent_storage in the
image and it points to the tutorial subdirectory outside the image. If you choose a different path to start the image
you have to care for this on your own. Having such a persistent storage directory is important, because everything you store
within the Docker container, that is not in this directory, is lost as soon as you terminate the container.
We make use of the tutorial in the noAiida version, i.e., run in Docker judft/future:noAiiDA if you don't use the
future.sh script or select the version of the tutorial without AiiDA in the dialog from the future.sh script.
The tutorial Docker image will feature additional content every week. If you use the future.sh script, this will automatically
be downloaded, when you start the container. Otherwise please execute a docker pull judft/future:noAiiDA a short time before
the tutorial starts each week.
List of start points for each tutorial:
| date | topic | start point in docker image |
|---|---|---|
| 2022/10/19 | Installation and first calulation | DFT-Lecture-01/Install.ipynb |
| 2022/11/02 | Calculating lattice constants | DFT-Lecture-02/Lattice-Constants.ipynb |
| 2022/11/09 | Convergence with respect to parameters | DFT-Lecture-Tutorial/DFT-Lecture-03/parameterConvergence.ipynb |
| 2022/11/16 | Band structures, semicore states, and local orbitals | DFT-Lecture-Tutorial/DFT-Lecture-04/bandsAndLOs.ipynb |
| 2022/11/23 | Density of states | DFT-Lecture-Tutorial/DFT-Lecture-05/densityOfStates.ipynb |
| 2022/11/30 | Force relaxations and thin films | DFT-Lecture-Tutorial/DFT-Lecture-06/forcesAndFilms.ipynb |
| 2022/12/07 | Simple magnetic systems | DFT-Lecture-Tutorial/DFT-Lecture-07/simpleMagnetism.ipynb |
| 2022/12/14 | Spin-orbit coupling | DFT-Lecture-Tutorial/DFT-Lecture-08/soc.ipynb |
| 2022/12/21 | Noncollinear magnetism and Force theorem | DFT-Lecture-Tutorial/DFT-Lecture-09/nocoAndForceTheorem.ipynb |
| 2023/01/11 | GW approximation | DFT-Lecture-Tutorial/DFT-Lecture-10/GW.ipynb |
| 2023/01/18 | GW bandstructures utilizing Wannier interpolation | DFT-Lecture-Tutorial/DFT-Lecture-11/gwBandsWithWannier.ipynb |
| 2023/01/25 | Spin spirals | DFT-Lecture-Tutorial/DFT-Lecture-12/spinSpirals.ipynb |