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