Below is a list of available on-line tutorials, ordered by theme.
In some cases, the tutorials have not been updated following the change to the yaml input format. In such cases, bigdft-tool may be used to generate a yaml input file from the old input file format.
Eventually all tutorials will be replaced with an equivalent Jupyter notebook. Where already available, these notebook tutorials may be found at .
- First runs with BigDFT;
- Basis-set convergence;
- Studying a surface;
- Performing spin calculations;
- Including dispersion interactions.
Configuration space exploration
- Visualizing outputs;
- Bader charge analysis;
- Post-processing Wannier functions;
- Xanes: calculating the spectra of Quartz.
- Fitting pseudopotentials;
- Hacking inside BigDFT;
- Time dependent DFT and FEAST solver.
- Inserting a new input variable in the code
- Inserting a new test in the distribution
- Molecular Dynamics using BigDFT
Pages in category "Tutorials"
The following 15 pages are in this category, out of 15 total.