Category:Tutorials

Tutorials

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 [1].

BigDFT basics

• First runs with BigDFT;
• Basis-set convergence;
• Studying a surface;
• Performing spin calculations;
• Including dispersion interactions.

Linear-scaling BigDFT

• Input variables;
• Running a calculation;
• Fragment approach;

BigDFT performances

• Acceleration example on different platforms;
• Scalability with MPI and OpenMP.

Configuration space exploration

• Energy landscape exploration using BART;
• Splined Saddle method.

Post-processing

• Visualizing outputs;
• Bader charge analysis;
• Post-processing Wannier functions;
• Xanes: calculating the spectra of Quartz.

Miscellaneous

• 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