Using bundled workflowsΒΆ
The bundled workflows in AiiDA-VASP is currently only composed of the convergence and bands workflows. The former basically uses the Converge workchain as an entry point to perform the necessary convergence steps for the k-point grid and plane wave cutoff, any relaxations the user need, followed by one final calculation that ejects the parameters of interest. The latter performs first a call to the convergence workflow, followed by a calculation of the standardized special points in reciprocal space. These are combined into one final calculation enabling the extraction of the electronic band structure along these special points in a rather automatic manner. The entry point for the latter is Bands workchain. Of course, the convergence workflow can also be entered from the MasterWorkChain
.
We would like to encourage users to build workchains and/or compose existing ones into more advanced workflows that we can all share and benefit from.