Additional settings

An additional Dict node can be used by the calculation. The following fields can be used:

• SPINS: A list of initial spins for each atom.

• PARENT_FOLDER_SYMLINK: Whether we use symbolic link to the parent folder that contains <seed>.check.

• LABELS: A list of labels for each atom.

• CMDLINE: Additional parameters to be passed. By default we call <castep_excutable> <seed> but some times additional parameters may be useful, e.g when we use wrapping script.

• ADDITIONAL_RETRIEVE_LIST: A list for additional files to be retrieved from remote work directory.

Task specific calculations

The genetic CastepCalculation can be used for any calculation but one may want to use subclasses for spefic tasks. For example, CastepBSCalculation can be used for band structure and supports additional bs_kpoints inputs. A similar classes is defined for task: spectral calculations. There are also supports for pot1d utility which output formatted potentials and transitionstatesearch tasks. also implemented.

Getting help about calculations

The verdi commandline interface provide a convient way to inspect the inputs and outputs of a CalcJob. For example, all possible the inputs and outputs nodes can be listed using verdi plugins list aiida.calculations castep.castep. The definition of the exit codes can also be inspected this way.