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
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#
CastepCalculation can be used for any calculation but one may want to use subclasses for spefic tasks.
CastepBSCalculation can be used for band structure and supports additional
A similar classes is defined for task: spectral calculations.
There are also supports for pot1d utility which output formatted potentials and transitionstatesearch tasks.
Getting help about calculations#
verdi commandline interface provide a convient way to inspect the inputs and outputs of a
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.