diff --git a/docs/source/user_guide/workflows.rst b/docs/source/user_guide/workflows.rst index 4eb5571c..2e5145c6 100644 --- a/docs/source/user_guide/workflows.rst +++ b/docs/source/user_guide/workflows.rst @@ -519,7 +519,31 @@ To start the Band Structure calculation the steps: # submit calculation jij_wf = submit(builder) - + +Semi-infinite calculation (decimation) +++++++++++++++++++++++++++++++++++++++ + +This workflow allows to take a calculation for a thicker film and do a decimation calculation allowing to describe a semi-infinite system. This computes a bulk-like continuation from the middle part of the film (therefore it should be a thicker film to start with) and then describes the transition from the bulk to the surface using the principle layer technique. + +Inputs: + * ``kkr`` (*aiida.orm.Code*): KKRhost code using the ``kkr.kkr` plugin + * ``voronoi`` (*aiida.orm.Code*): Voronoi code using the ``kkr.voro` plugin + * ``options`` (*aiida.orm.Dict*): Computer options for the calculations + * ``remote_data`` (*RemoteData*): RemoteData folder of the thin film calculation to start from + * ``wf_parameters`` (*aiida.orm.Dict*): Settings for the workflow + * ``calc_parameters`` (*aiida.orm.Dict*): Parameters for the KKR calculations used to overwrite settings from the thin film calculation (optional) + +.. note:: + The ``wf_parameters`` contain the important settings for the workflow including: + * ``nkz``: number of k-points in kz direction used for bulk contunation calculation + * ``nprinc``: number of layers in one principal layer + * ``nplayer``: number of principlal layers in decimation region + * ``use_left``: True/False continuation on left (bottom) or right (top) + +Example Usage +------------- + +See https://github.com/JuDFTteam/aiida-kkr/blob/develop/tests/workflows/test_decimate.py KKR impurity self consistency +++++++++++++++++++++++++++++