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Update workflows.rst
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Add decimation user guide
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PhilippRue authored Dec 10, 2024
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Expand Up @@ -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
+++++++++++++++++++++++++++++
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