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Add missing documentation in user's guide for workflows
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Add minimal documentation for stm, imp_BdG, combine_imps, and decimation workflows
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PhilippRue authored Dec 10, 2024
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Expand Up @@ -807,38 +807,38 @@ Finally, we run the workflow (for the two cases depicted above)::
wf_run = submit(kkr_imp_dos_wc, label=label, description=description, kkrimp=kkrimpcode,
kkrcode=kkrcode, options=options, wf_parameters=wf_params)


Equation of states
++++++++++++++++++

Workflow: ``aiida_kkr.workflows.eos``
The ``aiida_kkr.workflows.kkr_eos_wc‎`` workflow runs an equation of states (optimization of the bulk lattice constant from the variation of the total energy),

See tests for a usage example: https://github.com/JuDFTteam/aiida-kkr/blob/develop/tests/workflows/test_eos.py


.. warning:: Not documented yet!
Combine impurities to a larger impurity cluster
+++++++++++++++++++++++++++++++++++++++++++++++

The ``aiida_kkr.workflows.combine_imps_wc`` combines impurities to a larger cluster as discussed in the method paper [R. Mozumbder et al., Phys Rev Materials 8, 104201 (2024)].

.. note::
Please cite the following paper if you use this workflow:
Rubel Mozumder, Johannes Wasmer, David Antognini Silva, Stefan Blügel and Philipp Rüßmann, High-throughput magnetic co-doping and design of exchange interactions in topological insulators, Phys. Rev. Materials 8, 104201 (2024). doi: https://doi.org/10.1103/PhysRevMaterials.8.104201

Check KKR parameter convergence
+++++++++++++++++++++++++++++++
See tests for a usage example: https://github.com/JuDFTteam/aiida-kkr/blob/develop/tests/workflows/test_combine_imps.py

Workflow: ``aiida_kkr.workflows.check_para_convergence``

.. warning:: Not implemented yet!
Impurity BdG calculation
++++++++++++++++++++++++

Idea is to run checks after convergence for the following parameters:
* RMAX
* GMAX
* cluster radius
* energy contour
* kmesh

The ``aiida_kkr.workflows.kkrimp_BdG_wc`` workflow allows to do an impurity embedding calculation for a superconducting host material allowing to resolve the YSR states.

Find magnetic ground state
++++++++++++++++++++++++++
See tests for a usage example: https://github.com/JuDFTteam/aiida-kkr/blob/develop/tests/workflows/test_kkrimp_BdG_wc.py

Workflow: ``aiida_kkr.workflows.check_magnetic_state``

.. warning:: Not implemented yet!
STM scan around magnetic impurities
+++++++++++++++++++++++++++++++++++

The idea is to run a Jij calculation to estimate if the ferromagnetic state is
the ground state or not. Then the unit cell could be doubled to compute the
antiferromagnetic state. In case of noncollinear magnetism the full Jij tensor
should be analyzed.
The ``aiida_kkr.workflows.kkr_STM_wc`` workflow allows to simulate the local DOS around impurities in a large area around an impurity region simulating an STM scan in the Tersoff-Hamann approximation. This allows to resolve, for instance, Friedel oscillations around impurities in the spirit of [Fig. 1, P. Rüßmann, P. Mavropoulos, and S. Blügel, Phys. Status Solidi B, 258, 2000031 (2020). https://doi.org/10.1002/pssb.202000031].

See tests for a usage example: https://github.com/JuDFTteam/aiida-kkr/blob/develop/tests/workflows/test_stm.py

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