diff --git a/docs/source/user_guide/workflows.rst b/docs/source/user_guide/workflows.rst index 2e5145c6..fe47d4d7 100644 --- a/docs/source/user_guide/workflows.rst +++ b/docs/source/user_guide/workflows.rst @@ -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