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- Starting point is an scf solution of the host structure, obtained with the Jülich-München code.
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- The Susc program works in the atomic sphere approximation. In order to include SOC in our calculations the option called SIMULASA needs to be included in the scf steps.
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- First converge the system in the full potential method. Then using the `shapefun` created with voronoi with the `RUNOPT` `SIMULASA`, and keeping the run option on, converge the system again. A quick check of the `potential` and `shapefun` files will reveal that only the spherical part is included.
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- First converge the system in the full potential method. Then using the `shapefun` created with voronoi with the [run option](jumu/runoption) `SIMULASA`, and keeping the run option on, converge the system again. A quick check of the `potential` and `shapefun` files will reveal that only the spherical part is included.
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- Do one iteration with `<WRITE_KKRIMP_INPUT= T>` including the cluster structure in the `scoef` file to write out the [kkrflex_* files](kkrimp/kkrflex_files) to be used in the impurity code convergence.
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- Converge the impurity cluster using the mpi executable of KKRSusc.
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- To create the contour, use the [meshpanels.dat file](kkrsusc/meshpanels.dat). Substitute the Fermi energy with the one for your system, and run the `emesh.x` executable, included in the KKRSusc package. This will result in a file called [emesh.dat file](kkrsusc/emesh_dat) that includes the energy points of the contour.
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- Finally do one iteration to write out the kkrflex_* files for a list of complex energy points as provided by the [emesh.dat file](kkrsusc/emesh_dat). In order to use this file you have to set the [run option](jumu/runoption) ''KKRSUSC '' in the inputcard.
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##
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## Step 3: Get the potential for different applied magnetic fields
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- Take the kkrflex_* files from step 1 and modify them according to your requested impurity structure (Also: Don't forget the modification of the potential file).
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