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Update perform authored by Ilias Klepetsanis's avatar Ilias Klepetsanis
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## Step 1: Preparation of the system
\* Starting point is a scf solution of the host structure, obtained with the Jülich-München code.
* Starting point is an scf solution of the host structure, obtained with the Jülich-München code.
* 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.
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.
* Do one iteration to write out the [kkrflex_* files](kkrimp/kkrflex_files) and the [emesh.scf file](kkrsusc/emesh_scf).
* 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.
* Converge the impurity cluster using the mpi executable of KKRSusc.
## Step 2: Get the host Green functions for the fit
## Step 2: Get the host Green functions for the susceptibility contour
* 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.
* To perform a susceptibility calculation, a detailed description of the region around the Fermi level is needed. For that reason the impurity cluster needs to be converged on a new contour, that includes energy points at $E_F$ and goes down to the real axis.
* 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.
* Finally d o 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.
## Step 3: Get the potential for different applied magnetic fields
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