In order to investigate spin-excitations via the KKRsusc program please follow the instructions as given hereafter.
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@@ -21,7 +22,7 @@ Step 1 and 2 are done with the Jülich-München code, step 3 and 4 utilize the K
- 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` that includes the 50 energy points of the contour, that goes up to the Fermi energy.
- Finally one iteration to write out the kkrflex\_\* files for a list of complex energy points as provided by the `emesh.dat`. In order to use this file you have to set the \[run option (jumu/runoption) `KKRSUSC` in the inputcard. Futhermore, increase the `BZDIVIDE` to a higher value (for thin film a 500x500x1 mesh is usally enough), and the `RCLUSTZ` parameter so that the cluster includes 200-300 atoms (usually a value of 2.5 is enough).
- Finally one iteration to write out the kkrflex\_\* files for a list of complex energy points as provided by the `emesh.dat`. In order to use this file you have to set the \[run option (jumu/runoption) `KKRSUSC` in the inputcard. Futhermore, increase the `BZDIVIDE` to a higher value (for thin film a 500x500x1 mesh is usally enough), and the `RCLUSTZ` parameter so that the cluster includes 200-300 atoms (usually a value of 2.5 is enough). To be sure that the `emesh.dat`file has been read correctly, check the out file from `KKR`, there the you will read `File emesh.dat exist and will be read in`.
