kkrsusc/perform.md

@@ -7,6 +7,7 @@ title: KKRSusc Quickstart Guide
 
 
 
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 # Perform a KKRsusc calculation
 
 In order to investigate spin-excitations via the KKRsusc program please
@@ -28,16 +29,18 @@ program.
 
  - 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 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. Futhermore, increase the 
+ - 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. Futhermore, increase the `BZDIVIDE` to an higher value (for thin film a 500x500x1 mesh is usally enough), increase also the `RCLUSTZ` parameter (usually a value of 2.5 is enough).
 
 ## Step 3: Get the Impurity potential 
 
 - Take the kkrflex_* files from step 2 and the impurity potential from step 1 and converge the impurity cluster on the susceptibility contour.
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 ## Step 4: Susceptibility Calculation
 
   After preparing all the necessary files, you can move forward to running a susceptibility calculation. This step consists of two runs - a parallel and a serial one.
 
 ### MPI Run
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 - Take the kkrflex_* files and the converged potential from step 3, along with `shapefun` and [newinpsusc.dat](newinpsusc.dat)
 -  Modify [newinpsusc.dat](newinpsusc.dat) with the preferred parameters. Make sure that the system specific parameters match the information in the kkrflex_* files.
 -  In the parallel run, the code projects the Green function to a new basis, so that the radial dependence is separated from the energy dependence. This process can be done in parallel, so as to increase efficiency that's why the code can be run in mpi.