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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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## Step 3: Get the potential for different applied magnetic fields
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## Step 3: Get the Impurity potential
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- 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: Get the basis functions for the projected Green function
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## Step 4: Susceptibility Calculation
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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.
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| *ia*.chid* | Components of the susceptibility matrix, in spherical basis | |
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| *ia*.chi0* | Components of the Kohn-Sham susceptibility matrix | |
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- To plot the susceptibility, use a script that creates the ladder operators $\chi^{\pm}$
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- To plot the susceptibility, use a script that creates the ladder operator $\chi^{\pm}$, using the the matrix elements in the output.
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## Step 5: Calculate Self-energy and renormalized spectrum
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To calculate the self-energy and renormalised spectrum of the system, a fitting procedure of the Green function to Padé polynomials is used, to facilitate the computational effort necessary to complete the calculation. For that, a set of kkrflex_* files similar to step 2 is needed, that contain the information for the host Green function over a large range of energies.
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- Use the file [emesh.dat](emesh.dat), that describes an energy contour from $-0.3$ to $1.3Ry$ to run one iteration using the host code with the run flag KKRSUSC like in step 2.
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- Similarly to the susceptibility calculation in step 4, two runs of the code are needed.
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- Set `lfit=T` to instruct the code to run the fitting procedure and set
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- Provide an [input.selfe file](kkrsusc/input_selfe) for each applied magnetic field (they should have the same parameters for the computational performance) as well as the {{:kkrsusc:lebedev_ascii.gga.tar.gz|lebedev_ascii.gga file}}{=mediawiki}.
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- Determine the [exchange and correlation Kernel](exchange_and_correlation_Kernel). To do this run the KKRselfe program for zero applied magnetic field and distribute the [excorr.krnl file](kkrsusc/excorr_krnl) to all other calculations.
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- For all other folders, run the KKRselfe program to obtain the requested quantities in file, ready to be plotted. |
