| ... | ... | @@ -6,6 +6,7 @@ title: KKRSusc Quickstart Guide |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
# Perform a KKRsusc calculation
|
|
|
|
|
|
|
|
In order to investigate spin-excitations via the KKRsusc program please
|
| ... | ... | @@ -18,8 +19,8 @@ program. |
|
|
|
## Step 1: Preparation of the system
|
|
|
|
|
|
|
|
- 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 [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.
|
|
|
|
- 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 [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 (The files produced in the with only the spherical part are much shorter).
|
|
|
|
- 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.
|
|
|
|
|
| ... | ... | @@ -27,7 +28,7 @@ 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
|
|
|
|
|
|
|
|
## Step 3: Get the Impurity potential
|
|
|
|
|
| ... | ... | |
