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Update perform authored by Ilias Klepetsanis's avatar Ilias Klepetsanis
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...@@ -7,12 +7,14 @@ In order to investigate spin-excitations via the KKRsusc program please ...@@ -7,12 +7,14 @@ In order to investigate spin-excitations via the KKRsusc program please
follow the instructions as given hereafter. follow the instructions as given hereafter.
Step 1 and 2 are done with the Jülich-München code, step 3 and 4 utilize Step 1 and 2 are done with the Jülich-München code, step 3 and 4 utilize
the KKRimp program, and step 5 is finally performed with the KKRsusc the KKRimp program as included in the KKRSusc package, and step 5 is finally performed with the KKRsusc
program. program.
## Step 1: Prepare some files ## 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 a 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 to write out the [kkrflex_* files](kkrimp/kkrflex_files) and the [emesh.scf file](kkrsusc/emesh_scf).
## Step 2: Get the host Green functions for the fit ## Step 2: Get the host Green functions for the fit
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