kkrsusc/perform.md

@@ -12,26 +12,26 @@ 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 `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 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.
+-  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 `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 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.
 
 ## Step 2: Get the host Green functions for the susceptibility contour
 
- * 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 d o 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.
+ - 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 d o 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.
 
 ## Step 3: Get the potential for different applied magnetic fields
 
- * Take the kkrflex_* files from step 1 and modify them according to your requested impurity structure (Also: Don't forget the modification of the potential file).
- * Run the impurity program and converge the potential for different applied magnetic fields as well as for no applied field. More information can be found in the [config file](kkrimp/config_file).
+ - Take the kkrflex_* files from step 1 and modify them according to your requested impurity structure (Also: Don't forget the modification of the potential file).
+ - Run the impurity program and converge the potential for different applied magnetic fields as well as for no applied field. More information can be found in the [config file](kkrimp/config_file).
 
 ## Step 4: Get the basis functions for the projected Green function
 
- * For each applied magnetic field:
+  For each applied magnetic field:
    - Take the kkrflex_* files from step 2 and modify them according to your requested impurity structure (i.e. modify the kkrflex_atominfo file). Also, get the converged potential file from step 3.
    - Provide an [inpsusc.dat file](kkrsusc/inpsusc) and modify it in terms of desired basis function for the projected Green functions.
    - Run the impurity program with the runflag *KKRSUSC* or *kkrsusc* for one interation to get the wave function files (ia*.wfn).
@@ -39,6 +39,6 @@ program.
 
 ## Step 5: Calculate susceptibility, self-energy, and renormalized spectrum
 
- * 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}.
- * 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.
- * For all other folders, run the KKRselfe program to obtain the requested quantities in file, ready to be plotted.
+ - 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}.
+ - 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.
+ - For all other folders, run the KKRselfe program to obtain the requested quantities in file, ready to be plotted.