kkrsusc/perform.md

@@ -15,7 +15,7 @@ program.
 -  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.
--   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.
+-   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
@@ -37,9 +37,14 @@ program.
    - Modify [newinpsusc.dat](kkrsusc/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.
    - For this run set `lhdio=T` and 'lrestart=F'. In the `config.cfg` file set the runflag *KKRSUSC* for one iteration and run the parallel executable.
-   - After it's completed, a plethora of files will be written out, which will be read-in by the serial run. The main one is `outsusc.dat` which contains all the information from `newinpsusc.dat` as well as the coefficients of the projection.
+   - After it's completed, a plethora of files will be written out, which will be read-in by the serial run. The main one is `outsusc.dat` which contains all the information from `newinpsusc.dat` as well as the coefficients of the projection, and the (ia*.wfn) files that include the wavefunction information.
    
-## Step 5: Calculate susceptibility, self-energy, and renormalized spectrum
+### Serial Run 
+
+- For this run set `lhdio=F` and 'lrestart=T'. Use one core for the calculation, with a large amount of memory (usually more than 100Gb).
+- In the output, check if the physical quantities agree with the results from the impurity run (ie. spin moment, charge etc). A small difference of ~1% is to be expected. The files containing the susceptibility information are  ia*.chif ia*.chid ia*.chi0
+- 
+## Step 5: Calculate 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.