To perform a calculation there are a few initial files that are needed. The philosophy is that you need ONLY ONE INPUTFILE called inputcard that contains all the information on the system. In the inputcard we also declare the names of the other initial files. Usually these files are also calculated by the SKKR package but should be used as input for further calculations. The file I12 normally named 4Ryshift contains the information for the repulsive potential used for the screening, a small utility is used to create this file, and will be removed in the near future. The file I13 has the initial potential to start the calculation. The program stores the potential during iterations in a file called potio, this file contains the converged potential after selfconsistency is reached. The file I40 named usually madelung is obsolete. The file I19 contains the shape function for the full-potential calculations and is not used for the ASA calculations, it is created using the kkr programs and it's creation and use will be explained later.
The file I25, usually named as scoef is used only for the impurity calculations, and contains the positions of the atoms for which a Green's function should be calculated. The file that is always named "lebedev" contains the information about integration over a sphere. In particular it is a special angular mesh that has cubic symmetry and is used to produce Gaunt coefficients that do not brake the cubic symmetry, so lebedev should never be changed. Finally we need also to create a directory called mesh where the program will go in and write the k-points file. Having all these files we can run a calculation.
The explanation of the input parameters can be found in the end of the manual here we give a step-by-step guide to start a small calculation. In the examples at the end of this manual you can find the setup for different simple systems like bulk bcc Fe and for different slabs, supercells and a more complicated Fe/ZnSe/Fe interface which demonstrates the decimation method. Then we will mention some practical problems that someone should have in mind when doing calculations, the parameters used to compile the KKR code, the decimation technique, and how to produce the BAND STRUCTURE, DOS and the Q-DOS, green function for impurities etc.