The Jülich KKR codes

Description

The Korringa-Kohn-Rostoker (KKR) Greens function method is a highly accurate all-electron method to perform density functional theory calculations. The most important features of the Jülich KKR codes include the possibility to perform relativistic calculations, predict scattering effects, and treat finite-sized clusters or very large systems.

Installation

Dependencies

• a Fortran compiler (tested with gfortran and ifort but ifort is recommended)
• cmake
• an installation of LAPACK
• a compiler supporting MPI (optional but strongly recommended)

Compiling the code

The easiest way to set up the code is to execute the install.py script which will guide you through the installation. Afterwards you shoud go to the build directory and execute make which will start the compilation of the code. The compiled executable will then be placed in the build directory.

Further reading

• The code's wiki page (still under construction, see here for the old dokuwiki page)

• The source code documentation

Found a bug?

If you find any bugs, please file a new issue on the gitlab page