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Nicolas Essing's avatar
Remove fix angle modes 4 and 5.
Nicolas Essing authored 
Mode 4 was supposed to fix the direction using constraint magnetic
fields but allowing the moment to change direction as far as the
constraint field does not fullfill this yet. While this is in principle
possible, the current implementation was wrong, as the goal angles
are not stored separately, so a changed moment would also change the
goal.
This mode could be added in the future, but as it converges slower
than mode 2 and to the same result, there is not much reason for that.

Mode 5 was supposed to fix the direction by cancelling the torque,
but allowing the moment to move. This does not depend at all on the
given goal directions and does thus not make any sense.
bf93e606
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Nicolas Essing's avatar bf93e606
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Name Last commit Last update
ElementDataBase
cmake
docs
source
tests
utils
.gitignore
.gitlab-ci.yml
CHANGELOG.md
CMakeLists.txt
CONTRIBUTING.md
LICENSE.md
README.md
install.py
README.md

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

Found a bug?

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