Difficulty: beginner
Estimated Time: 10 minutes

Welcome to this guide to install FLEUR on your system.

FLEUR is an all-electron Density-Functional-Theory (DFT) code developed at Forschungszentrum Jülich.

Please visit https://www.flapw.de for more information.

You will be shown a series of steps needed to install FLEUR using its GIT sources.

The commands needed can be directly executed by clicking the arrow next to them.

Have fun

Powered by the MaX-COE http://www.max-centre.eu/

You've completed The compilation and build of FLEUR. For more options please visit the Documentation on https://www.flapw.de !

Installing FLEUR

Step 1 of 4

Step 1 - Prepare your system

To install FLEUR you have to provide a system with at least:

  • A Fortran compiler and a compatible C compiler. (FLEUR is known to work with the Intel compilers (>Version 12), the gfortran compilers (>Version 6) and the PGI-Compilers (>Version 18.4)).
  • cmake (This can be downloaded from https://www.cmake.org if needed).
  • git (Should be available on your system.)
  • The libxml2 library (A standard library. You might have to install an additional development packet.)
  • The BLAS/LAPACK library (It is a good idea to look for a tuned version for your system, e.g. Intel-MKL).
  • Further libraries can be used if present. See the output of the configure step later on.

Example setup

The configuration of your system might be complex and not at all like the steps we perform here. If in trouble please contact your system-admin for help.

In this tutorial a basic Ubuntu image is used. Hence, we have to install quite some additional software. Please perform the following steps to set-up the environment. Please be patient, this will take some time.

add-apt-repository -y ppa:ubuntu-toolchain-r/test ;apt update ;apt -y install gfortran-8 cmake libxml2-dev liblapack-dev; update-alternatives --install /usr/bin/gcc gcc /usr/bin/gcc-8 20 ;update-alternatives --install /usr/bin/gfortran gfortran /usr/bin/gfortran-8 20