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Preparations

1. First comes first

At the command line, create a folder for this tutorial and a handy environment variable for configurations:

mkdir FHI-aims-Tutorials
cd FHI-aims-Tutorials
export AIMSHOME=$(pwd)

2. How to install FHI-aims

You will need a valid FHI-aims license for the next steps. Information about how to obtain a license can be found here: https://fhi-aims.org/get-the-code

  1. Make sure you are in the FHI-aims-Tutorials folder.
  2. We will use the 210716_1 release for this tutorial series. Please download it from here.
  3. Extract the tarball with:
    tar -xzf fhi-aims.210716_1.tgz
    
  4. Follow the instructions on this page (you will need access to the FHI-aims GitLab): https://aims-git.rz-berlin.mpg.de/aims/FHIaims/-/wikis/CMake%20Tutorial, or, alternatively, download and read the manual.

3. How to install clims (optional)

Note that all parts of this tutorial also work without clims.

  1. Prerequisites for clims: A working installation of python >= 3.7 is needed. If this presents a problem, most of the tutorial can still be executed without clims.
  2. Make sure you are in the FHI-aims-Tutorials folder.
  3. Install it simply by: pip install --user clims
  4. Configure clims:
    clims-configure --species-path $AIMSHOME/FHIaims/species_defaults/defaults2020
    

4. How to find GIMS

You can find GIMS here: https://gims.ms1p.org