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  1. Obtain an FHI-aims license and get the code.

  2. Load the matching module above, e.g. module load chem/FHI-aims/221103231208-builder-for-intel-2022a2023b, where 221103 231208 is the version of FHI-aims and intel-2022a2023b is the compiler toolchain.

  3. Run the build script with the FHI-aims source code archive, e.g. build_FHI-aims.sh [path to FHI-aims archive].

  4. This will load all dependencies and build FHI-aims in the current directory. In the end of the compilation procedure, two lines will be shown and they must be included in the job script for FHI-aims calculation, e.g.
    module load chem/FHI-aims/221103-builder-for-intel-2022a

    export PATH=$PATH:[path to the compiled FHI-aims]

  5. Now you can use FHI-aims to run computation. Here is an example job script.
    (please use the pure MPI-parallelized FHI-aims for good performance)

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