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Description

FHI-aims (Fritz Haber Institute ab initio materials simulations) is a software package for computational molecular and materials science written in Fortran. It uses density functional theory and many-body perturbation theory to simulate chemical and physical properties of atoms, molecules, nanostructures, solids, and surfaces

More information

- Homepage: https://fhi-aims.org/

Available Versions of FHI-aims

Version

Module

Available on

221103-builder-for-intel-2022a

chem/FHI-aims/221103-builder-for-intel-2022a

Noctua 2

221103-builder-for-intel-2021b

chem/FHI-aims/221103-builder-for-intel-2021b

Noctua 1

221103-builder-for-foss-2022b

chem/FHI-aims/221103-builder-for-foss-2022b

Noctua 2

221007-builder-for-intel-2021b

chem/FHI-aims/221007-builder-for-intel-2021b

Noctua 1

210716-builder-for-intel-2022a

chem/FHI-aims/210716-builder-for-intel-2022a

Noctua 2

210716-builder-for-intel-2021b

chem/FHI-aims/210716-builder-for-intel-2021b

Noctua 1

200112-builder-for-intel-2022a

chem/FHI-aims/200112-builder-for-intel-2022a

Noctua 2

200112-builder-for-intel-2021b

chem/FHI-aims/200112-builder-for-intel-2021b

Noctua 1

This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.

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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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