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Preparations

Download the tutorial material

If you are familiar with git clone you can simply clone the following repository:

git clone git@gitlab.com:FHI-aims-club/tutorials/phonons-with-fhi-vibes.git

Otherwise, you can download a tarball including all the tutorial material with this link: 

https://gitlab.com/FHI-aims-club/tutorials/phonons-with-fhi-vibes/-/archive/main/phonons-with-fhi-vibes-main.tar

Installation of FHI-aims

For this tutorial you need to have installed the FHI-aims version 210716_3 on the machine you will use for the computations.

  1. We will use the 210716_3 release for this tutorial series. Please download it from here.
  2. Extract the tarball with: 
    tar -xzf fhi-aims.210716_3.tgz
  3. 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.

Installation and configuration of FHI-vibes

All necessary information about how to install FHI-vibes you can find here:

https://vibes-developers.gitlab.io/vibes/Installation/

We advise to install FHI-vibes in a separate python virtual environment on your local machine (e.g. using anaconda or virtualenv).

Please read and follow the chapters Prerequisites, Installation, and Configuration of the FHI-vibes documentation.

We now briefly summarize how to install FHI-vibes using anaconda on a local machine. We start by creating a new conda virtual environment

conda create --name fhi-vibes python=3

and activating it:

conda activate fhi-vibes

Afterwards, we need to install a fortran compiler in the new environment:

conda install -c conda-forge fortran-compiler

We can then install FHI-vibes using pip which also takes care of all dependencies for us:

pip install fhi-vibes

Before running the exercises, we still have to configure FHI-vibes:

vibes template configuration vibes > ~/.vibesrc

You now have to edit the ~/.vibesrc specific to your system. Your file should resemble:

# System informations to get vibes running, please adjust:
# basissetloc: location of the FHIaims basissets
# aims_command: prefereably a script that runs aims, or the command to run it,
#                 e.g. `mpirun aims.x` or similar
#
# When adjusted, please copy to ~/.vibesrc

[machine]
basissetloc =      path/to/fhi-aims.210716_3/species_defaults/defaults_2020
aims_command =     mpirun -n 4 path/to/aims.210716_3.scalapack.mpi.x

Congratulations, you have installed FHI-vibes and can start the exercises!