Download the tutorial material
If you are familiar with
git clone you can simply clone the following repository:
git clone firstname.lastname@example.org:FHI-aims-club/tutorials/phonons-with-fhi-vibes.git
Otherwise, you can download a tarball including all the tutorial material with this link:
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.
- We will use the
210716_3release for this tutorial series. Please download it from here.
- Extract the tarball with:
tar -xzf fhi-aims.210716_3.tgz
- 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:
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!