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Preparations

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. We will use the 210716_2 release for this tutorial series. Please download it from here.
  2. Extract the tarball with: 
    tar -xzf fhi-aims.210716_2.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.

How to install i-PI

The easiest way to get i-PI is using pip package manager:

    pip install i-pi

A full manual of the i-PI program with a description of all flags is found in this link. Find much more information about the i-PI code in its webpage.

Another, more flexible way to get i-PI is to clone its Git repository. Thus you obtain more control over the source code, which is not needed for this tutotial, but may be useful in practice.

  1. Prerequisites: Python version >=3.6 and Numpy

  2. Clone the i-PI repository:

    git clone https://github.com/i-pi/i-pi.git

  3. Source the environment settings file env.sh as:

    source env.sh

    It is useful to put this line in your .bashrc or another settings file if you always want to have i-PI available.