Getting started

In the following we will use DFT (Density Functional Theory) implemented in CP2K to calculate the energy and forces between argon atoms.

Setting up our work environment

First, we will setup our working environment in VSCode. Note that the following tutorials can also be done with another editor of your choice. Open VSCode and select File->Open Folder. Create a new folder for your project and open it.

Then create the following folder structure

|   your-project
|   |---dft
|   |   |---2_body_potential
|   |   |---liquid_argon_85K

In the following we will work with a Jupyter notebook. Todo so, go to the next page Calculating the 2 body potential of Argon using ASE and CP2K and download the ipynb notebook from the end of the page. Place the notebook into your folder dft/2_body_potential, then continue with doing the tutorial Calculating the 2 body potential of Argon using ASE and CP2K.