exc!ting
exciting
a full-potential all-electron package implementing linearized augmented planewave methods

exciting Jupyter Tutorials

Together with the exciting neon release, we provide the first tutorials in an executable format using Jupyter notebooks. Before getting started, please follow the instructions specified in Installation of the excitingJupyter Tutorial Environment.

After downloading and compiling exciting, the tutorials can be found in the directory:

$EXCITINGROOT/tools/excitingjupyter/excitingjupyter

You can also view the tutorials or download the newest version of the notebooks by clicking on the    buttons below.

Note: The colors of the input elements and attributes are reversed compared to those in the Wikidot tutorials. As such, elements are shown using the color green and attributes using the color blue within the Jupyter notebooks.

The plots generated within the interactive notebooks can be viewed using Jupyter by navigating to the respective running directory and clicking on the PNG files created by running the plot scripts.

 

Tutorials describing basic features are indicated by【b】.

Tutorials describing advanced features are indicated by【a】.

 

 READ BEFORE STARTING

【b】 Installation of the excitingJupyter Tutorial Environment

 

 GETTING STARTED

【b】 Download and compile exciting
【b】 How to start an exciting calculation   
【b】 Simple convergence tests  
【b】 Electronic band-structure and density of states  
【a】 Understanding the exciting species files

 

 GROUND STATE

【b】 Exchange-correlation functionals  
【b】 Spin-polarized calculations for bcc Fe   
【b】 Spin-orbit coupling  
【b】 Hybrid-functional calculations 
【a】 Low dimensional systems 

 

 EXCITED STATES

【a】Optical spectra from fastBSE   

 

 TOOLS AND PACKAGES

【b】 Basic usage of excitingtools