Introduction

This notebook was written by Janine George (E-mail: janine.george@uclouvain.be Université catholique de Louvain, https://jageo.github.io/).

This notebook shows how to plot Crystal Orbital Hamilton Population (COHP) and projected densities of states calculated with the Local-Orbital Basis Suite Towards Electronic-Structure Reconstruction (LOBSTER) code. Furtheremore, the classes Icohplist and Charge to evaluate ICOHPLIST.lobster and CHARGE.lobster are explained. See http://www.cohp.de for more information. The code to plot COHP and evaluate ICOHPLIST.lobster in pymatgen was started Marco Esters and Anubhav Jain and extended by Janine George. The classes to plot DOSCAR.lobster, and to evaluate CHARGE.lobster were written by Janine George.

Written using:

How to plot COHPCAR.lobster

get relevant classes

get a completecohp object to simplify the plotting

plot certain COHP

You have to search for the label of the COHP you would like to plot in ICOHPLIST.lobster

add several COHPs

focus on certain orbitals only

How to evaluate ICOHPLIST.lobster

get relevant classes

read in ICOHPLIST.lobster and get Icohpcollection object

get interesting properties from ICOHPLIST.lobster

How to plot DOSCAR.lobster:

get relevant classes

read in DOSCAR.lobster and get structure object for later

plot total density of states

plot DOS projected on s, p, and d orbitals for certain element

plot DOS for cetain sites and orbitals