quick start

2 Topics
setting the stage

11 Topics
density functional theory

24 Topics
crystallography

8 Topics
geometry optimization

18 Topics
electronic structure

9 Topics
chemical bonding

7 Topics
elasticity

9 Topics
precision and accuracy

6 Topics
phonons and temperature

4 Topics
band gaps

2 Topics
let’s play!

17 Topics
project

8 Topics
There is more than just regular bulk crystals. Defects in crystals are interesting too. In periodic DFT codes, so-called ‘supercells’ are used to study defects.

These are hands-on instructions to create supercells with various codes:

Once done, let us know how this worked out for you:

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