1 Topic

geometry optimization – geometry: towards the ground state

Computational material scientists (and you in your project as well) often meet the following situation: you know all symmetry aspects of the crystal structure of a material, but you do not know (all) numerical values. For instance, you might know that the compound AB adopts the rocksalt structure, but what is its lattice parameter? Here you learn how to determine such information with your preferred DFT code. There is no need to duplicate all examples, but you will need parts of this procedure to tackle the Fe-Al case in the geometry optimization chapter in part A of the course.

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

Scroll to Top