geometry optimization
If you follow this course in sync with the live classes (September-December), then this chapter is your main content for week 5 and week 6 of the fall term (see list of due dates).
Going thoroughly through this chapter, will take you about 2.5h + 2.5h (this chapter is split over two weeks).
In the separate hands-on section (let’s play) you go through the different steps of a geometry optimization process from a practical point of view. There are alternative geometry optimization examples in ‘let’s play’. You may run these calculations if you want, but it is perfectly fine to use the instructions in ‘let’s play’ only as a guide to run the Fe-Al example in the present chapter.