Questions tagged [cp2k]

For questions about (or related to) the software CP2K.

Filter by
Sorted by
Tagged with
15
votes
2answers
832 views

What exactly is the "Optimizer" in CP2K geometry optimization?

I'm just now starting to use the program CP2K, and I am having trouble understanding the difference between the optimizer options (CG, BFGS, LBFGS). I have seen ...