DFT Geometry Optimization Lab

A stand-in for a Density Functional Theory relaxation run: start from a deliberately poor guess geometry for a water molecule, then step through an iterative gradient-descent optimization that recomputes the electron-density isosurface and total energy at every step, nudging the O–H bond lengths and H–O–H angle downhill on the potential-energy surface until the structure converges on the same equilibrium geometry no matter where it started.