UT theoretical chemistry code forum

Dear Graeme... thanks for the reply. But my question, in a nutshell, was is it possible to relax the intermediate structures only in terms of atomic positions with a predefined/known lattice parameters (even for the intermediate steps).

1. I have a known parent (initial) structure and a known product (final) structure; i.e. lattice parameters and atom positions are known for both. 2. Energy of the final structure is always slightly higher than the energy of the initial structure. 3. During the transition: i. Initial and final ...