Search found 2 matches

by cbbasak
Sun Aug 21, 2011 5:22 pm
Forum: VTSTTools
Topic: Peculiar application of NEB
Replies: 3
Views: 7899

Re: Peculiar application of NEB

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).
by cbbasak
Mon Aug 08, 2011 3:54 pm
Forum: VTSTTools
Topic: Peculiar application of NEB
Replies: 3
Views: 7899

Peculiar application of NEB

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 ...