Dear Users,
I study a certain defect in a crystal, where there are two states
(geometries), say, A and B.
Structure B is a meta-stable state:
- with PW vc-relax I get an optimized B structure;
- structure A total energy is lower than B total energy, and B can in
principle morph into A;
- NEB
Dear Andrii
1) you cannot make a direct comparison between your NEB computed barrier
and the MD-estimated transition temperature. It is not possible (I
believe) to extract an energy barrier from a single MD run. But you can
make several runs at different temperatures, and extract the barrier
