NEB calculation with lattice constant change|
- Date: 2020/05/14 06:09
- Name: Yuki S.
- Dear OpenMX Developers,
I would like to investigate the structural phase transition using the NEB method.
This is accompanied with a lattice constant change in the initial and final states.
Therefore, I would like to select a different UnitVectors for the final state from the initial state, but is this possible?