The convergence of RFC5|
- Date: 2020/01/02 12:23
- Name: Alisa
- Dear developers,
Sorry for bothering. We have some questions about using RFC5 for geometry optimization and tested it with an interface system. When we used the system with large mismatch (a=11.53, b=3.95, c=29.456; alpha=90, beta=90, gamma=90, mismatch=4.5%) to test, we find that the original structure remains basically unchanged (a=11.72, b=4.05, c=28.95,alpha=89.9 beta=89.9 gamma=90)。But when we used the inteface with small mismatch(a=27.82, b=3.95 ,=29.456; alpha=90 beta=90 gamma=90, mismatch=2.29%), the optimized structure varies greatly(a=28.31, b=4.08, c=28.61; alpha=85.9 beta=89.9 gamma=89.9).
We don't understand why the smaller the lattice mismatch the bigger the distortion of the geometry.