Hello, I want to relax a two dimensional structure decorated with metal using selective dynamics (POSCAR). I have allowed the atom to move only in z direction. But i am not able to reduce the forces. Can anybody tell the correct way of doing the selective dynamics with required INCAR tags?
It wasn’t clear to me why you chose the degree of freedom to be set up this way, nor what your goals are. If I were in your shoes, I would first relax the 2D material to its ground state. Afterward, I’d decorate it, giving full freedom (T T T) to the decorating atoms, and subject the entire system to a new relaxation.
~You could also consider either keeping the 2D material fully fixed or allowing the topmost layer to relax freely (while the decorating atoms are free in both setups).
Hope that helps,
Rgds
If you only allowed atoms to relax along in z direction, forces in x, y are ignored when checking convergence and you don't have to worried about the "big force" since you did not allow atoms relax in x,y direction and forces in x, y of course not reduce.
Have you looked at the structure after an unsuccessful run (when the forces failed to converge)? If the distance between the 2D material surface and the metal atoms have increased substantially, it is possible that the adsorption site you picked on the surface is not favorable. By freezing the XY coordinates, you may be preventing the metal from moving to a more favorable site. You could try putting the metal at different sites on the surface and see which one is most favorable (i.e., gives you the lowest energy). It is also possible that the interaction between your surface and the metal is weak, and requires dispersion corrections.
Gabriel Vinicius, Actually i was trying some calculations related to metal decoration where i was trying that the 2D sheet doesnit sink downwards (region where the metal atom is decorated).
- Badges
- Science topic
- Similar topics
- Methodology
- Research Methodology
- Research Papers