Regarding the significant difference in the results between RMM-DIIS and CG

[Jike.Wang]

Hello,

I used different methods, RMM-DIIS and CG, to calculate the energy of the same structure. After relaxation, completely different structures were obtained. Among them, the structure using CG undergoes a significant deformation, while the structure using RMM-DIIS undergoes a smaller deformation. I would like to know which method is more reliable?

Furthermore, for the method RMM-DIIS to achieve results similar to those of CG, which parameters should be adjusted?

Thanks!
Jike

[merzuk.kaltak]

Dear Jike,

sorry for the late response. Your post fall through the cracks.
Dp you have the POTCAR, KPOINTS and stdout of the runs?
This would help me to spot the reason for the different structures.