You don't have any problems with forces.They are naturally oscillating on first CG steps, since you 440 atoms and so many degrees of freedom. But all in all after 30 CG steps you get forces ~0.1 eV/A, which is not that bad. Many more CG steps are usually needed to achieve smaller steps even for much smaller systems.
- [SIESTA-L] Large forces in geometry optimization 赖 林
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