Hi, all
I have question about the variable MeshCutoff used in Siesta. I know if I increase the MeshCutoff higher, the results will be more accurate. I am doing a geometry optimization of a given system, sometimes the total energy increase a little (about 0.2 ~ 0.3 eV) when I increase the MeshCutoff, and the optimization is well converged (0.01 eV/Ang). So, in that situation, How could I choose a reasonable value for the total energy of the system? And How could I choose the optimized geometry (the one with lower energy or the one with higher MeshCutoff, which are all well converged)? Any comment or suggestion is appreciated. Best Fei Mao
