Hello all,

I am currently trying to solve the lattice energies of three phases of a cobalt based MOF that differ based on levels of hydration. I am first geometry optimizing using Forcite and MACE-MP0b as my forcefield which has been successful. I am then using DMol3 geometry optimization to get a snapshot of the lattice energy using DFT. I am using GGA PBE as my functional and using the conditions of  doi.org/10.1002/anie.202302996 for the DMol3 to see the changes in Gibbs Free Energy between the three phases. I have tried to change parameters such as smearing, SCF cycles, and convergence tolerance, and although the convergence graph shows that the last 20-30 cycles give energies within 0.1 Ha of each other, it runs out of iterations and ultimately fails. If anyone has any tips that would help I would really appreciate it!