Facing issue while doing geometry optimization

[Kaustubh Pathak]

I am trying to optimize a system which has Mo2C slab and MnCl2 salt. Even after taking the magnetic moment into consideration and applying the OT algorithm, there is no convergence observed for a large number of steps. I am attaching the input file please let me know what needs to be changed so that I can get results.

[Frederick Stein]

Dear Kaustubh,

the MAGNETIZATION keyword is used to provide an initial guess for the magnetization of an atom if SCF_GUESS ATOMIC is used (see https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#CP2K_INPUT.FORCE_EVAL.SUBSYS.KIND.MAGNETIZATION). I am not too experienced with magnetic compounds but IIRC, this value does not need to be too high. So, you may try a smaller value as a guess to push the system to the right direction. You may also check tighter settings (lower EPS_DEFAULT, higher CUTOFF) if this changes the numbers significantly or different settings (other mixing scheme, lower ALPHA). Folks more experienced with this matter may have even other suggestions.

Best,

Frederick