[CP2K-user] [CP2K:22022] Re: Facing issue while doing geometry optimization

[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

Kaustubh Pathak schrieb am Montag, 5. Januar 2026 um 08:08:33 UTC+1:

> 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.
>

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