[CP2K-user] [CP2K:18897] Increase of the SCF cycles along an AIMD run

[Dune André]

Dear all,

I am facing an issue while running AIMD simulations of a box of ~1000 
atoms. The system is an amorphous MOF made of Fe linked by benzene 
tricarboxylate (named Fe-BTC).

I use PBE functional with DZVP basis set and GTH pseudopotential ; DIIS 
method and FULL_KINETIC preconditioner. I perform the calculation from a 
restart file. The first steps of the MD are quite fast with ~10 SCF steps 
per MD step. But along the AIMD run, the SCF cycles become longer and 
longer (~100 SCF steps per MD step). 

I tried to use other OT method such as CG or other preconditioner such as 
FULL_SINGLE_INVERSE but in both cases the SCF cycles are taking too much 
time and sometimes fail to converge. Besides, FULL_ALL preconditioner is 
too computationally expensive in terms of memory.

Do you have some ideas of the origin of this increase of the SCF cycles? I 
attached the restart file to the message. 

Thanks in advance for your help,

Kind regards,

Dune André

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