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

[Lucas Lodeiro]

As a first glance, your EPS_DEFAULT is 10⁻⁷ which is too big, I usually use
10⁻¹⁰ at least, or 10⁻¹² for more precise AIMD. Also a good relation
between EPS_DEFAULT and EPS_SCF is to set the last one as the square root
of the former.
All this affects the quality of the forces which dominates the MD... maybe
if you check the geometry of the long SCF frames you could find some weird
bond lengths or unphysical structures which can explain the behaviour.

Regards - Lucas

El lun, 5 jun 2023 a las 14:09, Dune André (<dune.andre at gmail.com>)
escribió:

> 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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