[CP2K-user] [CP2K:14165] Convergence issue of a guest at host complex

[Lucas Lodeiro]

Hi,

I do not know why this problem occurs, but it is not common (at least for
me) to use so many scf steps... I expect to converge the wavefunction in
200 - 500 steps. Maybe if you change the CG for DIIS optimizer in the OT
section it will be better.
Another thing is the initial configuration, you have some hydrogens of
guest molecule so near to the MOF (some hydrogen or benzene rings). This
situation could complicate the wfc optimization.

regards

El jue., 5 nov. 2020 a las 1:02, Monu Joy (<monuj... at gmail.com>)
escribió:

> Hi there
>
> I am trying to optimize a guest at host complex having 736 atoms where the
> host is a Metal-Organic Framework (HKUST-1) and the guest is a small
> molecule. Since the pristine MOF was already optimized, I froze the MOF
> coordinates and trying to optimize the guest at MOF pore. My inner MAX_SCF
> is 2000 but it's leaving after this 2000 iterations so I am not sure
> whether I am on the right track and I am not that experienced as well. If
> someone can provide some advice, it would be highly appreciated...
>
> Files attached...
> Fingers crossed and thanks in advance!
>
> -Monu
> ======================================
> Monu Joy
> Graduate Student & Teaching Assistant
> *Functional Materials Design & X-ray Diffraction Lab (Office: CAMP 328)*
> Department of Chemistry & Biomolecular Science, Box 5814
> Clarkson University, Potsdam, NY 13699, USA
>
> E-mail: jo... at clarkson.edu | Mob: +1 (315) 323-4313
> Web Page
> <https://www.sites.google.com/site/mycrystchem/contact-me?authuser=0>
> ======================================
>
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