[CP2K-user] [CP2K:19556] MOF optimization

[K.AK]

Thank you for your helps, Anton Lytvynenko and Jürg Hutter.


Following your advices, I have reviewed the calculation conditions. I have 
created a new input file, and Could you please verify this?

 I would proceed with the calculation under these conditions. Now, the 
calculation time is approximately 120 s per step.

Also, this is a general question, but what should I do if the calculation 
does not converge in the periodic boundary calculation?


Many thanks,

K.AK

2023年11月23日木曜日 22:07:19 UTC+9 Jürg Hutter:

> Hi
>
> a few general remarks:
>
> For the use of hybrid functionals in PBC, you should use an interaction
> potential with a cutoff (6 Angstrom should be ok).
>
> Make sure that you have enough memory to keep the integrals in core
> (print HF_INFO, set MEMORY).
>
> EPS_SCHWARZ can most likely be set to 1.E-08.
>
> Restart from a GGA wavefunction and set SCREEN_ON_INITIAL_P true.
>
> EPS_DEFAULT 1.E-10 is most likely good enough.
>
> Don't set EPS_FIT and EPS_PGF_ORB, defaults will be good enough.
> Ignore the HFX warning about occupation or follow advice in comment.
>
> REL_CUTOFF should be 60
>
> GAPW with 6-31G basis might not be a good choice. Consider GPW/MOLOPT 
> basis sets. In the latter case use ADMM!
>
> For MOFs I would advice to use vdW corrections.
>
> I don't know what the reason behind the fixed K atom is. But this will 
> cause
> convergence problems in the geometry optimization. It might also
> interfere with CENTER_COORDINATES (why use it for a periodic system?).
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of K.AK <
> kosh... at gmail.com>
> Sent: Thursday, November 23, 2023 10:10 AM
> To: cp2k
> Subject: [CP2K:19549] MOF optimization
>
> Dear experts,
>
> I try to optimize MOF structure by performing periodic DFT calculations.
>
> I have performed the calculations under the periodic conditions of the 
> attached input file.
>
> But, the computation time is very long and the convergence is not good.
>
> Please advise about the cp2k simulation method and input file.
>
> The input files have been attached below.
>
>
> Many thanks,
> K.AK
>
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