[CP2K-user] [CP2K:19558] MOF optimization

[Anton Lytvynenko]

Dear K.AK,

Am 23.11.2023 um 15:04 schrieb K.AK:
> Also, this is a general question, but what should I do if the 
> calculation does not converge in the periodic boundary calculation?

I wonder if this question can be answered shortly and via definitive set 
of instructions, it worth a long manual addressing various sources of 
the solution instability.

In your case, you should first start with OT optimizer, it is quite 
robust algorithm and should converge reasonably for your system.

If you see any problems, try to check your geometry first - it can be 
tricky to prepare input files from real CIF data for a number of 
reasons. If there are still problems, please show us the problematic output.

By the way, UiO-66 is a Zr MOF, isn't it? But I can't see Zr atoms in 
your input. Is it correct?

Yours,

Anton


> 2023年11月23日木曜日 22:53:56 UTC+9 Jürg Hutter:
>
>     Hi
>
>     Use GPW not GAPW for this setup.
>     Use DZVP-MOLOPT-SR-GTH for all elements (SR!)
>
>     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 2:48 PM
>     To: cp2k
>     Subject: Re: [CP2K:19556] MOF optimization
>
>     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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