[CP2K-user] [CP2K:19565] MOF optimization

[Anton Lytvynenko]

Dear K.AK,

your SCF convergence is unstable from the very beginning. I would 
question the choice of FULL_ALL preconditioner and DIIS minimizer.

I wonder if DIIS is about to behave well in complicated systems. 
FULL_ALL may be sensitive to ENERGY_GAP parameter, AFAIR.

Have you tried to allow the default OT settings?

Plainly, something like that:

>    &SCF
>       EPS_SCF 1.0E-07
>       &OT
>       &END OT
>       &OUTER_SCF
>          EPS_SCF 1.0E-07
>       &END OUTER_SCF
>     &END SCF
If this does not work, I would first consider change to PRECONDITIONER 
FULL_SINGLE_INVERSE ; MAX_SCF 150 ; LINESEARCH GOLD.

Regards,

Anton

Am 24.11.2023 um 16:40 schrieb K.AK:
> Dear cp2k experts
>
> Thank you for your advice, Anton Lytvynenko.
>
> In this case, CIF file which I used was converted from real CIF to XYZ 
> coordinations by VESTA.
>
> UiO-66 was a miswritten, I would like to optimize different MOF structure.
>
> Also, I have simulated MOF optimization under suggested conditions.
>
> But, the SCF did not converged for 400 cycles.
>
> Could you advice me what I should modify in the input file?
>
> The input and output files have been attached below.
>
> Many thanks,
> K.AK
>
> 2023年11月24日金曜日 0:27:52 UTC+9 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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