[CP2K-user] [CP2K:19575] MOF optimization

[Anton Lytvynenko]

Dear K.AK,

Please show us the output of these two efforts.

Anton

Am 26.11.23 um 07:31 schrieb K.AK:
> Dear cp2k experts
>
> Thank you for your help, Anton Lytvynenko.
>
> Now, I simulated MOF cell under the default conditions.
>
> But, SCF did not converged, and energy change was approximately -1.0E-07-1.0E06.
>
> Also, under the suggested conditions (PRECONDITIONER FULL_SINGLE_INVERSE ; MAX_SCF 150 ; LINESEARCH GOLD), SCF did not converged, and energy change was approximately -1.0E06.
>
> Could you advice me what I should modify in the input file? Should I change the cell structure and how do I modify it?
>
>
> Many thanks,
> K.AK
>
> 2023年11月25日土曜日 4:03:28 UTC+9 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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