[CP2K-user] [CP2K:19577] MOF optimization

[Gupta Dhananjay]

Dear K.AK,
If possible use any other software to change CIF to XYZ, sometimes VESTA
gives wrong XYZ file (sometimes it happened with me while dealing with
MOFs).

Thanks

On Fri, 24 Nov, 2023, 21:10 K.AK, <koshima02 at gmail.com> wrote:

> 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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