[CP2K-user] [CP2K:19571] MOF optimization

[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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