[CP2K-user] [CP2K:19563] MOF optimization

[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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