[CP2K-user] [CP2K:19579] MOF optimization

[K.AK]

Dear cp2k experts

Thank you for your reply, Gupta Dhananjay.

I would try to change CIF to XYZ by mercury etc.software, and I simulated 
it.

Also, under previous conditions, SCF did not converge, and energy change 
was approximately -1.0E-07-1.0E06.

The input and output files (Default conditions & FULL_SINGLE_INVERSE )have 
been attached below.

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27日月曜日 2:04:58 UTC+9 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, <kosh... 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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