[CP2K-user] [CP2K:19628] MOF optimization

K.AK koshima02 at gmail.com
Tue Dec 5 03:05:08 UTC 2023
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cp2k users,

Thank you, Anton Lytvynenko

I would try to simulate the optimization under recommended condition.


Many thanks,
K.AK.


2023年11月28日火曜日 20:32:45 UTC+9 Anton Lytvynenko:

> Dear K.AK,
>
> my recommendation would be to loose the scf convergence tolerance 
> (eps_scf) to 1e-6 instead of 1e-7 (2x times in the input file).
>
> Your output demostrate quite good convergence behavior, actually, and I 
> wonder if you can really benefit from tight scf tolerance.
>
> If you really believe you need so tight convergence, try first to optimize 
> the geometry with 1e-6 and then re-run with 1e-7, but starting from the 
> pre-optimized geometry rather than initial one (poor geometry impairs scf 
> convergence).
>
> Yours,
>
> Anton
>
>
> Am 26.11.2023 um 17:42 schrieb K.AK:
>
> Dear cp2k experts 
>
> Thank you for your reply, Anton Lytvynenko.
>
> The input and output files (Default conditions & FULL_SINGLE_INVERSE )have 
> been attached below.
>
>
> Many thanks,
> K.AK
> 2023年11月27日月曜日 1:23:10 UTC+9 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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>>>>>
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