[CP2K-user] [CP2K:19582] MOF optimization
Anton Lytvynenko
anton.s.lytvynenko at gmail.com
Tue Nov 28 11:32:38 UTC 2023
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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