[CP2K-user] [CP2K:14857] Re: Severe deformation of structure during geometry optimization

[Matt W]

Wavelet should just work in my experience.

For the dipole correction - In 'other codes' you had to (approximately) 
converge the electronic stucture without correction and then turn it on. 
Just starting a fresh calculation tended to diverge. As I say, not tried in 
CP2K.

On Wednesday, March 3, 2021 at 5:08:55 AM UTC ASSIDUO Network wrote:

> I will look into those things, maybe I will get lucky.
>
> In terms of dipole correction, it's been a nightmare for me to work. I 
> have posted a few questions in this forum about it.
>
> On Tue, Mar 2, 2021 at 6:37 PM Matt W <mat... at gmail.com> wrote:
>
>> I normally use WAVELET poisson solver - then you need Y as the 
>> non-periodic direction (so PERIODIC XZ), the system must be in the centre 
>> of the cell and you need ~5 A vacuum each side to get converged results.
>>
>> The ANALYTIC psolver is also usable for 2D poisson, but it requires a 
>> much bigger cell to converge (~2x), to my knowledge. 
>>
>> Do check that you are converged with cell size if you go these routes. 
>> There is also a dipole correction method available somewhere (I've not 
>> used).
>>
>> Matt
>>
>> On Tuesday, March 2, 2021 at 4:04:03 PM UTC Lucas Lodeiro wrote:
>>
>>> Yes, and in &CELL too, to avoid interaction between slab replicas and 
>>> their electrostatic fields.
>>>
>>> El mar, 2 mar 2021 a las 12:07, Lenard Carroll (<len... at gmail.com>) 
>>> escribió:
>>>
>>>> Just to be 100% clear, are you saying that for the &POISSON section 
>>>> which deals with the electrostatic potential, that I select PERIODIC XY?
>>>>
>>>> On Tue, Mar 2, 2021 at 4:55 PM Lucas Lodeiro <el... at gmail.com> 
>>>> wrote:
>>>>
>>>>> Just a comment, see your electrostatic potential profile. You are 
>>>>> using a periodical slab picture, then when you add a polar molecule, there 
>>>>> is not a flat potential into the vacuum, in that case, disable the 
>>>>> periodicity in this direction or add an electrostatic field to correct it.
>>>>> Also, to check the convergence of your quantities with respect to your 
>>>>> model, you could explore bigger slabs than 6 layers.
>>>>>
>>>>> Regards - Lucas Lodeiro
>>>>>
>>>>> El mar, 2 mar 2021 a las 6:37, ASSIDUO Network (<len... at gmail.com>) 
>>>>> escribió:
>>>>>
>>>>>> Thank you for the quick response.
>>>>>>
>>>>>> I understand what you are saying and it makes total sense to me. 
>>>>>> Thank you for clarifying.
>>>>>>
>>>>>> The 3x3x1 was just to test how my final adsorption energy changes 
>>>>>> when I change various settings, including alpha, beta, kpoints and cutoff. 
>>>>>> I got similar results to the the 5x5x1 case, however the 5x5x1 result was 
>>>>>> more accurate compared to the ltierature.
>>>>>>
>>>>>> On Tuesday, March 2, 2021 at 11:33:40 AM UTC+2 fa... at gmail.com 
>>>>>> wrote:
>>>>>>
>>>>>>> Dear Lenard,
>>>>>>>
>>>>>>> Yes, you have correctly answered your question. For metals you need 
>>>>>>> a quite good sampling of the brillouin zone. Therefore a gamma-point 
>>>>>>> calculation of a 5x5 angstrom unit cell is expected to yield unreasonable 
>>>>>>> results. 
>>>>>>> The fact that you managed to get a good structure with a cutoff of 
>>>>>>> 300 is probably due to a coincidental error cancelling. But as soon as you 
>>>>>>> alter the configuration by adding a CO the error cancelling does not work 
>>>>>>> anymore and the structure becomes unreasonable again.
>>>>>>>
>>>>>>> You should make sure that your quantity of interest is converged 
>>>>>>> w.r.t the size of the k-point grid. 3x3x1still seems small to me, but maybe 
>>>>>>> its already enough for you.
>>>>>>>
>>>>>>> Cheers,
>>>>>>> Fabian
>>>>>>> On Tuesday, 2 March 2021 at 06:42:45 UTC+1 ASSIDUO Network wrote:
>>>>>>>
>>>>>>>> Hi there everyone, I am currently trying to geometry optimize a 
>>>>>>>> stack of Au (111) 2x2 surfaces, specifically by fixing the bottom 3 
>>>>>>>> surfaces and relaxing the top 3.
>>>>>>>>
>>>>>>>> Unfortunately, the top surfaces completely mess up and the final 
>>>>>>>> structure looks bad. When I turn KPOINTS on  (3x3x1 or 5x5x1), it no longer 
>>>>>>>> happens.
>>>>>>>> Finally, when I lower the cutoff to 300, but I leave KPOINTS off, I 
>>>>>>>> get a good optimized geometry, but when I try to perform a CO adsorption 
>>>>>>>> with that optimized structure, it severely deforms as well.
>>>>>>>>
>>>>>>>> Does anyone have a solution to my problem, particularly one that 
>>>>>>>> doesn't change the ELECTRONIC_TEMPERATURE, KPOINTS or CUTOFF. Is it the 
>>>>>>>> need for KPOINTS in a small structure like this that messes up the results?
>>>>>>>>
>>>>>>>> I have attached all my relevant files.
>>>>>>>>
>>>>>>>> Kind regards,
>>>>>>>> Lenard
>>>>>>>>
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