[CP2K-user] [CP2K:21062] Re: How to improve energy convergence?

[Hana]

Hi Frederick,

Thanks for all your help. I'll check them all.

On Monday, January 13, 2025 at 8:32:22 AM UTC-6 Frederick Stein wrote:

> Dear Hana,
> Maybe some of the other users/developers are of better help. From the 
> manual, you will find the following parameters:
> - REL_CUTOFF (higher values increase the accuracy)
> - parameters in the DFT/QS section
> - parameters in the SUBSYS/KIND section (especially  LEBEDEV_GRID and 
> RADIAL_GRID for the integration grids)
>
> In the user group, there is the following interesting conversations:
> https://groups.google.com/g/cp2k/c/FUvjXq9RvWY
>
> Best,
> Frederick
>
> Hana schrieb am Donnerstag, 9. Januar 2025 um 21:10:04 UTC+1:
>
>> Dear Frederick,
>>
>> Thanks for you response. I checked the convergence of EPS_DEFAULT and it 
>> does converge under the defined threshold (1.0E-12). Also removing  
>> EPS_PGF_ORB didn't help much. Do you have other suggestions? Thanks!
>>
>> On Tuesday, January 7, 2025 at 2:22:11 AM UTC-6 Frederick Stein wrote:
>>
>>> Dear Hana,
>>> Can you check  the convergence of EPS_DEFAULT (and remove EPS_PGF_ORB)? 
>>> The error in total energies is at the order of SQRT(EPS_DEFAULT) which is 
>>> the order of magnitude of your deviations.
>>> Best,
>>> Frederick
>>>
>>> Hana schrieb am Dienstag, 7. Januar 2025 um 05:14:19 UTC+1:
>>>
>>>> Hello,
>>>>
>>>> I am working on a system consisting of EMIM and NTF2 ions. I am trying 
>>>> to perform convergence test on the total energy of the system. Using the 
>>>> GAPW method, the energy converges only up to the fourth decimal and this 
>>>> convergence happens around a cutoff of 800 Ry. I had read in the forum that 
>>>> GAPW is supposed to lower the required cutoff, but there seems to be an 
>>>> issue in my case. I would appreciate it if you could take a look and let me 
>>>> know about any ways to improve this convergence.
>>>>
>>>> 800     -311.670573521991457
>>>> 700     -311.670595504244886
>>>> 600     -311.670574077220238
>>>> 500     -311.670578743875410
>>>> 440     -311.670607726234607
>>>> 420     -311.670640376258746
>>>> 400     -311.670594145176324
>>>> 380     -311.670596179369568
>>>> 360     -311.670587449418463
>>>>
>>>> Thank you
>>>>
>>>>
>>>>

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