[CP2K-user] [CP2K:21024] Re: How to improve energy convergence?

[Hana]

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
>>
>>
>>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/dbc98f3a-09e4-439f-9c68-bd97e6bd3ef0n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250109/72f93ea9/attachment-0001.htm>