[CP2K-user] [CP2K:21013] Re: How to improve energy convergence?

[Frederick Stein]

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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