[CP2K-user] [CP2K:18677] Re: Energy convergence issue with the GAPW method

[Marcella Iannuzzi]

Dear Hana, 

I find that a convergence in the µhartree/atom around 400 Ry is not bad.
Do the studies you refer to require better energy resolution? 

Regards
Marcella

On Monday, April 17, 2023 at 8:06:26 PM UTC+2 Hana wrote:

> Hello CP2K Community,
>
> I have a system consisting of one pair of [EMIM]+ and [TFSI]- ions for 
> which I want to perform an energy convergence test. I use the all-electron 
> GAPW method along with 6-311G** basis set and BLYP exchange-correlation 
> functional with DFT-D3 correction and no smoothing. I have set EPS_DEFAULT 
> and EPS_SCF to 1E-12 and 1E-8, respectively. Here are the total energies 
> obtained:
>
> cutoff(Ry)     Total Energy(a.u.)
> 200                 -2172.105218573 
> 400                 -2172.1056897835 
> 600                 -2172.1056642192 
> 800                 -2172.105677308 
> 1000               -2172.1056768808 
> 1200               -2172.1056755387 
> 1400               -2172.1056755104 
> 1600               -2172.1056755094 
>
> Although similar studies (studying ionic liquid and using similar setting) 
> use a cutoff energy around 280-300 Ry, my system seems to converge at much 
> higher cutoff values. My question is if there is any way to improve this 
> result. You can find my input and data files attached.
>
> Thanks,
> Hana
>
>
>

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