[CP2K-user] [CP2K:18674] Energy convergence issue with the GAPW method

[Hana]

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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