[CP2K-user] Energy convergence failed on large surface system?

[jt Yang]

Hi,

I got a energy converge problem on a surface system.

- system: TiO2 slab with MeCN adsorbed at it, 192 atoms, vaccum layer 20 
angs.
- with `NGRIDS=4, REL_CUTOFF=80, CUTOFF=1200` and NLCC basis, as adviced by 
the post <https://groups.google.com/forum/#!topic/cp2k/GwdlTOVgBYc>, the 
convergence i got is e-5 a.u.
- could I push it to e-6 a.u. with higher `NGRIDS` or `REL_CUTOFF`, is that 
make sense?
- or for a system like this, it's not realistic to that high accuracy?

here is my result:
relcutoff cutoff E a.u. (PBE)
80 600 -4644.229268091786
80 700 -4644.229265371339
80 800 -4644.229242358915
80 900 -4644.229242904181
80 1000 -4644.229242703446
80 1100 -4644.229243509899
80 1200 -4644.229242879066

Best wishes,
jtYang
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