[CP2K-user] [CP2K:17716] DIIS unstable and no convergence

Anton Lytvynenko anton.s.lytvynenko at gmail.com
Tue Sep 20 10:56:48 UTC 2022


19.09.2022 18:25, mdsimula... at gmail.com пише:
> Any ideas what would be causing that?

Whatever. Convergence is often unstable, especially when transition 
metals are present.

1. Check again if your starting geometry is reasonable.

2. Try OT if you can.

3. If not, try to add smearing and/or try to change mixing method 
(kerker_mixing with high beta was very useful in my hands when HOMO-LUMO 
gap was low, try to check).

4. Let us know if it helps.

Btw outer_scf has limited relevance with diagonalization (with OT it 
allows to restart the preconditioner). Anyway, if you put it, please 
make sure that eps_scf in the inner and outer cycles match).

Maybe something is also wrong with your GAPW settings, but I can't check 
this due to lack of experience.



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