[CP2K-user] [CP2K:19657] Inorganic optimization SCF convergence

[nat zip]

Hello Jürg,

Thank you for reaching out. After changing EPS_DEFAULT, I found that RMS
Gradient was 0.58E-3 and restarted with DIIS. The SCF calculations begin to
converge, but the calculation ends once 200 optimization steps are reached.
Should I increase MAX_ITER or attempt a GEO_OPT first?

Best regards,
Kyle

On Tue, Dec 12, 2023 at 10:02 AM Jürg Hutter <hutter at chem.uzh.ch> wrote:

> Hi
>
> I would
> 1)  set EPS_DEFAULT 1.E-12
> 2) run a maximum of 50 SCF steps  e.g. 20 x 2 (inner/outer SCF)
> 3) If your gradient at the end of the first unconverged SCF is small
>      enough, e.g. 0.001, restart with DIIS method.
> 4) if nothing works, try first some GEO_OPT steps with EPS_SCF 1.E-6 or
>     even higher, then switch back for final optimization.
>
> regards
> JH
>
> ________________________________________
> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of nat zip <
> natzip8001 at gmail.com>
> Sent: Tuesday, December 12, 2023 3:25 AM
> To: cp2k
> Subject: [CP2K:19648] Inorganic optimization SCF convergence
>
> Hello all,
>
> I am having trouble getting an inorganic supercell of LaCl to optimize. I
> have tried using diagonalization, DIIS and CG minimizers with OT, and
> varying ALPHA and EPS_SCF. It is important to note that the system is +1
> charge due to a missing Cl atom. None of the SCF iterations converge before
> reaching 300 steps. Thank you for any suggestions.
>
> Best regards,
> Kyle
>
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