[CP2K-user] [CP2K:11615] How to use DIIS converger?

[Thomas Kühne]

Dear Stacey,

there are multiple applications of DIIS. As it's written now you are using
DIIS as a
directed minimizer (no SCF) in conjunction with the OT method. Instead, I
assume
you want to use DIIS to accelerate the SCF convergence, in which case you
have
to use TD together with PULAY_MIXING. However, my experience of
Pulay_Mixing
is not particularly good when dealing with complicated systems.

Cheers,
Thomas

Am 28.04.2019 um 15:51 schrieb mdsimula... at gmail.com:

Hello,

Is this the correct way to use the DIIS SCF converger?

        &SCF
            SCF_GUESS ATOMIC
            EPS_SCF 1.0E-8
            MAX_SCF 200
            &OT
                MINIMIZER DIIS
            &END OT
            &MIXING  .TRUE.
                METHOD BROYDEN_MIXING
                ALPHA 0.4
                NBROYDEN 8
            &END MIXING
        &END SCF

This section would be located in section: FORCE_EVAL / DFT / SCF / OT

Thanks,
Stacey

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