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

[Krack Matthias (PSI)]

Hi Stacey

You can either use „traditional“ diagonalization (&MIXING  on) or orbital transformation (&OT on) for the SCF. These methods are mutually exclusive, i.e. only one of these sections is needed or has to be activated e.g. by “on”. I understand that you want to use OT with DIIS. For OT an &OUTER_SCF section is recommend which updates the preconditioner after a certain number of SCF steps for a faster convergence. Here is a possible revision of your input:

  &SCF
   SCF_GUESS restart # uses atomic guess as fallback if no restart file is available
   EPS_SCF 1.0E-7
   MAX_SCF 31 # maximum number of OT steps for each outer_scf loop
   &OT on
    MINIMIZER DIIS
   &END OT
   &MIXING off
    METHOD BROYDEN_MIXING
    ALPHA 0.4
    NBROYDEN 8
   &END MIXING
   &OUTER_SCF
    MAX_SCF 50 # SCF will stop after 50*31 SCF steps in case the EPS_SCF convergence criterion is not met
   &END OUTER_SCF
  &END SCF

HTH

Matthias

Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von mdsimula... at gmail.com
Gesendet: Sonntag, 28. April 2019 15:52
An: cp2k <cp... at googlegroups.com>
Betreff: [CP2K:11615] How to use DIIS converger?

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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