[CP2K-user] How to use DIIS converger?

mdsimula... at gmail.com mdsimula... at gmail.com
Sun Apr 28 13:51:52 UTC 2019


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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