[CP2K-user] OT for Aluminum Oxide?

MD Simulation mdsimula... at gmail.com
Sat Feb 15 13:58:56 UTC 2020


Does anyone know if the OT method could be used for aluminum oxide 
(Al2O3)?  It seemed a bit slow when I tried it compared to using SMEAR.

Here's my two SCF solving routines, the OT method is slow, ~9s per SCF 
iteration, while the SMEAR method is ~3s per SCF iteration.  Thanks for the 
help.

#### OT
        &SCF
            SCF_GUESS ATOMIC
            EPS_SCF 1.0E-8
            MAX_SCF 200
            &OT ON
                MINIMIZER DIIS
                PRECONDITIONER FULL_SINGLE_INVERSE
            &END OT
            &OUTER_SCF
                MAX_SCF 10
                EPS_SCF 1.0E-8
            &END OUTER_SCF
        &END SCF
####

#### Fast SMEAR
        &SCF
            SCF_GUESS ATOMIC
            EPS_SCF 1.0E-8
            MAX_SCF 200
            ADDED_MOS 10
            &DIAGONALIZATION ON
                ALGORITHM STANDARD
            &END DIAGONALIZATION
            &MIXING  .TRUE.
                METHOD BROYDEN_MIXING
                ALPHA 0.4
                NBROYDEN 8
            &END MIXING
            &SMEAR ON
                METHOD FERMI_DIRAC
                ELECTRONIC_TEMPERATURE [K] 300.0
            &END SMEAR
        &END SCF
####
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