[CP2K-user] Convergence of OT with transition metals

[Fabian Ducry]

Dear Nick,

I typically use something like this (for HfO2, TiO2 etc.)

      EPS_SCF 1.0E-6
      MAX_SCF 30
      &OT
        PRECONDITIONER FULL_SINGLE_INVERSE
        ALGORITHM IRAC
        ENERGY_GAP 0.5
        MINIMIZER DIIS
      &END OT
      &OUTER_SCF
         EPS_SCF 1.0E-6
         MAX_SCF 20
      &END OUTER_SCF

In my experience this is a good compromise between accuracy and speed, e.g. 
for MD. If you need more accurate forces, e.g. CELL_OPT comment the 
following two lines out
!        ALGORITHM IRAC
!        ENERGY_GAP 0.5

You should compare this to GC to make sure this works for your system.
      EPS_SCF 1.0E-6
      MAX_SCF 30
      &OT
        PRECONDITIONER FULL_SINGLE_INVERSE
        MINIMIZER GC
        LINESEARCH 3PNT
      &END OT
      &OUTER_SCF
         EPS_SCF 1.0E-6
         MAX_SCF 20
      &END OUTER_SCF

I hope this helps,
Fabian
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