[CP2K-user] Is there a need to keep the Outer SCF loop?

[Kavita]

Dear all,

           I'm using the following SCF setting's

&SCF
      MAX_SCF 30
      EPS_SCF 1.0E-6
      SCF_GUESS ATOMIC
      &OT
        MINIMIZER DIIS
        PRECONDITIONER FULL_SINGLE_INVERSE
      &END
      &OUTER_SCF
        EPS_SCF 1.0E-6
        MAX_SCF 10
      &END
      &PRINT
        &RESTART OFF
        &END
        &RESTART_HISTORY OFF
        &END
      &END

My question is If my inner SCF loop is converging, then do I need to keep 
that OUTER_SCF section in my input file? What if I erase this section and 
run my calculation's without it? Does it's presence have any effect on the 
results that I will get? My INNER SCF is converging very quickly though.

Best Regards,
Kavita


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