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

[Anton Kudelin]

Dear Kavita,

There is no need in the outer loop if SCF converges quickly. Feel free to 
experiment with your input, try, for instance, direct mixing or Broyden's 
scheme, and you may achieve even faster convergence.

Happy calculations,
Anton K.

четверг, 20 декабря 2018 г., 19:44:38 UTC+3 пользователь Kavita написал:
>
> 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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