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

[Kavita]

Dear Anton,
 
                Thanks a lot, it was really helpful.

I have one more silly question which I would like to ask, I'm a bit 
confused whether I have used PBC in my calculations or not, so could you 
please look at my input file and tell me whether I have implemented PBC or 
not. I saw two section's for PBC one in DFT POISSON and other in SUBSYS CELL 
which caused the confusion.

Thanks and Regards,
Kavita

On Friday, December 21, 2018 at 12:02:11 AM UTC+5:30, Anton Kudelin wrote:
>
> 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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