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

[Kavita]

Dear Anton,

                 That's great. Thanks for the advice.

Best,
Kavita

On Friday, December 21, 2018 at 4:00:40 PM UTC+5:30, Anton Kudelin wrote:
>
> CP2K uses PBC until the opposite is specified explicitly. You're right, 
> the input for a non-periodic run is hidden under &POISSON and &CELL 
> sections: the keyword PERIODIC should be set as NONE.
>
> As for you input file, all seems to be correct, but the construction of 
> PBE0 via &HF section is way less optimal than by the use of LIBXC 
> (XC_HYB_GGA_XC_PBEH). Consider switching.
>
> пятница, 21 декабря 2018 г., 12:36:15 UTC+3 пользователь Kavita написал:
>>
>> 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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