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

Anton Kudelin archm... at gmail.com
Fri Dec 21 10:30:39 UTC 2018

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
>>>       &OT
>>>         MINIMIZER DIIS
>>>       &END
>>>       &OUTER_SCF
>>>         EPS_SCF 1.0E-6
>>>         MAX_SCF 10
>>>       &END
>>>       &PRINT
>>>         &RESTART OFF
>>>         &END
>>>         &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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