[CP2K-user] [CP2K:16282] Re: potential_type for B3LYP, periodic system

[Mozhdeh Mohammadpour]

Hi Matt,

Thanks for your helpful response. 
Yes, I used ' MULTIPLE_UNIT_CELL 3 3 3' to enlarge the box and a  
CUTOFF_RADIUS  of 6. 

Mozhdeh

On Friday, November 5, 2021 at 2:14:44 PM UTC mattwa... at gmail.com wrote:

> Hello. 
> You should use a truncated interaction potential. The short-range 
> potential is normally for the split (erf + erfc) models like HSE.
> Yes, the maximum safe truncation radius will be approximately half the 
> smallest box length - you'll need at least a 10 angstrom box for 
> quantitative work.
> Matt
>
> On Thursday, 4 November 2021 at 16:12:59 UTC mdsimula... at gmail.com wrote:
>
>> Hi,
>>
>> I am interested in this question as well.
>>
>> Thanks,
>> Kenny
>>
>> On Monday, October 11, 2021 at 7:16:40 AM UTC-4 mozhdehmo... at gmail.com 
>> wrote:
>>
>>> Hi, 
>>>
>>> I am trying to optimize alpha glycine with B3LYP. It is supposed to use 
>>> the TRUNCATED or SHORTRANGE type of potential in the HF section. 
>>> 1) I would like to know that which one is is a better choice?
>>> Alpha glycine has a monoclinic unit cell. 
>>>
>>>    &CELL
>>>       ABC  4.9669 11.459 5.4231
>>>       ALPHA_BETA_GAMMA 90.0 114.916 90.0
>>>       SYMMETRY MONOCLINIC
>>>    &END CELL
>>>
>>> 2) Should I use the smallest unit cell parameter for 
>>> choosing CUTOFF_RADIUS?
>>> P.S. Please find my attached input. 
>>>
>>

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