[CP2K-user] [CP2K:16192] Re: potential_type for B3LYP, periodic system

Matt Watkins mattwatkinsuk at gmail.com
Fri Nov 5 14:14:44 UTC 2021

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.

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
>>    &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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