[CP2K-user] [CP2K:17750] Re: Cell size in GEO OPT for a cluster or molecule

[Niharendu Choudhury]

Dear Dr. Watkins,
Thanks for your advice. Is there any standard input file available?

Regards
N Choudhury

On Fri, Sep 23, 2022 at 8:03 PM Matt Watkins <mattwatkinsuk at gmail.com>
wrote:

> You want to have all the electron density decaying to ~0 around the
> molecule before it repeats, normally requires about 5A of space beyond the
> atom position. You want the cell to be large enough that there are no major
> electrostatic interactions between images. 15A^3 is normally quite
> sufficient - bigger if your molecule is bigger.
> You can also run non-periodically using psolver wavelet and periodic none
> n the poisson section and periodic none in you cell section.
> Matt
>
> On Saturday, 17 September 2022 at 07:53:41 UTC+1 nihar... at gmail.com wrote:
>
>> Dear all,
>> Greetings to all from Mumbai, India.
>> What should be the cell size relative to cluster/molecule size
>> when GEO OPT is carried out using CP2K. Any thumb rule?
>>
>> Niharendu Choudhury
>>
>>
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-- 
---------------------------------------------------------
Dr. Niharendu Choudhury
Scientific Officer
Theoretical Chemistry Section
Chemistry Group
Bhabha Atomic Research Centre
Mumbai- 400 085, India.
---------------------------------------------------------
Ph: Off: +91-22-2559 5015
Home  : +91-22-2552 7832
Official email: nihcho at barc.gov.in

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