[CP2K:9331] Optimizing Geometry AND Unitary cell

[Henrique C. S. Junior]

Dear Thomas, thank you for your kind answer.

On Sat, Aug 26, 2017 at 8:27 PM, Thomas Kühne <tku... at gmail.com> wrote:

> Dear Henrique Junior,
>
> no, range constraints are not possible.
> Beside that I don’t see the point in using
> them, optimization in conjunction with range
> constraints is often rather involved and not
> as easy as it looks at first sight.
>
> Best,
> Thomas Kühne
>
> Am 26.08.2017 um 23:38 schrieb Henrique Junior <henri... at gmail.com>:
>
> Dear colleagues,
> I’m new to CP2K and I’m going to perform a geometric optimization in my
> crystalline structure (to calculate vibrational frequencies, also using
> CP2K). In my geometric optimization, I need to, also, optimize the size of
> my unitary cell BUT I’d like to specify a range in which the cell is
> allowed to expand (or contract, of course). Is this possible? Can someone
> point me to any example?
>
> Thank you for any help.
>
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-- 
*Henrique C. S. Junior*
Industrial Chemist - UFRRJ
M. Sc. Inorganic Chemistry - UFRRJ
Data Processing Center - PMP
Visite o Mundo Químico <http://mundoquimico.com.br>
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