[DFTB-Plus-User] append geometries

[Morteza Chehel Amirani]

I see. Can I still use the old-style optimizers in the 21.2 version? If so,
is it used as described in the manual or I need to use it differently?


Sincerely,
Morteza


On Sat, May 21, 2022 at 11:49 PM Benjamin Hourahine <
benjamin.hourahine at strath.ac.uk> wrote:

> Hello Morteza,
>
> If you can wait a few days, it will be in the 22.1 release and
> documentation. Or you could compile the code from the main github
> repository.
>
> Alternatively, the old-style optimisers (so all of the other ones than
> GeometryOptimization) supported this option in 21.2.
>
> Regards
>
> Ben
>
>        Dr. B. Hourahine, SUPA, Department of Physics,
>      University of Strathclyde, John Anderson Building,
>              107 Rottenrow, Glasgow G4 0NG, UK.
>      +44 141 548 2325, benjamin.hourahine at strath.ac.uk
>
> 2013/4 THE Awards Entrepreneurial University of the Year
>        2012/13 THE Awards UK University of the Year
>
>     The University of Strathclyde is a charitable body,
>          registered in Scotland, number SC015263
> ------------------------------
> *From:* DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de>
> on behalf of Morteza Chehel Amirani <morteza.amirani at gmail.com>
> *Sent:* 21 May 2022 18:17
> *To:* User list for DFTB+ related questions <
> dftb-plus-user at mailman.zfn.uni-bremen.de>
> *Subject:* Re: [DFTB-Plus-User] append geometries
>
> Hello Ben
>
> Ther version I have is 21.2 . Is the flag added to the manual? Do you mind
> letting me know how to add the flag to the code? thanks
>
>
> Sincerely,
> Morteza
>
>
> On Sat, May 21, 2022 at 9:12 PM Benjamin Hourahine <
> benjamin.hourahine at strath.ac.uk> wrote:
>
> Hello Morteza,
>
> Do you mean for the new geometry drivers and which code version are you
> testing?
>
> GeometryOptimization had this option recently added:
>
> https://github.com/dftbplus/dftbplus/pull/1024
> <https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fdftbplus%2Fdftbplus%2Fpull%2F1024&data=05%7C01%7Cbenjamin.hourahine%40strath.ac.uk%7C2118a51608894b09d9c308da3b4ddcac%7C631e0763153347eba5cd0457bee5944e%7C0%7C0%7C637887503567346363%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=jaS4524IkeI%2BAnS9u1JFKfLmTn9lCOpJXcCP6USMjT0%3D&reserved=0>
>
> Regards
>
> Ben
>
>        Dr. B. Hourahine, SUPA, Department of Physics,
>      University of Strathclyde, John Anderson Building,
>              107 Rottenrow, Glasgow G4 0NG, UK.
>      +44 141 548 2325, benjamin.hourahine at strath.ac.uk
>
> 2013/4 THE Awards Entrepreneurial University of the Year
>        2012/13 THE Awards UK University of the Year
>
>     The University of Strathclyde is a charitable body,
>          registered in Scotland, number SC015263
> ------------------------------
> *From:* DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de>
> on behalf of Morteza Chehel Amirani <morteza.amirani at gmail.com>
> *Sent:* 21 May 2022 14:45
> *To:* User list for DFTB+ related questions <
> DFTB-Plus-User at mailman.zfn.uni-bremen.de>
> *Subject:* [DFTB-Plus-User] append geometries
>
> CAUTION: This email originated outside the University. Check before
> clicking links or attachments.
> Hello all,
>
> It seems the Append Geometries feature is not implemented in the new
> version of dftb+. Is there any way to save the geometries during the
> geometry optimization task?
>
> Sincerely,
> Morteza
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