[DFTB-Plus-User] append geometries

[Morteza Chehel Amirani]

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
>
> 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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