[DFTB-Plus-User] append geometries

[Benjamin Hourahine]

Yes, as with the manual.

Driver = LBFGS {
AppendGeometries=Yes
}

Should work.

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 20:44
To: User list for DFTB+ related questions <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: Re: [DFTB-Plus-User] append geometries

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<mailto: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<mailto: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<mailto:dftb-plus-user-bounces at mailman.zfn.uni-bremen.de>> on behalf of Morteza Chehel Amirani <morteza.amirani at gmail.com<mailto: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<mailto: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<mailto: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%7C375e86f4556440f0920b08da3b6263bf%7C631e0763153347eba5cd0457bee5944e%7C0%7C0%7C637887591602577073%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=jjfTVBzq%2BEtiL3rTM4MkcXc1S%2F0%2FCvM9iwi5V4%2FgBTA%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<mailto: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<mailto:dftb-plus-user-bounces at mailman.zfn.uni-bremen.de>> on behalf of Morteza Chehel Amirani <morteza.amirani at gmail.com<mailto: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<mailto:DFTB-Plus-User at mailman.zfn.uni-bremen.de>>
Subject: [DFTB-Plus-User] append geometries

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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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