[DFTB-Plus-User] Restarting Second Derivatives

[Bálint Aradi]

Dear Amritpal,

in theory you can apply the splitting also for the born charges and 
their derivatives. Unfortunately, we seemed to have a problem with it, 
which I hopefully fixed here:

https://github.com/dftbplus/dftbplus/pull/1193

You can download the code directly from my branch, if you wish, or in a 
few days from the main branch of the official development version, when 
it had been merged. This will be also part of the next official release 
automatically.

Best regards,

Bálint


On 15.02.23 16:06, Amritpal ghumman wrote:
> Hi Dr. Bálint Aradi
> 
>    Thanks for your nice suggestion.
> 
> Could this type of splitting be applied for calculating born and 
> bornderiv also.
> 
> With Best Regards
> Amritpal Singh
> 
> On Tue, Feb 14, 2023 at 12:46 AM Bálint Aradi <aradi at uni-bremen.de 
> <mailto:aradi at uni-bremen.de>> wrote:
> 
>     Dear Amritpal,
> 
>     you can split Hessian calculations by using the MovedAtoms keyword, e.g.
> 
>     Driver = SecondDerivatives {
>         Atoms = 1:12
>         MovedAtoms = 1:6
>     }
> 
>     would calculate the Hessian for atoms 1-12, by first moving only atoms
>     1-6. Making a second run
> 
>     Driver = SecondDerivatives {
>         Atoms = 1:12
>         MovedAtoms = 7:12
>     }
> 
>     would deliver the second half. By pasting the two hessian files
>     (hessian.out.1-6 and hessian.out.7-12), you would obtain the full
>     Hessian.
> 
>     If you wish to calculate the Hessian only for certain atoms, restrict
>     the calculation via the Atoms option onto the atoms you want to
>     incorporate.
> 
>     Best regards,
> 
>     Bálint
> 
> 
>     On 06.02.23 17:53, Amritpal ghumman wrote:
>      > Hi
>      >
>      > Is it possible to restart second derivative calculations?
>      >
>      > Could you please also share some sample input file for the
>     calculation
>      > second derivatives, and modes in which some of the atoms are
>     fixed and
>      > other are free?
>      >
>      > With Best Regards
>      > Amritpal Singh
>      >
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> 
>     -- 
>     Dr. Bálint Aradi
>     Bremen Center for Computational Materials Science, University of Bremen
>     http://www.bccms.uni-bremen.de/cms/people/b-aradi/
>     <http://www.bccms.uni-bremen.de/cms/people/b-aradi/>
> 
> 
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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