[DFTB-Plus-User] Restarting Second Derivatives

[Amritpal ghumman]

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> 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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> > DFTB-Plus-User at mailman.zfn.uni-bremen.de
> >
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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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