[DFTB-Plus-User] Restarting Second Derivatives

[Bálint Aradi]

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/


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