[DFTB-Plus-User] Do we need to check for negative frequencies, like in DFT?

[Bálint Aradi]

On 04/26/18 14:30, siddheshwar chopra wrote:
> Dear All, I have used MaxForceComponent [eV/AA]= 1.0e-3, for SCC-DFTB
> ground state optimization. The geometry (molecule) has converged too.
> I used conjugate gradient driver for optimization. I am for the first
> time performing calculations with DFTB, and really wish to confirm if
> it is the global minimum state or not, like in DFT we check with the
> hessian for only +ve frequencies. Any help please. Regards,

Sure, you do everything exactly as in DFT. Just orders of magnitude
faster ;-)

  Best regards,

  Bálint

-- 
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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