[DFTB-Plus-User] vibrational spectra

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Tue Jun 21 10:06:15 CEST 2011

> I calculated the vibrational spectra by three steps, first, I optmized the structure, second, I calculated the hessian matrix, third, I calculated the vibrational spectra. But for the third step, when I did the dftb+<dftb_in.hsd>test.out calculation, it shows:
> Missing child: Hamiltonian
> Path: dftb_in
> If I put the hamiltonian in the inputfile, it will shows:
> -> The following 2 node(s) had been ignored by the parser:
> (1)
> Path: dftb_in/Hamiltonian/DFTB/DisplayModes
> Line: 10-13 (File: dftb_in.hsd)
> (2)
> Path: dftb_in/Hamiltonian/DFTB/Hessian
> Line: 17-19 (File: dftb_in.hsd)
> -> Code halting due to the presence of errors in dftb_in file.
> How can I modify my inputfile? Thank you.

 You have to use the program modes to calculate the diagonlize the
Hessian, not dftb+.

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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