[DFTB-Plus-User] vibrational spectra

[王翠红]

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:

ERROR!
Missing child: Hamiltonian
Path: dftb_in

If I put the hamiltonian in the inputfile, it will shows:
WARNING!
-> 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)
ERROR!
-> Code halting due to the presence of errors in dftb_in file.

How can I modify my inputfile? Thank you.

My inputfiles for the second and the third steps are:

FOR THE SECOND STEP:
Geometry = GenFormat {
3 C
 O H
  1  1   0   -1   0
  2  2   0   0    0.783064
  3  2   0   0   -0.783064
}
Driver = SecondDerivatives{}
Hamiltonian = DFTB {
  SCC = Yes
  SCCTolerance = 1.0e-5
  SlaterKosterFiles = Type2FileNames {
    Separator = "-"
    Suffix = ".skf"
  }
                                  
  MaxAngularMomentum = {             
    H = "s"
    O = "p"
     }                                   
  
    Filling = Fermi {
    Temperature [Kelvin] = 0.0
  }
                                       
}
  
Options = {}
  
ParserOptions = {
  ParserVersion = 4
}
*************************************************
FOR THE THIRD STEP:
# Neededs the equilibrium geometry, at which the Hessian had been calculated
Geometry = GenFormat { 
 <<< geo.gen
}

DisplayModes = {
 PlotModes = -10:-1          # Take the top 10 modes
 Animate = Yes               # make xyz files showing the atoms moving
}

# You need to specify the SK-files, as the mass of the elements is needed
SlaterKosterFiles = Type2FileNames {
  Separator = "-"
  Suffix = ".skf"
}

# Include the Hessian, which was calculated by DFTB+
Hessian = {
  <<< "hessian.out"
}

the geo.gen and hessian.out in the same file with the inputfile.

Best regards,
Cuihong WANG