[DFTB-Plus-User] vibrational spectra
王翠红
cuihong at mail.ustc.edu.cn
Mon Jun 20 16:31:50 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:
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
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