1 Making a DFTB+ calculation

In order to plot the charge distribution or the orbitals in a certain system, you have to execute a DFTB+ calculation for this system first. The calculation must be executed as usual, you just have to make sure, that the options WriteDetailedXML and WriteEigenvectors are turned on.

Below you see the input for the H2O molecule, where the geometry is optimised by DFTB+.

Geometry = GenFormat {
3  C
 O H
     1    1    0.00000000000E+00  -0.10000000000E+01   0.00000000000E+00
     2    2    0.00000000000E+00   0.00000000000E+00   0.78306400000E+00
     3    2    0.00000000000E+00   0.00000000000E+00  -0.78306400000E+00
}

Driver = ConjugateGradient {
  MovedAtoms = Range { 1 -1 }
  MaxForceComponent = 1.0e-4
  MaxSteps = 100
  OutputPrefix = "geom.out"
}

Hamiltonian = DFTB {
  SCC = Yes
  SCCTolerance = 1.0e-5
  SlaterKosterFiles = {
    O-O = "O-O.skf"
    O-H = "O-H.skf"
    H-O = "O-H.skf"
    H-H = "H-H.skf"
  }
  MaxAngularMomentum = {
    O = "p"
    H = "s"
  }
  Filling = Fermi {
    Temperature [Kelvin] = 0.0
  }
}

Options = {
  WriteDetailedXML = Yes
  WriteEigenvectors = Yes
}

ParserOptions = {
  ParserVersion = 3
}

Running DFTB+ for this input, you should obtain the usual results, and additionaly the files detailed.xml and eigenvec.bin. Former contains some information about the calculated system, latter contains the obtained eigenvectors in binary format. Both files are needed by waveplot.