[DFTB-Plus-User] How to get dipole moment in detailed output?

Bhatt, Mahesh M.D.Bhatt at warwick.ac.uk
Mon Nov 19 13:10:03 CET 2012



Hi all,
Here is my input file and last part of detailed.out file. Please let me know which parameter I will have to add in dftb_in.hsd file to get dipole moment in detailed.output file as given in tutorial.

Input file:

Driver = ConjugateGradient {
  LatticeOpt = Yes
  MovedAtoms = 1:-1
 MaxForceComponent = 1E-3
  MaxSteps = 1000
  OutputPrefix = "geom.out"
}

Hamiltonian = DFTB {
  SCC = Yes
  SlaterKosterFiles {
  C-C = "C-C.skf"
  C-H = "C-H.skf"
  H-C = "H-C.skf"
  H-H = "H-H.skf"
  }
  MaxAngularMomentum {
    C = "p"
    H = "s"
  }
  Filling = Fermi {
    Temperature [Kelvin] = 0.0
  }
KPointsAndWeights = {
  1       0       0
  0       1       0
  0       0       1
  0.1    0.1    0.1
}
}

Options {
WriteDetailedXML = Yes
WriteEigenvectors = Yes
}

ParserOptions {
  ParserVersion = 4
}

detailed.out file:

 Total stress tensor
      0.000002236550     -0.000000126114      0.000000015945
     -0.000000126113     -0.000002107341      0.000000002658
      0.000000015464      0.000000002859      0.000000210158

 Total lattice derivs
     -0.000482170893      0.000027163685     -0.000003437925
      0.000044251466      0.000739148625     -0.000000933023
     -0.000009008922     -0.000001660029     -0.000122413283

 Maximal derivative component:       0.588397E-03 au
 Max force for moved atoms::         0.588397E-03 au

 Volume:                             0.663667E+04 au^3
 Pressure:                           0.113122E-06 au     0.332817E+07 Pa

 Geometry converged

Hope for positive response.
Mahesh Bhatt




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