[DFTB-Plus-User] Superfluous data for Spin Constants: does not work with full set of values.

[Diego Guedes Sobrinho]

Dear dftb+ community,

I am trying to calculate a small gold cluster (Au3) with spin polarized by using full spin constants (as reported by Fihey 2015 paper).  However, I'm getting a error as

"-> Superfluous data found.
Path: dftbplusinput/Hamiltonian/DFTB/SpinConstants/Au"

for the spin constant values.

Below, I show my dftb_in.hsd input.
Anyone could help me, please?
Thanks in advance.


Geometry = xyzFormat{
     <<< "initialvesta.xyz"
}

Driver =  LBFGS {
  MovedAtoms = 1:-1
  MaxForceComponent = 1.0E-4
  MaxSteps = 100
  OutputPrefix = "vesta"
  AppendGeometries = No
}

Hamiltonian = DFTB {
  Scc = Yes
  MaxSccIterations = 500
  SccTolerance = 1E-5
  SlaterKosterFiles {
    Au-Au = "auorg-1-1/Au-Au.skf"
  }
  MaxAngularMomentum {
    Au = "d"
 }

 ShellResolvedSpin = Yes
   Filling = Fermi {
        Temperature [K] = 50
   }

Mixer = Anderson {
MixingParameter = 0.1
Generations = 12
InitMixingParameter = 0.1
DynMixingParameters = {
1.0e-2 0.1 # use 0.1 as mixing if more converged that 1.0e-2
# 1.0e-3 0.3 # again, but 1.0e-3
# 1.0e-4 0.5 # and the same
}
DiagonalRescaling = 0.1
  }

SpinPolarisation = Colinear {
UnpairedElectrons = 1.0
RelaxTotalSpin = No
  }
  SpinConstants = {
    Au = {
           -0.01304     -0.01304   -0.00525
           -0.01304     -0.01304   -0.00525
           -0.00525     -0.00525   -0.01082
            }
          }

}
Analysis {
  CalculateForces = Yes
}
ParserOptions {
  ParserVersion = 7
}

--
Prof. Dr. Diego Guedes-Sobrinho
Professor Adjunto em Departamento de Química - UFPR
Centro Politécnico, Setor de Ciências Exatas.
Cx. Postal 19032, CEP 81531-980
Curitiba - PR

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