[DFTB-Plus-User] Bands question from a new user

[Alex.Durie]

Dear experts,


I am trying to generate the bandstructure of fcc Co, with a plot per each spin.

The outputted bandstructure appears wrong, and so I think I must be setting this problem up incorrectly. Please advise where I am going wrong.


Input files below.


Many thanks,


Alex Durie

PhD student

The Open University

United Kingdom


geo.gen

------------------------------------------

1  F
Co
 1 1    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
 0.000 0.000 0.000
 1.8050235 1.8050235 0.0000000
 0.0000000 1.8050235 1.8050235
 1.8050235 0.0000000 1.8050235

------------------------------------------

Geometry = GenFormat {   #scc run
  <<< geo.gen
}

Driver = ConjugateGradient {
  MovedAtoms = 1:-1
  MaxForceComponent = 1E-4
  MaxSteps = 100
  OutputPrefix = "geom.out"
}

Hamiltonian = DFTB {
  SCC = Yes
  OrbitalResolvedSCC = Yes
  SlaterKosterFiles = {
    Co-Co = "Co-Co.skf"
  }
  MaxAngularMomentum {
    Co  = "d"
  }
  SpinPolarisation = Colinear {
    UnpairedElectrons = 3
    RelaxTotalSpin = Yes
  }
  SpinConstants {
    Co {
           -0.016 -0.012 -0.003
           -0.012 -0.033 -0.001
           -0.003 -0.001 -0.016
    }
  }
  Filling = Fermi {
    Temperature [Kelvin] = 0.0
  }
  KPointsAndWeights = SupercellFolding {
    16 0 0
    0 16 0
    0 0 16
    0.5 0.5 0.5
  }
}
------------------------------------------


Geometry = GenFormat {  #bands run
  <<< geo.gen
}

Driver = ConjugateGradient {
  MovedAtoms = 1:-1
  MaxForceComponent = 1E-4
  MaxSteps = 100
  OutputPrefix = "geom.out"
}

Hamiltonian = DFTB {
  SCC = Yes
  OrbitalResolvedSCC = Yes
  ReadInitialCharges = Yes
  MaxSCCIterations = 1
  SlaterKosterFiles = {
    Co-Co = "Co-Co.skf"
  }
  MaxAngularMomentum {
    Co  = "d"
  }
  SpinPolarisation = Colinear {
    UnpairedElectrons = 1.472663 #read from output of previous run
    RelaxTotalSpin = Yes
  }
  SpinConstants {
    Co {
           -0.016 -0.012 -0.003
           -0.012 -0.033 -0.001
           -0.003 -0.001 -0.016
    }
  }
  Filling = Fermi {
    Temperature [Kelvin] = 0.0
  }
  KPointsAndWeights = Klines {
    1  0.00 0.00 0.00
    30 0.50 0.00 0.00
    20 0.50 0.25 0.00
    20 0.25 0.25 0.25
    20 0.00 0.00 0.00
  }
}


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