[DFTB-Plus-User] Fermi level in DOS and Band calculation

[R.Perez Garcia]

Dear DFTB specialists,

I have a doubt regarding the Fermi Energy. 
It differ in the DOS calculation and in the subsequent calculation for the Band Structure. Which is more likely to be correct in your opinion?
Please let me know if you need any further data.
Best regards: R

DOS:
Geometry = GenFormat {
 <<< "geom.gen"
 }
Driver = {}

Hamiltonian = DFTB {               # DFTB Hamiltonian
        SCC = Yes                        # Use NCC
        SCCTolerance = 1.0e-006            # Tolerance for charge consistence
        MaxSCCIterations = 200           # Nr. of maximal SCC iterations
        Mixer = Broyden {}
        Eigensolver = DivideAndConquer {}
        MaxAngularMomentum = {           # Maximal l-value of the various species
        C = "p"
        H = "s"
        S = "p"
        N = "p"
        O = "p"
        }
        Charge = 0.000
        Dispersion = LennardJones {
        Parameters = UFFParameters {}
        }
        Filling = Fermi {
        Temperature [K] = 100
        }
        SlaterKosterFiles =  Type2FileNames {            # Specifying Slater-Koster files
         Prefix = '/home/morokuma4/rpg/Rodrigo/slko.5425/'
         Separator = ""
         Suffix = ".spl"
         LowerCaseTypeName = Yes
        }
        ReadInitialCharges = No
        KPointsAndWeights = SupercellFolding {
         4 0 0
         0 1 0
         0 0 1
         0.5 0.0 0.0
        }
Analysis {
  ProjectStates {
       Region {
       Atoms = C
       ShellResolved = Yes
       Label = "dos_c"
       }
       Region {
       Atoms = S
       ShellResolved = Yes
       Label = "dos_s"
       }
       Region {
       Atoms = Si
       ShellResolved = Yes
       Label = "dos_si"
       }
       Region {
       Atoms = N
       ShellResolved = Yes
       Label = "dos_n"
       }
       Region {
       Atoms = H
       ShellResolved = Yes
       Label = "dos_h"
       }
       Region {
       Atoms = O
       ShellResolved = Yes
       Label = "dos_o"
       }
       Region {
       Atoms = 249:313 315:320 335 337 342 345:350 357:421 423:428 443 445 450 453:458
       ShellResolved = Yes
       Label = "dos_c_pcbm"
       }
       Region {
       Atoms = 338 354 446 462
       ShellResolved = Yes
       Label = "dos_n_pcbm"
       }
.....
BAND:

Geometry = GenFormat {
 <<< "geom.gen"
 }
Driver = {}
Hamiltonian = DFTB {               # DFTB Hamiltonian
        SCC = Yes                        # Use NCC
        SCCTolerance = 1.0e-006            # Tolerance for charge consistence
        MaxSCCIterations = 1           # Nr. of maximal SCC iterations
        Mixer = Broyden {}
        Eigensolver = DivideAndConquer {}
        MaxAngularMomentum = {           # Maximal l-value of the various species
        C = "p"
        H = "s"
        S = "p"
        N = "p"
        O = "p"
        }
        Charge = 0.000
        Dispersion = LennardJones {
        Parameters = UFFParameters {}
        }
        Filling = Fermi {
        Temperature [K] = 100
        }
        SlaterKosterFiles =  Type2FileNames {            # Specifying Slater-Koster files
         Prefix = '/home/morokuma4/rpg/Rodrigo/slko.5425/'
         Separator = ""
         Suffix = ".spl"
         LowerCaseTypeName = Yes
        }
#       ReadInitialCharges = No
        ReadInitialCharges = Yes
        KPointsAndWeights = Klines {
        1 0.0 0.0 0.0 # 0.0.0
        40 0.5 0.0 0.0 # pi/a
        }
 }
Options = {
#  WriteEigenvectors = No
  WriteEigenvectors = No
  WriteAutotestTag = No
#  WriteDetailedXML = No
  WriteDetailedXML = No
  WriteResultsTag = No
  WriteDetailedOut = Yes
  WriteBandOut = Yes
  AtomResolvedEnergies = No
  RandomSeed = 1
  ShowFoldedCoords = Yes
  RestartFrequency = 0
}
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