[DFTB-Plus-User] Need help on Transmission (NonSCC transport calculations)

[Mohammad Amir Bazrafshan]

Dear all

I tried to calculate the transmission for a chain of carbon atoms. The
transmission should reach 1 (without spins) but with this input file, I've
got 2. Could you please help me with this?

Geometry = GenFormat {
28  C
C
1    1      0.620548747700      5.000025177000      5.000114453000
2    1      1.862071098000      5.000068603000      5.000144505000
3    1      3.225096136000      5.000045160000      5.000052999000
4    1      4.466628258000      4.999941168000      4.999878302000
1    1      5.829704859700      5.000025177000      5.000114453000
2    1      7.071227210000      5.000068603000      5.000144505000
3    1      8.434252248000      5.000045160000      5.000052999000
4    1      9.675784370000      4.999941168000      4.999878302000
1    1     11.038860971700      5.000025177000      5.000114453000
2    1     12.280383322000      5.000068603000      5.000144505000
3    1     13.643408360000      5.000045160000      5.000052999000
4    1     14.884940482000      4.999941168000      4.999878302000
1    1     16.248017083700      5.000025177000      5.000114453000
2    1     17.489539434000      5.000068603000      5.000144505000
3    1     18.852564472000      5.000045160000      5.000052999000
4    1     20.094096594000      4.999941168000      4.999878302000
1    1     21.457173195700      5.000025177000      5.000114453000
2    1     22.698695546000      5.000068603000      5.000144505000
3    1     24.061720584000      5.000045160000      5.000052999000
4    1     25.303252706000      4.999941168000      4.999878302000
1    1     -4.588607364300      5.000025177000      5.000114453000
2    1     -3.347085014000      5.000068603000      5.000144505000
3    1     -1.984059976000      5.000045160000      5.000052999000
4    1     -0.742527854000      4.999941168000      4.999878302000
1    1     -9.797763476300      5.000025177000      5.000114453000
2    1     -8.556241126000      5.000068603000      5.000144505000
3    1     -7.193216088000      5.000045160000      5.000052999000
4    1     -5.951683966000      4.999941168000      4.999878302000
}

Transport{
  Device{
     AtomRange = 1 12
     FirstLayerAtoms = { 1 }
  }
  Contact{
    Id = "source"
    AtomRange = 13 20
    FermiLevel [eV] = -4.0103
    Potential [eV] = 0.0
    PLShiftTolerance = 0.01
  }
  Contact{
    Id = "drain"
    AtomRange= 21 28
    FermiLevel [eV] = -4.0103
    Potential [eV] = 0.0
    PLShiftTolerance = 0.01
  }
}
Hamiltonian = DFTB{
    SCC = No
    MaxAngularMomentum = {
    C = "p"
    }
    SlaterKosterFiles = Type2FileNames {
    Prefix = "../../../matsci-0-3/"
    Separator = "-"
    Suffix = ".skf"
    LowerCaseTypeName = No
  }
  Solver = TransportOnly{}
}
Analysis = {
  TunnelingAndDos {
    Verbosity = 20
    EnergyRange [eV] = -15  15
    EnergyStep [eV] = 0.01
  }
}

ParserOptions {
  ParserVersion = 10
}

Thanks in advance.
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