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Add transport part of CECAM tutorial
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@aradi
aradi committed Mar 6, 2019
1 parent 9b74238 commit 71d584c
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74 changes: 74 additions & 0 deletions docs/_archives/recipes/transport/carbon2d-trans/agr-nonscc/ideal/2cell_7.gen
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51 changes: 51 additions & 0 deletions docs/_archives/recipes/transport/carbon2d-trans/agr-nonscc/ideal/dftb_in.hsd
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Geometry = GenFormat {
<<< 'device_7.gen'
}

Transport {
Device {
AtomRange = 1 136
FirstLayerAtoms = 1 69
}
Contact {
Id = "source"
AtomRange = 137 272
FermiLevel [eV] = -4.7103
potential [eV] = 0.0
}
Contact {
Id = "drain"
AtomRange = 273 408
FermiLevel [eV] = -4.7103
potential [eV] = 0.0
}
}

Hamiltonian = DFTB {
SCC = No
MaxAngularMomentum = {
C = "p"
H = "s"
}

SlaterKosterFiles = Type2FileNames {
Prefix = "../../slako/"
Separator = "-"
Suffix = ".skf"
}

Eigensolver = TransportOnly{}

}

Analysis = {
TunnelingAndDos {
Verbosity = 101
EnergyRange [eV] = -6.5 -3.0
EnergyStep [eV] = 0.01
Region = {
Atoms = 1:136
}
}
}

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