[DFTB-Plus-User] Incompatible orbitals in the upload file
n.salami at srbiau.ac.ir
n.salami at srbiau.ac.ir
Thu Feb 13 20:29:06 CET 2014
Dear dftb users
I'm trying to calculate the transport properties of Boron-doped
H-passivated AGNR nanoribon. I have used matsci-0-3 set for the reguired
Slater-Koster files, but after running the device, I have faced to this
error:
" Incompatible orbitals in the upload file "
The input file is listed in the
following, could anyone tell me what's wrong with the calculation ?
input file(dftb_in_hsd.device):
Geometry = GenFormat {
<<< 'AG_x0.05.gen'
}
Transport {
Geometry {
Device {
AtomRange = 1 640
}
Contact {
Id = "drain"
AtomRange = 641 720
}
Contact {
Id = "source"
AtomRange = 721 800
}
}
Task = UploadContacts {
FirstLayerAtoms = 1 81 161 241 321 401 481 561
FermiLevel [eV] = SetForAll {-4.547811}
ContactPotentials {
source = 0.0
drain [eV] = 0.0
}
EnergyRange [eV] = -10.5 0.5
EnergyStep [eV] = 0.02
LDOS = {
ProjectionRange = 1 56
ProjectionRange = 1 28
}
WriteTunneling = Yes
WriteLDOS = Yes
}
}
Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1e-7
MaxAngularMomentum = {
C = "p"
H = "s"
B = "p"
}
SlaterKosterFiles = {
H-H = "H-H.skf"
H-B = "H-B.skf"
B-H = "B-H.skf"
B-B = "B-B.skf"
C-B = "C-B.skf"
B-C = "B-C.skf"
C-H = "C-H.skf"
H-C = "H-C.skf"
C-C = "C-C.skf"
}
Electrostatics = Poisson {
Poissonbox [Angstrom] = 25.0 40.0 30.0
MinimalGrid [Angstrom] = 0.5 0.5 0.5
AtomDensityTolerance = 1e-5
}
Eigensolver = GreensFunction {
FirstLayerAtoms = 1 81 161 241 321 401 481 561
}
Mixer = Broyden {
MixingParameter = 0.02
}
}
Thanks in advance,
Best Regards.
Nadia Salami
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