[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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