[DFTB-Plus-User] Incompatible orbitals in the upload file

[Gabriele Penazzi]

On 02/13/2014 08:29 PM, n.salami at srbiau.ac.ir wrote:
> 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 "

Hi,
this is related to the electrode calculaittion. Try to calculate the
electrode again.
It's important that the slater koster files are defined consistently in
the two steps.

Gabriele

>
> 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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-- 
Dr. Gabriele Penazzi
BCCMS - University of Bremen

http://www.bccms.uni-bremen.de/
http://sites.google.com/site/gabrielepenazzi/

phone: +49 (0) 421 218 62337
fax: +49 (0) 421 218 62770