[DFTB-Plus-User] NEGF_MPI: rare DOS results

[matias berdakin]

sorry I forgot to say bye in the last mail

Thanks in advance
Matias Berdakin

2015-11-06 10:18 GMT-03:00 matias berdakin <matiasberdakin at gmail.com>:

> Hi everybody
>
> I'm doing my firsts trials with the DFTB+_NEGF_MPI (after the Tutorial
> examples). I'm computing the DOS and the transmission function (non scc) of
> a conducting carbon nanotube. At  first glance, the overall feature of the
> DOS is what is expected for this system (see attached figure). Nevertheless
>  the result present a series of symmetric spikes that make no sense.
> I can not find the error in the calculation. So an idea is welcome.
> At the end of the message I have pasted the geometry and the dftb_in.hsd
> files.
> [image: Imágenes integradas 1]
> Geometry = GenFormat {
> <<< 'coords_grande.gen'
> }
>
> Transport {
>   Device {
>     AtomRange = 1 240
>     FirstLayerAtoms =  1 121
>   }
>   Contact {
>     Id = "source"
>     AtomRange = 241 480
>     FermiLevel [eV] = -4.602
>     potential [eV] = 0.0
>   }
>   Contact {
>     Id = "drain"
>     AtomRange = 481 720
>     FermiLevel [eV] = -4.602
>     potential [eV] = 0.0
>   }
> }
>
> Hamiltonian = DFTB {
>   SCC = No
>   MaxAngularMomentum = {
>     C = "p"
>   }
>
>   SlaterKosterFiles = Type2FileNames {
>     Prefix = "/mio-1-1/"
>
>     Separator = "-"
>     Suffix = ".skf"
>   }
>
> Eigensolver = GreensFunction {
> ContourPoints = 50 50
> }
>
> Analysis = {
>     TunnelingAndDos {
>       Verbosity = 101
>       EnergyRange [eV] = -7.0 -3.0
>       EnergyStep [eV] = 0.005
>       Region = {
>         Atoms = 1 240
>       }
>     }
> }
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20151106/b8a51ccf/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: localDOS.png
Type: image/png
Size: 7109 bytes
Desc: not available
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20151106/b8a51ccf/attachment.png>