[DFTB-Plus-User] R: negf calculation

[Gabriele Penazzi]

Hi Theodoros,

the SiNW was not updated to the latest version, and the syntax was changed
significantly at some point. You can also look at these tutorials
http://www.dftbplus.org/fileadmin/DFTB-Plus/public/tutorials/cecamhp/html/,
which are more recent. If in doubt, look in the manual of the version you
are using.

Gabriele

2018-04-26 9:10 GMT+02:00 Theodoros Leontiou <eng.lt at frederick.ac.cy>:

> Dear Alessandro,
>
> Thanks for your help.  Now the source and drain parts work after removing
> the geometry block
>
> However, I get a new error for the device part:
> ERROR!
> -> Missing child: FermiLevel
> Path: dftb_in/Transport/Contact
>
> Again I am using the input files from the examples.
> I use the following Transport Block
> Transport {
>     Device {
>       AtomRange = 1 600
>     }
>     Contact {
>       Id = "source"
>       AtomRange = 601 720
>     }
>     Contact {
>       Id = "drain"
>       AtomRange = 721 840
>     }
>   Task = UploadContacts {
>     FirstLayerAtoms =  1   61   121   181   241   301   361   421   481
>  541
>     FermiLevel [eV] = SetForAll { -3.112636 }
>     ContactPotentials {
>       source = 0.0
>       drain [eV] = 0.0
>     }
>     EnergyRange [eV] = -6.0  -1.0
>     EnergyStep [eV] = 0.02
>   }
> }
>
> Again many thanks for your help!
>
> Regards
>
> Theodoros
>
>
>
>
> ---- Original Message ----
> *From*: "alessandro.pecchia" <alessandro.pecchia at ismn.cnr.it>
> *To*: "User list for DFTB+ related questions" <dftb-plus-user at mailman.zfn.
> uni-bremen.de>
> *Sent*: Wed, Apr 25, 2018, 11:38 PM
> *Subject*: [DFTB-Plus-User] R: negf calculation
>
> Hi,
>
>  If I interpret correctly the problem is that the Geometry{} block has
> been removed in newest versions, so please remove it from your input. The
> parser expects Device in the Transport block.
> Thanks for signaling this problem.
>
> Regards,
>
> Alessandro
>
>
>
>
> Inviato dal mio dispositivo Samsung
>
>
> -------- Messaggio originale --------
> Da: Theodoros Leontiou <eng.lt at frederick.ac.cy>
> Data: 25/04/18 8:05 PM (GMT+01:00)
> A: dftb-plus-user at mailman.zfn.uni-bremen.de
> Oggetto: [DFTB-Plus-User] negf calculation
>
> Dear dftb+ specialist
>
> I am trying to do my first dftb+ negf calculation.
> However, I get an error I don't know how to resolve.
>
> I am running a test using the input files provided for the Silicon
> nanowire
> example. When I try to calculate the contact hamiltonian I get the
> following:
>
> ERROR!
> -> Missing child: Device
> Path: dftb_in/Transport
> Line: 6-23 (File: dftb_in.hsd)
>
> What is the meaning of the above error message?
>
> I am grateful for your help
>
> Regards
>
> Theodoros
>
> ps: I am attaching my input file below
>
>
> ####### BEGINNING OF INPUT FILE ##########################
> Geometry = GenFormat {
> <<< 'SiNW.gen'
> }
>
>
> Transport {
>   Geometry {
>     Device {
>      AtomRange = 1 600
>     }
>     Contact {
>       Id = "source"
>       AtomRange = 601 720
>     }
>     Contact {
>       Id = "drain"
>       AtomRange = 721 840
>     }
>   }
>   Task = ContactHamiltonian{
>   ContactId = "source"
>   }
> }
>
>
> Driver = {}
>
> Hamiltonian = DFTB {
>   SCC = Yes
>   SCCTolerance = 1e-7
>   MaxSCCIterations = 20
>   MaxAngularMomentum = {
>     Si ="p"
>     H = "s"
>   }
>
>   Filling = Fermi {
>     Temperature [Kelvin] = 0
>   }
>
>   SlaterKosterFiles = Type2FileNames{
>     Prefix = "/home/leontiou/Dropbox/research/tight_binding/dftb+/
> dftb+mpi-negf.r4732/examples/SiNW/"
>     Separator = "-"
>     Suffix = ".skf"
>   }
>
>   KpointsAndWeights = SupercellFolding{
>     8 0 0
>     0 1 0
>     0 0 1
>     0.50 0.0 0.0
>   }
>
> Electrostatics = GammaFunctional {}
> Eigensolver = DivideAndConquer{}
>
>
> }
>
> ################ END OF INPUT FILE ##########################
>
>
>
>
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-- 

-- 
Gabriele Penazzi
mobile: +45 51894907
skype: gabriele.penazzi
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