[DFTB-Plus-User] R: negf calculation

[alessandro.pecchia]

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 thefollowing:
ERROR!-> Missing child: DevicePath: dftb_in/TransportLine: 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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