[DFTB-Plus-User] R: negf calculation

[Theodoros Leontiou]

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 BlockTransport {    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" 
To: "User list for DFTB+ related questions" 
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  
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: 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 {

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