[DFTB-Plus-User] R: R: negf calculation

[Theodoros Leontiou]

Dear Alessandro,
I have tried to compile the parallel negf version at the link you suggested
at
https://github.com/aradi/dftbplus
However, I get errors which to the best of my knowledge are due to missing
files.
For example I get "*** No rule to make target .... etc etc "  when try to
compile mpifx.
The directory seems to empty of any source files.
Should I be able to compile this code yet? 
I had a look at INSTALL.rsf but the instructions are not for the negf
version.
I appreciate your help and time
Theodoros

---- Original Message ----
From: "Theodoros Leontiou" 
To: "User list for DFTB+ related questions" 
Sent: Thu, Apr 26, 2018, 12:39 PM
Subject: Re: [DFTB-Plus-User] R: R: negf calculation

Dear Alessandro,
I have downloaded the version at the dftb+ website and used the examples
also found there.
These is the same format also discussed at dftb+
recipeshttp://www.dftbplus.org/fileadmin/DFTBPLUS/public/recipes-negf/html/index.html

I will download and try the beta version as you suggested.

Thanks
Theodoros---- Original Message ----
From: "Alessandro Pecchia" 
To: "'User list for DFTB+ related questions'" 
Sent: Thu, Apr 26, 2018, 10:29 AM
Subject: [DFTB-Plus-User] R: R: negf calculation
	Hi,
	I think you are using an old version of the manual or I really have to
look at it (!)
	The definition of the Transport block is outdated.
	You should move FermiLevel in each contact block as well as Potential (one
per contact).

	The energy range must be specified in the block 

	Analysis{ 

	   TunnelingAndDos{ …here… } 

	}
	What version of the code are you using? 

	You could download and test the beta version from github:
	https://github.com/aradi/dftbplus (https://github.com/aradi/dftbplus)
	there is a parallel-negf branch we are currently merging for a forthcoming
official release. 

	We are happy if you can test it and report problems. 
	Alessandro
	 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
(mailto: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 {
	
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