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

Sat Apr 28 10:17:36 CEST 2018

Dear Alessandro,
I am grateful for your help.
Now I have a working code.
Regards
Theodoros

---- Original Message ----
From: "Alessandro Pecchia" 
To: "'User list for DFTB+ related questions'" 
Sent: Sat, Apr 28, 2018, 8:36 AM
Subject: [DFTB-Plus-User] R: R: R: R: negf calculation
	Hi,
	the following works for me:
	git clone -b parallel-negf --single-branch 
git at github.com:aradi/dftbplus.git
(mailto:git at github.com:aradi/dftbplus.git)
	still you have to issue the submodule downloads:
	cd dftbplus

	git submodule update --init --recursive
	Probably you need to register for a github account first.
	NOTE: you should download separately the slako files. Read INSTALL for how
to do this
	NOTE: this is still a beta-version. We are cleaning it up and checking
things. Have a look at doc/manual and the test examples in
test/prog/dftb+/transport for inspiration. 
	Regards,
	Alessandro
	Da: DFTB-Plus-User
[mailto:dftb-plus-user-bounces at mailman.zfn.uni-bremen.de] Per conto di
Theodoros Leontiou
Inviato: venerdì 27 aprile 2018 17:57
A: User list for DFTB+ related questions
Oggetto: Re: [DFTB-Plus-User] R: R: R: negf calculation
	Dear Alessandro
	I am interested for the branch parallel-negf.
	Is it possible to clone into this alone?
	Regards
	Theodoros

	---- Original Message ----
From: "Alessandro Pecchia" 
To: "'User list for DFTB+ related questions'" 
Sent: Fri, Apr 27, 2018, 5:51 PM
Subject: [DFTB-Plus-User] R: R: R: negf calculation
	mpifx is part of dftb+  (is a nice fortran interface to mpi)
	In order to compile the new code you need to follow the instructions in
INSTALL.rst

	Go to line 50. 
	git clone (or download of the sources)

	cd dftbplus

	git submodule update  --init  --recursive
	the latter downloads the submodules mpifx and scalapackfx
	Hope this helps
	Alex
	Da: DFTB-Plus-User
[mailto:dftb-plus-user-bounces at mailman.zfn.uni-bremen.de
(mailto:dftb-plus-user-bounces at mailman.zfn.uni-bremen.de)] Per conto di
Theodoros Leontiou
Inviato: venerdì 27 aprile 2018 16:26
A: User list for DFTB+ related questions
Oggetto: Re: [DFTB-Plus-User] R: R: negf calculation
	Dear Alessandro,
	I have tried to compile the parallel negf version at the link you
suggested at
	https://github.com/aradi/dftbplus (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+ recipes
	http://www.dftbplus.org/fileadmin/DFTBPLUS/public/recipes-negf/html/index.html
(http://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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