================================================================================
==
==           DFTB+ (Density Functional Tight Binding and much more)
==
==                 DFTB++1704 version with quantum transport
==
==                                  based on
==
==                          Unofficial release (r5479)
==
==                            (ParserVersion = 4)
==
================================================================================

********************************************************************************
** Parsing and initializing
********************************************************************************

Interpreting input file 'dftb_in.hsd'
--------------------------------------------------------------------------------
Contacts:
Name of contact 1 : source                                            
   AtomRange           =    136   271
   Temperature         =    -1.000000
   Potential           =     0.073499
   tWideBand           =            F
   LevelSpacing        =     0.000000
   FermiLevel          =    -0.173100
   FermiLevel          =     0.000000
   tWriteSelfEnergy    =            F
   tReadSelfEnergy     =            F
   tWriteSurfaceGF     =            F
   tReadSurfaceGF      =            F
Name of contact 2 : drain                                             
   AtomRange           =    272   407
   Temperature         =    -1.000000
   Potential           =    -0.073499
   tWideBand           =            F
   LevelSpacing        =     0.000000
   FermiLevel          =    -0.173100
   FermiLevel          =     0.000000
   tWriteSelfEnergy    =            F
   tReadSelfEnergy     =            F
   tWriteSurfaceGF     =            F
   tReadSurfaceGF      =            F
Reading SK-files:
  ../../../slako/mio-0-1/C-C.skf
  ../../../slako/mio-0-1/C-H.skf
  ../../../slako/mio-0-1/H-C.skf
  ../../../slako/mio-0-1/H-H.skf
Done.
Vibronic dephasing model


Processed input in HSD format written to 'dftb_pin.hsd'

Starting initialization...
--------------------------------------------------------------------------------
PGRID:ALLPROC: 1 x 1
PGRID:ATOM: 1 x 1
 (negf_init) CONTACT INFO #           1
 Temperature:    0.0000000000000000     
 Potential (with built-in):    7.3498649067268149E-002
 eFermi:  -0.17310034335077659     

 (negf_init) CONTACT INFO #           2
 Temperature:    0.0000000000000000     
 Potential (with built-in):   -7.3498649067268135E-002
 eFermi:  -0.17310034335077659     

 Electro-chemical potentials:  -0.24659899241804473       -9.9601694283508457E-002
 Mode:                         Static calculation
Contact upload:              Yes
Contact calculation:         No
Use Poisson solver:          No
 Self consistent charges:      No
 Spin polarisation:            No
 Nr. of up electrons:            742.000000
 Nr. of down electrons:          742.000000
 Periodic boundaries:          No
 Diagonalizer:                 Transport only (Green's functions)
 Electronic temperature:             0.100000E-07
 Included shells:               C:  s, p
                                H:  s
 Extra options:
--------------------------------------------------------------------------------

********************************************************************************
** Geometry step: 0
********************************************************************************

  Structure info:
  Number of PLs:           2
  PLs coupled to contacts:           2           1


================================================================================
                             COMPUTATION OF TRANSPORT         
================================================================================

 Transport is started
 Number of States = 1484
 Hamiltonian is written to the file H_dftb.mtr
 Overlap is written to the file S_dftb.mtr
 Hamiltonian is red from the file H_dftb.mtr
 Overlap is red from the file S_dftb.mtr
 Löwdin orthogonalization for device only is done! 

 Setting local block diagonal (BD) elastic dephasing model

================================================================================
                           LibNEGF: Current calculation
================================================================================

>>> The Meir-Wingreen transport is started.
INTEGRAL: point # 1/3  CPU= 0  E=-2.38870609E-01
Compute Contact SE ...................................
Computing SGF 001       ..............................   2.20400000     sec
Computing SGF 001       ..............................   2.20099998     sec
......................................................   4.46500015     sec
 SCBA exit succesfully after            4  iterations
 iterative_meir_wingreen is started
 iterative_meir_wingreen is finished
INTEGRAL: point # 2/3  CPU= 0  E=-2.35195677E-01
Compute Contact SE ...................................
Computing SGF 002       ..............................   2.27099991     sec
Computing SGF 002       ..............................   2.19199991     sec
......................................................   4.52400017     sec
 SCBA exit succesfully after            4  iterations
 iterative_meir_wingreen is started
 iterative_meir_wingreen is finished
INTEGRAL: point # 3/3  CPU= 0  E=-2.31520745E-01
Compute Contact SE ...................................
Computing SGF 003       ..............................   2.21900010     sec
Computing SGF 003       ..............................   2.22199988     sec
......................................................   4.50099993     sec
 SCBA exit succesfully after            5  iterations
 iterative_meir_wingreen is started
 iterative_meir_wingreen is finished

>>> The Meir-Wingreen transport is finished.

================================================================================
                            LibNEGF: Current finished
================================================================================
  contacts:   1  2 current:    6.44949E-05 A       
 calc_current done
 TIME program total     CPU:    46.34       Wall:    46.63
