================================================================================
==
==   DFTB+ (Density Functional Tight Binding and much more)
==
==                            Unofficial release (r)
==
==                            (ParserVersion = 4)
==
================================================================================

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

Interpreting input file 'dftb_in.hsd'
--------------------------------------------------------------------------------
***  Converting input from version  3 to version  4 ...
***  Done.

Reading SK-files:
  Si-Si.skf
  Si-H.skf
  H-Si.skf
  H-H.skf
Done.


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

Starting initialization...
--------------------------------------------------------------------------------
PGRID:ALLPROC: 1 x 1
PGRID:ATOM: 1 x 1
Poisson parallelized on 1 nodes
 Atomic density tolerance:   -13.322568219481409     
 Atomic density cutoff:    13.322568219481409      a.u.
 Input PoissonBox=   20.0000   20.0000    1.0000  A
 PoissAcc=   9.9999999999999995E-008
 Bulk Boundary Potential:    Yes
 Atomic cutoff radius=   7.0499999999999998      A

CENTRAL REGION
 Atom start - end =      1     8

 (poiss_init) CONTACT INFO #           1
CONTACT #  1
 Atom start - end =      9    24
 direction:  3
 Fermi Level=  -8.3586580000000001      eV
 mu=   0.0000000000000000      V

 (poiss_init) CONTACT INFO #           2
CONTACT #  2
 Atom start - end =     25    40
 direction: -3
 Fermi Level=  -8.3586580000000001      eV
 mu=   0.0000000000000000      V

>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
 INIT MPI-NEGF ON           1 NODES
 CPU           0 READY
 PRINTING CPU: T
 (negf_init) CONTACT INFO #           1
 Temperature:    0.0000000000000000     
 Potential (with built-in):    0.0000000000000000     
 eFermi:  -0.30717503550765674     

 (negf_init) CONTACT INFO #           2
 Temperature:    0.0000000000000000     
 Potential (with built-in):    0.0000000000000000     
 eFermi:  -0.30717503550765674     

 Chemical potentials:  -0.30717503550765674      -0.30717503550765674     
Mode:                        Static calculation
Contact upload:              Yes
Contact calculation:         No
Use Poisson solver:          Yes
Self consistent charges:     Yes
SCC-tolerance:                 0.100000E-07
Max. scc iterations:                    100
Ewald alpha parameter:         0.000000E+00
Spin polarisation:           No
Nr. of up electrons:            20.000000
Nr. of down electrons:          20.000000
Periodic boundaries:         No
Diagonalizer:                Green's Functions (density matrix)
Maximal SCC-cycles:                     100
Electronic temperature:        0.100000E-07
Initial charges:             Set automatically (system chrg:   0.000E+00)
Included shells:             Si:  s
                              H:  s
Extra options:
--------------------------------------------------------------------------------

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

  Structure info:
  Number of PLs:           1
  Interacting PLs:           1           1

  iSCC Total electronic   Diff electronic      SCC error    
=========================================================================
                    SOLVING POISSON EQUATION             
=========================================================================
-------------------------------------------------------------------------
 Poisson Box internally adjusted:
 x range=   -10.00000    10.00000; Periodic:  F
 y range=    -9.25000    10.75000; Periodic:  F
 z range=    -1.17500     8.22500; Periodic:  F
 Mesh details:
 Lx=    20.000  nx= 129   dlx=  0.15625
 Ly=    20.000  ny= 129   dly=  0.15625
 Lz=     9.400  nz=  33   dlz=  0.29375
-------------------------------------------------------------------------
 -------------------------------------------------------------------------
 Relative Poisson Error =   5.2392921035528866E-008
 Number of cycles executed = 10/ 60
 -------------------------------------------------------------------------
*************************************************************************
=========================================================================
                     COMPUTING DENSITY MATRIX      
=========================================================================
CONTOUR INTEGRAL, CPU 0 points 80
*************************************************************************
    1   -0.30608844E+01    0.00000000E+00    0.57161952E+00
=========================================================================
                    SOLVING POISSON EQUATION             
=========================================================================
 -------------------------------------------------------------------------
 Relative Poisson Error =   9.9950443786660142E-008
 Number of cycles executed = 11/ 60
 -------------------------------------------------------------------------
*************************************************************************
=========================================================================
                     COMPUTING DENSITY MATRIX      
=========================================================================
CONTOUR INTEGRAL, CPU 0 points 80
*************************************************************************
    2   -0.30351427E+01    0.25741692E-01    0.36450437E+00
=========================================================================
                    SOLVING POISSON EQUATION             
=========================================================================
 -------------------------------------------------------------------------
 Relative Poisson Error =   5.9338760930018554E-008
 Number of cycles executed = 12/ 60
 -------------------------------------------------------------------------
*************************************************************************
=========================================================================
                     COMPUTING DENSITY MATRIX      
=========================================================================
CONTOUR INTEGRAL, CPU 0 points 80
*************************************************************************
    3   -0.29752907E+01    0.59851968E-01    0.15266866E+00
=========================================================================
                    SOLVING POISSON EQUATION             
=========================================================================
 -------------------------------------------------------------------------
 Relative Poisson Error =   5.6793358689335641E-008
 Number of cycles executed = 11/ 60
 -------------------------------------------------------------------------
*************************************************************************
=========================================================================
                     COMPUTING DENSITY MATRIX      
=========================================================================
CONTOUR INTEGRAL, CPU 0 points 80
*************************************************************************
    4   -0.30256569E+01   -0.50366174E-01    0.33818727E+00
=========================================================================
                    SOLVING POISSON EQUATION             
=========================================================================
 -------------------------------------------------------------------------
 Relative Poisson Error =   3.9511001700727321E-008
 Number of cycles executed = 11/ 60
 -------------------------------------------------------------------------
*************************************************************************
=========================================================================
                     COMPUTING DENSITY MATRIX      
=========================================================================
CONTOUR INTEGRAL, CPU 0 points 80
*************************************************************************
    5   -0.29963802E+01    0.29276725E-01    0.64758674E-01
=========================================================================
                    SOLVING POISSON EQUATION             
=========================================================================
 -------------------------------------------------------------------------
 Relative Poisson Error =   7.0078695008814947E-008
 Number of cycles executed =  9/ 60
 -------------------------------------------------------------------------
*************************************************************************
=========================================================================
                     COMPUTING DENSITY MATRIX      
=========================================================================
CONTOUR INTEGRAL, CPU 0 points 80
*************************************************************************
    6   -0.29941949E+01    0.21853355E-02    0.37773098E-01
=========================================================================
                    SOLVING POISSON EQUATION             
=========================================================================
 -------------------------------------------------------------------------
 Relative Poisson Error =   3.6187802291721690E-008
 Number of cycles executed =  9/ 60
 -------------------------------------------------------------------------
*************************************************************************
=========================================================================
                     COMPUTING DENSITY MATRIX      
=========================================================================
CONTOUR INTEGRAL, CPU 0 points 80
*************************************************************************
    7   -0.29904143E+01    0.37805666E-02    0.13130649E-02
=========================================================================
                    SOLVING POISSON EQUATION             
=========================================================================
 -------------------------------------------------------------------------
 Relative Poisson Error =   5.1048710847836030E-008
 Number of cycles executed =  6/ 60
 -------------------------------------------------------------------------
*************************************************************************
=========================================================================
                     COMPUTING DENSITY MATRIX      
=========================================================================
CONTOUR INTEGRAL, CPU 0 points 80
*************************************************************************
    8   -0.29905312E+01   -0.11690703E-03    0.29544464E-04
=========================================================================
                    SOLVING POISSON EQUATION             
=========================================================================
 -------------------------------------------------------------------------
 Relative Poisson Error =   6.3870670816513725E-008
 Number of cycles executed =  3/ 60
 -------------------------------------------------------------------------
*************************************************************************
=========================================================================
                     COMPUTING DENSITY MATRIX      
=========================================================================
CONTOUR INTEGRAL, CPU 0 points 80
*************************************************************************
    9   -0.29905328E+01   -0.16210956E-05    0.10180396E-04
=========================================================================
                    SOLVING POISSON EQUATION             
=========================================================================
 -------------------------------------------------------------------------
 Relative Poisson Error =   9.3592254172222077E-008
 Number of cycles executed =  3/ 60
 -------------------------------------------------------------------------
*************************************************************************
=========================================================================
                     COMPUTING DENSITY MATRIX      
=========================================================================
CONTOUR INTEGRAL, CPU 0 points 80
*************************************************************************
   10   -0.29905327E+01    0.16394989E-06    0.10692058E-05
=========================================================================
                    SOLVING POISSON EQUATION             
=========================================================================
 -------------------------------------------------------------------------
 Relative Poisson Error =   2.3454273267743241E-008
 Number of cycles executed =  2/ 60
 -------------------------------------------------------------------------
*************************************************************************
=========================================================================
                     COMPUTING DENSITY MATRIX      
=========================================================================
CONTOUR INTEGRAL, CPU 0 points 80
*************************************************************************
   11   -0.29905328E+01   -0.94213006E-07    0.17443978E-06
=========================================================================
                    SOLVING POISSON EQUATION             
=========================================================================
 -------------------------------------------------------------------------
 Relative Poisson Error =   2.8843941798026763E-009
 Number of cycles executed =  2/ 60
 -------------------------------------------------------------------------
*************************************************************************
=========================================================================
                     COMPUTING DENSITY MATRIX      
=========================================================================
CONTOUR INTEGRAL, CPU 0 points 80
*************************************************************************
   12   -0.29905327E+01    0.39890993E-08    0.19057378E-08
>> Charges saved for restart in charges.bin
scc total               CPU:   119.92       Wall:    57.44

 Total Energy:                      -2.9562206470 H
 Total Mermin free energy:          -2.9562206470 H

=========================================================================
                    COMPUTING TUNNELING AND DOS          
=========================================================================

  contacts:   1  2 current:    0.00000E+00 A       
 reduce tunnTot
 reduce ldosTot
 calc_current done
Release Poisson Memory:
   peak memory allocated:    84.02 Mb
current memory allocated:     0.00 bt
Release Negf Memory:
   peak memory allocated:    57.66 kb
current memory allocated:     0.00 bt
program total           CPU:   169.35       Wall:   106.87
