================================================================================
==
==   Density Functional based Tight Binding with a lot of extensions (DFTB+)    
==
==                          Unofficial release (r3289)
==
==                            (ParserVersion = 3)
==
================================================================================


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

Interpreting input file 'dftb_in.hsd'
--------------------------------------------------------------------------------


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

Starting initialization...
--------------------------------------------------------------------------------
 Contact Upload = T
 Contact Calculation = F
 Use GF solver = T
 Use Poisson solver = T
 N. of contacts=           2
 Initializing gdftb library...
=========================================================================
                             READ PAR.IN
=========================================================================
 Conversion factor Ang/a.u.  0.529177249000000     
 Conversion factor eV/a.u.   27.2113845000000     
 Machine accuracy  2.220446049250313E-016
 Temperature for electronic distribution=  0.000000000000000E+000
 Np=  40  40  25  20
 Contour parameters: LmbMax=  0.500000000000000      N_omega=          35
 Delta for Green's function=  1.000000000000000E-004
 ReadOldSGF= F
 Bias=  0.000000000000000E+000 BiasDir=           3
 DoPoisson= T
 Input PoissonBox=
   20.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   20.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   1.00000000000000     
 MinPoissonGrid (x direction)=  0.300000000000000     
 MinPoissonGrid (y direction)=  0.300000000000000     
 MinPoissonGrid (z direction)=  0.300000000000000     
 PoissAcc=  1.000000000000000E-007
 BulkBoundaryPot= T
 Atomic orbital radius=   7.05000000000000     
 PoissPlane=  0.000000000000000E+000  0.000000000000000E+000
 MaxSCCiter=          30
 BroydenMix=  0.200000000000000     
=========================================================================
 DEVICE SECTION
 atoms =           1           8
 CONTACT #  1
 Atom start =      9
 Atom end =     24
 direction:  3
 ncdim=          16
 Fermi Level=  -8.35865800000000      eV
 mu=  0.000000000000000E+000 V
 CONTACT #  2
 Atom start =     25
 Atom end =     40
 direction: -3
 ncdim=          16
 Fermi Level=  -8.35865800000000      eV
 mu=  0.000000000000000E+000 V
 MOLECULE
 Atom start =      1
 Atom end =      8
 nmdim=           8
  
=========================================================================
Mode:                        Static calculation
Self consistent charges:     Yes
SCC-tolerance:                 0.100000E-07
Max. scc iterations:                    100
Spin polarisation:           No
Nr. of up electrons:            20.000000
Nr. of down electrons:          20.000000
Periodic boundaries:         No
Diagonalizer:                Relativel robust (version 2)
Mixer:                       Broyden mixer
Mixing parameter:                  0.200000
Maximal SCC-cycles:                     100
Nr. of chrg. vec. in memory:            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
********************************************************************************

         iSCC Total electronic   Diff electronic      SCC error    
-------------------------------------------------------------------------
 Poisson Box internally adjusted:
x range=   -10.00000    10.00000  F
y range=    -9.25000    10.75000  F
z range=    -3.35000    10.40000  F
 Mesh details:
 Lx=    20.000  nx= 129   dlx=  0.15625
 Ly=    20.000  ny= 129   dly=  0.15625
 Lz=    13.750  nz=  65   dlz=  0.21484
-------------------------------------------------------------------------
 Memory required for Poisson:   127.686192000000      Mb
 Memory required for bulk potential   8.78644800000000      Mb
Compute bulk potential ...............................   13.72080     sec
Building charge density ..............................   1.080900     sec
Solving Poisson equation .............................   3.466700     sec
 -------------------------------------------------------------------------
 relative error obtained =  9.421629605208780E-008
 number of cycles executed =  8/ 40
 -------------------------------------------------------------------------
Computing Hamiltonian shifts .........................  0.4457000     sec
scfsum:    1   -0.30701603E+01    0.00000000E+00    0.58055951E+00
 Memory required for bulk potential   8.78644800000000      Mb
Read bulk potential ..................................   1.664700     sec
Building charge density ..............................  0.9430000     sec
Solving Poisson equation .............................   3.494800     sec
 -------------------------------------------------------------------------
 relative error obtained =  2.441335035052621E-008
 number of cycles executed =  8/ 40
 -------------------------------------------------------------------------
Computing Hamiltonian shifts .........................  0.7747000     sec
scfsum:    2   -0.30398603E+01    0.30299999E-01    0.36749024E+00
 Memory required for bulk potential   8.78644800000000      Mb
Read bulk potential ..................................   1.846000     sec
Building charge density ..............................   1.097100     sec
Solving Poisson equation .............................   3.398400     sec
 -------------------------------------------------------------------------
 relative error obtained =  4.001117143529770E-008
 number of cycles executed =  8/ 40
 -------------------------------------------------------------------------
Computing Hamiltonian shifts .........................  0.8085000     sec
scfsum:    3   -0.29745115E+01    0.65348813E-01    0.13819138E+00
 Memory required for bulk potential   8.78644800000000      Mb
Read bulk potential ..................................   1.531000     sec
Building charge density ..............................  0.9383000     sec
Solving Poisson equation .............................   4.294700     sec
 -------------------------------------------------------------------------
 relative error obtained =  5.591905112474801E-008
 number of cycles executed =  8/ 40
 -------------------------------------------------------------------------
Computing Hamiltonian shifts .........................  0.5791000     sec
scfsum:    4   -0.30415387E+01   -0.67027195E-01    0.39960674E+00
 Memory required for bulk potential   8.78644800000000      Mb
Read bulk potential ..................................   1.973800     sec
Building charge density ..............................  0.8239000     sec
Solving Poisson equation .............................   3.415300     sec
 -------------------------------------------------------------------------
 relative error obtained =  3.881918396988928E-008
 number of cycles executed =  8/ 40
 -------------------------------------------------------------------------
Computing Hamiltonian shifts .........................  0.5379000     sec
scfsum:    5   -0.29916185E+01    0.49920192E-01    0.90941847E-02
 Memory required for bulk potential   8.78644800000000      Mb
Read bulk potential ..................................   1.940500     sec
Building charge density ..............................  0.9549000     sec
Solving Poisson equation .............................   2.735100     sec
 -------------------------------------------------------------------------
 relative error obtained =  3.466602702279955E-008
 number of cycles executed =  5/ 40
 -------------------------------------------------------------------------
Computing Hamiltonian shifts .........................  0.7107000     sec
scfsum:    6   -0.29917289E+01   -0.11036956E-03    0.89426599E-02
 Memory required for bulk potential   8.78644800000000      Mb
Read bulk potential ..................................   1.815300     sec
Building charge density ..............................   1.040300     sec
Solving Poisson equation .............................   2.578200     sec
 -------------------------------------------------------------------------
 relative error obtained =  3.218142459271648E-008
 number of cycles executed =  6/ 40
 -------------------------------------------------------------------------
Computing Hamiltonian shifts .........................  0.5230000     sec
scfsum:    7   -0.29907688E+01    0.96013499E-03    0.57832848E-03
 Memory required for bulk potential   8.78644800000000      Mb
Read bulk potential ..................................   1.876800     sec
Building charge density ..............................  0.8838000     sec
Solving Poisson equation .............................   1.915000     sec
 -------------------------------------------------------------------------
 relative error obtained =  8.664275763112828E-008
 number of cycles executed =  4/ 40
 -------------------------------------------------------------------------
Computing Hamiltonian shifts .........................  0.6411000     sec
scfsum:    8   -0.29908364E+01   -0.67656188E-04    0.58988577E-04
 Memory required for bulk potential   8.78644800000000      Mb
Read bulk potential ..................................   1.833200     sec
Building charge density ..............................  0.7348000     sec
Solving Poisson equation .............................   1.461900     sec
 -------------------------------------------------------------------------
 relative error obtained =  4.426001371102188E-008
 number of cycles executed =  3/ 40
 -------------------------------------------------------------------------
Computing Hamiltonian shifts .........................  0.4263000     sec
scfsum:    9   -0.29908351E+01    0.13351962E-05    0.22208668E-04
 Memory required for bulk potential   8.78644800000000      Mb
Read bulk potential ..................................   1.433400     sec
Building charge density ..............................   1.025000     sec
Solving Poisson equation .............................   1.546100     sec
 -------------------------------------------------------------------------
 relative error obtained =  3.153285518153163E-008
 number of cycles executed =  3/ 40
 -------------------------------------------------------------------------
Computing Hamiltonian shifts .........................  0.5394000     sec
scfsum:   10   -0.29908376E+01   -0.25587340E-05    0.15711790E-07
 Memory required for bulk potential   8.78644800000000      Mb
Read bulk potential ..................................   2.249000     sec
Building charge density ..............................  0.8343000     sec
Solving Poisson equation .............................  0.5805000     sec
 -------------------------------------------------------------------------
 relative error obtained =  1.229326243298984E-008
 number of cycles executed =  1/ 40
 -------------------------------------------------------------------------
Computing Hamiltonian shifts .........................  0.5901000     sec
scfsum:   11   -0.29908376E+01   -0.10029222E-08    0.65858914E-08
>> Charges saved for restart in charges.bin
 
 Total Energy:                          -2.956526
 Total Mermin free energy:              -2.956526
 ni=           1
 nf=           2
 contacts:  1  2;  bias=   0.00000E+00 V;  current:   0.00000E+00 A
   peak memory allocated:   145.28 Mb
current memory allocated:    17.32 Mb
