================================================================================
==
==   Density Functional based Tight Binding with a lot of extensions (DFTB+)    
==
==                          Unofficial release (r3170)
==
==                            (ParserVersion = 3)
==
================================================================================


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

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


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

Starting initialization...
--------------------------------------------------------------------------------
Mode:                        Static calculation
Self consistent charges:     Yes
SCC-tolerance:                 0.100000E-07
Max. scc iterations:                    100
Spin polarisation:           No
Nr. of up electrons:             2.000000
Nr. of down electrons:           2.000000
Periodic boundaries:         Yes
Diagonalizer:                Divide and Conquer
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
K-points and weights:           1:  0.000000  0.000000  0.000000     1.000000
Extra options:
--------------------------------------------------------------------------------
 

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

  iSCC Total electronic   Diff electronic      SCC error    
    1   -0.15400785E+01    0.00000000E+00    0.54433515E+00
    2   -0.15660371E+01   -0.25958589E-01    0.33547756E+00
    3   -0.15829716E+01   -0.16934516E-01    0.29750604E-01
    4   -0.15831122E+01   -0.14056268E-03    0.25877404E-02
    5   -0.15831133E+01   -0.10667603E-05    0.70516635E-04
    6   -0.15831133E+01   -0.79298812E-09    0.20967537E-07
    7   -0.15831133E+01    0.44408921E-15    0.15343282E-12
>> Charges saved for restart in charges.bin
 
 Total Energy:                          -1.579619
 Total Mermin free energy:              -1.579619
