|===============================================================================
|
|  DFTB+ release 18.2
|
|  Copyright (C) 2018  DFTB+ developers group
|
|===============================================================================
|
|  When publishing results obtained with DFTB+, please cite the following
|  reference:
|
|  * B. Aradi, B. Hourahine and T. Frauenheim,
|    DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method,
|    J. Phys. Chem. A, 111 5678 (2007).  [doi: 10.1021/jp070186p]
|
|  You should also cite additional publications crediting the parametrization
|  data you use. Please consult the documentation of the SK-files for the
|  references.
|
|===============================================================================


***  Parsing and initializing

Parser version: 6

Interpreting input file 'dftb_in.hsd'
--------------------------------------------------------------------------------
Reading SK-files:
  /home/mtolladay/pkgs/slako/3ob/3ob-3-1/O-O.skf
  /home/mtolladay/pkgs/slako/3ob/3ob-3-1/O-H.skf
  /home/mtolladay/pkgs/slako/3ob/3ob-3-1/O-Zn.skf
  /home/mtolladay/pkgs/slako/3ob/3ob-3-1/O-C.skf
  /home/mtolladay/pkgs/slako/3ob/3ob-3-1/H-H.skf
  /home/mtolladay/pkgs/slako/3ob/3ob-3-1/H-Zn.skf
  /home/mtolladay/pkgs/slako/3ob/3ob-3-1/H-C.skf
  /home/mtolladay/pkgs/slako/3ob/3ob-3-1/Zn-Zn.skf
  /home/mtolladay/pkgs/slako/3ob/3ob-3-1/Zn-C.skf
  /home/mtolladay/pkgs/slako/3ob/3ob-3-1/C-C.skf
Done.


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

Starting initialization...
--------------------------------------------------------------------------------
MPI processes:               1
OpenMP threads:              1
BLACS orbital grid size:     1 x 1
BLACS atom grid size:        1 x 1
Chosen random seed:                10187717
Mode:                        Static calculation
Self consistent charges:     Yes
SCC-tolerance:                 0.100000E-09
Max. scc iterations:                  10000
Spin polarisation:           No
Nr. of up electrons:           936.000000
Nr. of down electrons:         936.000000
Periodic boundaries:         Yes
Diagonalizer:                Divide and Conquer
Mixer:                       Broyden mixer
Mixing parameter:                  0.200000
Maximal SCC-cycles:                   10000
Nr. of chrg. vec. in memory:              0
Force evaluation method:     Traditional                                                                                                                                                                                             
Electronic temperature:        0.100000E-07
Initial charges:             Set automatically (system chrg:   0.000E+00)
Included shells:             O:  s, p
                             H:  s
                            Zn:  s, p, d
                             C:  s, p
K-points and weights:           1:  0.000000  0.000000  0.000000     1.000000

K-points in absolute space:     1:  0.000000  0.000000  0.000000

Using DFT-D3 dispersion corrections
Full 3rd order correction    Yes
H-bond correction:           H5
H-H repulsion correction:    H5
Extra options:
                             Mulliken analysis
                             Force calculation
Force type                   original

--------------------------------------------------------------------------------

***  Geometry step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.86421677E+03    0.00000000E+00    0.96245427E+00
    2   -0.86464173E+03   -0.42495675E+00    0.68933248E+00
    3   -0.86494404E+03   -0.30231043E+00    0.12195782E+00
    4   -0.86496335E+03   -0.19306176E-01    0.73069288E-01
    5   -0.86497537E+03   -0.12026993E-01    0.20641149E-01
    6   -0.86497547E+03   -0.95712879E-04    0.14998917E-02
    7   -0.86497547E+03   -0.11080841E-05    0.15288898E-02
    8   -0.86497547E+03   -0.14182876E-05    0.97692174E-04
    9   -0.86497547E+03   -0.30593128E-08    0.12777051E-04
   10   -0.86497547E+03   -0.14080115E-08    0.94870231E-05
   11   -0.86497547E+03   -0.44678927E-10    0.68186219E-05
   12   -0.86497547E+03   -0.23419489E-10    0.12274930E-07
   13   -0.86497547E+03    0.40927262E-11    0.27462477E-11
>> Charges saved for restart in charges.bin

Total Energy:                     -851.0168953643 H       -23157.3480 eV
Total Mermin free energy:         -851.0168953643 H       -23157.3480  eV
Volume:                              0.116324E+06 au^3   0.172375E+05 A^3
Pressure:                            0.953398E-04 au     0.280499E+10 Pa
