|===============================================================================
|
|  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-Zn.skf
  /home/mtolladay/pkgs/slako/3ob/3ob-3-1/O-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.
WARNING!
-> The following 2 node(s) have been ignored by the parser:
(1)
Path: dftb_in/Hamiltonian/DFTB/HubbardDerivs/H
Line: 27-27 (File: dftb_in.hsd)
(2)
Path: dftb_in/Hamiltonian/DFTB/MaxAngularMomentum/H
Line: 39-39 (File: dftb_in.hsd)



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:                 7590103
Mode:                        Static calculation
Self consistent charges:     Yes
SCC-tolerance:                 0.100000E-09
Max. scc iterations:                  10000
Spin polarisation:           No
Nr. of up electrons:            87.000000
Nr. of down electrons:          87.000000
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
                            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
Extra options:
                             Mulliken analysis
                             Force calculation
Force type                   original

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

***  Geometry step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.83561016E+02    0.00000000E+00    0.10460286E+01
    2   -0.83606054E+02   -0.45037521E-01    0.76044281E+00
    3   -0.83645143E+02   -0.39089367E-01    0.10198378E+00
    4   -0.83646023E+02   -0.87946885E-03    0.78772300E-01
    5   -0.83647397E+02   -0.13747226E-02    0.21953317E-01
    6   -0.83647410E+02   -0.12570852E-04    0.20849068E-02
    7   -0.83647410E+02   -0.61161472E-07    0.54004097E-03
    8   -0.83647410E+02   -0.88731866E-08    0.23289096E-03
    9   -0.83647410E+02   -0.11491608E-08    0.79538433E-06
   10   -0.83647410E+02    0.14210855E-13    0.38594719E-08
   11   -0.83647410E+02   -0.14210855E-13    0.27444713E-12
>> Charges saved for restart in charges.bin

Total Energy:                      -80.8240037799 H        -2199.3330 eV
Total Mermin free energy:          -80.8240037799 H        -2199.3330  eV
Volume:                              0.926920E+04 au^3   0.137355E+04 A^3
Pressure:                            0.204135E-03 au     0.600586E+10 Pa
