|===============================================================================
|
|  DFTB+ development version (commit: a23bfb2)
|
|  Copyright (C) 2006 - 2025  DFTB+ developers group
|
|===============================================================================
|
|  When publishing results obtained with DFTB+, please cite the following
|  reference:
|
|    Recent Developments in DFTB+, a Software Package for Efficient Atomistic
|    Quantum Mechanical Simulations, J. Phys. Chem. A 129, 5373−5390 (2025).
|    [https://doi.org/10.1021/acs.jpca.5c01146]
|
|  You should also cite additional publications crediting the parametrization
|  data you use. Please consult the documentation of the SK-files for the
|  references.
|
|===============================================================================

Reading input file 'dftb_in.hsd'
Parser version: 14

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


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

Starting initialization...
--------------------------------------------------------------------------------
OpenMP threads:              1
Chosen random seed:          100268489
Current stacksize:           8 [Mb] (recommended: unlimited)
WARNING!
-> Current stacksize not set to unlimited or hard limit, which might cause
   random crashes (e.g. segmentation faults). It is advised to unlimit the
   stacksize by issuing 'ulimit -s unlimited' (Linux) or setting it to the 
   hard limit by 'ulimit -s hard' (Mac) in advance.
Mode:                        Static calculation
Self consistent charges:     Yes
SCC-tolerance:                 0.100000E-04
Max. scc iterations:                    100
Shell resolved Hubbard:      Yes
Spin polarisation:           No
Nr. of up electrons:             4.000000
Nr. of down electrons:           4.000000
Periodic boundaries:         No
Electronic solver:           Relatively robust
Mixer:                       Broyden mixer
Mixing parameter:                  0.200000
Nr. of chrg. vec. in memory:            100
Max. SCC-cycles:                        100
tblite library version:      0.3.0
-> parametrization:          GFN2-xTB
-> repulsion:                Yes
-> dispersion:               Yes
-> halogen bonding:          No
-> electrostatics:           Yes
   -> isotropic:             Yes
   -> anisotropic:           Yes
   -> third-order:           Yes
Electronic temperature:              0.950045E-03 H      0.258520E-01 eV
Initial charges:             Set automatically (system chrg:   0.000E+00)
Included shells:             O:  s, p
                             H:  s
Extra options:
                             Mulliken analysis
                             Force calculation
Force type                   original

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

***  Geometry step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.50679922E+01    0.00000000E+00    0.11476159E+01
    2   -0.50831301E+01   -0.50679922E+01    0.83369260E+00
    3   -0.50994580E+01   -0.15137873E-01    0.80389474E-01
    4   -0.51007486E+01   -0.16327918E-01    0.71557183E-01
    5   -0.51019708E+01   -0.12905953E-02    0.21957295E-01
    6   -0.51019720E+01   -0.12222330E-02    0.30174091E-01
    7   -0.51016738E+01   -0.11847843E-05    0.16189844E-03
    8   -0.51016779E+01    0.29818350E-03    0.67172760E-03
>> Charges saved for restart in charges.bin
    9   -0.51016659E+01   -0.41269253E-05    0.41420199E-05

Total Energy:                       -5.0702182322 H         -137.9677 eV
Extrapolated to 0K:                 -5.0702182322 H         -137.9677 eV
Total Mermin free energy:           -5.0702182322 H         -137.9677 eV
Force related energy:               -5.0702182322 H         -137.9677 eV


--------------------------------------------------------------------------------
DFTB+ running times                          cpu [s]             wall clock [s]
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Missing                                +       0.00 (100.0%)       0.00 (100.0%)
Total                                  =       0.00 (100.0%)       0.00 (100.0%)
--------------------------------------------------------------------------------
