
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  1.5.1
 |___|_|             

User:   hao@node059.cluster
Date:   Mon Jan 17 09:30:57 2022
Arch:   x86_64
Pid:    24591
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

Input parameters:
  h: 0.18
  kpts: [3 3 1]
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

O-setup:
  name: Oxygen
  id: 08071ca1eed670e7821b24b7eb4d558c
  Z: 8
  valence: 6
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz
  cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -24.041   0.688
    2p(4.00)    -8.984   0.598
    *s           3.170   0.688
    *p          18.228   0.598
    *d           0.000   0.619

  Using partial waves for O as LCAO basis

Re-setup:
  name: Rhenium
  id: ee011e1ad223c1eecf79b11c86ba4798
  Z: 75
  valence: 13
  core: 62
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/Re.RPBE.gz
  cutoffs: 1.32(comp), 2.40(filt), 2.76(core), lmax=2
  valence states:
                energy  radius
    6s(2.00)    -5.851   1.376
    5p(6.00)   -47.003   1.376
    6p(0.00)    -1.317   1.376
    5d(5.00)    -5.332   1.307
    *s          21.360   1.376
    *d          21.879   1.307

  Using partial waves for Re as LCAO basis

N-setup:
  name: Nitrogen
  id: ee8436d228dc42b9589ef0e60c8ce05c
  Z: 7
  valence: 5
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/N.RPBE.gz
  cutoffs: 0.58(comp), 1.11(filt), 0.96(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -18.658   0.603
    2p(3.00)    -7.050   0.529
    *s           8.553   0.603
    *p          20.161   0.529
    *d           0.000   0.577

  Using partial waves for N as LCAO basis

Reference energy: -10993941.149314

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

Convergence criteria:
  Maximum total energy change: 0.0005 eV / electron
  Maximum integral of absolute density change: 0.0001 electrons
  Maximum integral of absolute eigenstate change: 4e-08 eV^2
  Maximum number of iterations: 333

Symmetries present (total): 2

  ( 1  0  0)  (-1  0  0)
  ( 0  1  0)  ( 0  1  0)
  ( 0  0  1)  ( 0  0  1)

9 k-points: 3 x 3 x 1 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/9
   1:     0.00000000    0.33333333    0.00000000          2/9
   2:     0.33333333    0.00000000    0.00000000          2/9
   3:     0.33333333    0.33333333    0.00000000          4/9

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Eigensolver
   Davidson(niter=2, smin=None, normalize=True) 

Densities:
  Coarse grid: 40*44*192 grid
  Fine grid: 80*88*384 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 80*88*384 grid
  Using the RPBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    6*3+1=19 point O(h^6) finite-difference Laplacian stencil;
    FFT axes: [0, 1];
    FST axes: [2].
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 152.03 MiB
  Calculator: 1094.60 MiB
    Density: 85.74 MiB
      Arrays: 16.57 MiB
      Localized functions: 62.86 MiB
      Mixer: 6.31 MiB
    Hamiltonian: 15.34 MiB
      Arrays: 10.84 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 4.50 MiB
    Wavefunctions: 993.52 MiB
      Arrays psit_nG: 477.11 MiB
      Eigensolver: 505.24 MiB
      Projections: 1.60 MiB
      Projectors: 9.57 MiB

Total number of cores used: 16
Parallelization over k-points: 4
Domain decomposition: 1 x 1 x 4

Number of atoms: 76
Number of atomic orbitals: 496
Number of bands in calculation: 378
Bands to converge: occupied states only
Number of valence electrons: 622

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  378 bands from LCAO basis set

                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          O       N Re             
           Re   O      O           
        O   O      Re              
         Re   O     OO             
       Re O Oe   ReOO              
        O      O   Re   O          
          Re     O  O              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
        O  Re   OO Re  O           
         Re   O     OO             
          O      Re                
       Re   RO     OO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re O    Re O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.385780   24.439294    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.011043   25.516303    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.883258   26.681908    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.641023   24.417773    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:34:13  +0.88   +inf  -675.016956    3      1      
iter:   2  09:36:32  -0.04  -0.98  -654.158460    36     1      
iter:   3  09:38:47  +0.33  -1.03  -788.710809    34     1      
iter:   4  09:41:03  -0.17  -0.97  -616.223398    34     1      
iter:   5  09:43:22  -0.57  -1.33  -612.578950    38     1      
iter:   6  09:45:41  -1.26  -1.38  -610.663059    35     1      
iter:   7  09:47:59  -1.43  -1.42  -612.605401    3      1      
iter:   8  09:50:15  -1.68  -1.41  -611.637581    4      1      
iter:   9  09:52:32  -1.88  -1.45  -609.599488    4      1      
iter:  10  09:54:49  -1.56  -1.56  -610.479450    36     1      
iter:  11  09:57:05  -1.42  -1.73  -614.912697    32     1      
iter:  12  09:59:24  -1.60  -1.66  -609.997271    31     1      
iter:  13  10:01:42  -1.88  -2.10  -610.693588    3      1      
iter:  14  10:04:00  -2.16  -1.98  -610.210300    3      1      
iter:  15  10:06:18  -2.22  -2.12  -610.165924    3      1      
iter:  16  10:08:35  -2.36  -2.15  -610.188679    3      1      
iter:  17  10:10:52  -2.41  -2.16  -610.119745    3      1      
iter:  18  10:13:11  -2.68  -2.24  -609.913665    3      1      
iter:  19  10:15:30  -2.76  -2.42  -609.925161    3      1      
iter:  20  10:17:48  -2.72  -2.47  -609.875628    3      1      
iter:  21  10:20:05  -3.19  -2.67  -609.882532    2      1      
iter:  22  10:22:22  -3.39  -2.64  -609.854958    2      1      
iter:  23  10:24:40  -3.50  -2.81  -609.848422    3      1      
iter:  24  10:26:57  -3.63  -2.96  -609.842723    2      1      
iter:  25  10:29:15  -3.87  -3.13  -609.844887    3      1      
iter:  26  10:31:33  -3.95  -3.10  -609.845421    2      1      
iter:  27  10:33:52  -4.12  -3.14  -609.845445    2      1      
iter:  28  10:36:09  -4.18  -3.16  -609.843395    3      1      
iter:  29  10:38:26  -4.31  -3.30  -609.844287    2      1      
iter:  30  10:40:42  -4.41  -3.30  -609.843328    3      1      
iter:  31  10:43:00  -4.50  -3.38  -609.842624    2      1      
iter:  32  10:45:18  -4.66  -3.70  -609.842508    2      1      
iter:  33  10:47:35  -4.77  -3.73  -609.842827    2      1      
iter:  34  10:49:53  -5.05  -3.67  -609.842428    2      1      
iter:  35  10:52:11  -5.14  -3.89  -609.842707    2      1      
iter:  36  10:54:28  -5.25  -3.86  -609.842556    2      1      
iter:  37  10:56:45  -5.26  -3.90  -609.842703    2      1      
iter:  38  10:59:02  -5.30  -3.95  -609.842628    2      1      
iter:  39  11:01:20  -5.41  -4.13  -609.842688    2      1      
iter:  40  11:03:38  -5.53  -4.26  -609.842630    2      1      
iter:  41  11:05:56  -5.72  -4.12  -609.842761    2      1      
iter:  42  11:08:15  -5.87  -4.30  -609.842655    2      1      
iter:  43  11:10:33  -5.88  -4.46  -609.842663    2      1      
iter:  44  11:12:50  -6.10  -4.57  -609.842664    2      1      
iter:  45  11:15:07  -6.24  -4.46  -609.842662    2      1      
iter:  46  11:17:25  -6.39  -4.66  -609.842649    2      1      
iter:  47  11:19:43  -6.50  -4.64  -609.842724    2      1      
iter:  48  11:22:01  -6.72  -4.58  -609.842648    2      1      
iter:  49  11:24:20  -6.90  -4.94  -609.842655    2      1      
iter:  50  11:26:37  -7.03  -5.02  -609.842659    2      1      
iter:  51  11:28:54  -7.22  -4.98  -609.842657    2      1      
iter:  52  11:31:11  -7.28  -5.14  -609.842659    2      1      
iter:  53  11:33:30  -7.39  -5.22  -609.842676    2      1      
iter:  54  11:35:33  -7.61  -5.18  -609.842660    2      1      

Converged after 54 iterations.

Dipole moment: (-55.729977, -35.105947, -0.055623) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +586.665408
Potential:     -673.086483
External:        +0.000000
XC:            -549.736978
Entropy (-ST):   -1.697460
Local:          +27.164124
--------------------------
Free energy:   -610.691390
Extrapolated:  -609.842660

Fermi level: -5.21414

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.25727    0.13471
  0   310     -5.24726    0.12935
  0   311     -5.24355    0.12734
  0   312     -5.21390    0.11098

  1   309     -5.42517    0.39640
  1   310     -5.38490    0.37624
  1   311     -5.32410    0.33342
  1   312     -5.29968    0.31187



Forces in eV/Ang:
  0 O    -0.00000    0.00886    0.08097
  1 Re   -0.00000    0.08300   -2.91912
  2 Re    0.00000   -0.02651    1.93532
  3 O     3.38277    0.00149   -0.48949
  4 O    -3.38277    0.00149   -0.48949
  5 O     0.00000   -0.11531    3.46168
  6 O    -0.00000    0.10823   -3.00584
  7 Re    0.00000   -0.04977   -0.25291
  8 Re   -0.00000    0.33254   -0.97357
  9 O     3.42458   -0.06748   -0.15660
 10 O    -3.42458   -0.06748   -0.15660
 11 O    -0.00000    0.20609    2.71571
 12 O     0.00000   -0.01692    0.12025
 13 Re    0.00000   -0.12380   -0.07397
 14 Re    0.00000    0.00692    0.02951
 15 O    -0.02212   -0.00771   -0.00034
 16 O     0.02212   -0.00771   -0.00034
 17 O     0.00000   -0.46913    0.05351
 18 O    -0.00000    0.01846   -0.00721
 19 Re   -0.00000    0.00478   -0.04945
 20 Re   -0.00000    0.53829   -1.28626
 21 O     0.02424    0.23087    0.25823
 22 O    -0.02424    0.23087    0.25823
 23 O     0.00000   -0.01904    0.04624
 24 O    -0.00000    0.00718    0.10648
 25 Re    0.00000   -0.02210   -2.97326
 26 Re    0.00000   -0.00134    2.04196
 27 O     3.38905   -0.04306   -0.45008
 28 O    -3.38905   -0.04306   -0.45008
 29 O    -0.00000    0.05259    3.45122
 30 O     0.00000   -0.03266   -3.05383
 31 Re    0.00000   -0.04064   -0.21784
 32 Re    0.00000   -0.19807   -1.11115
 33 O     3.56719   -0.04173   -0.26002
 34 O    -3.56719   -0.04173   -0.26002
 35 O     0.00000   -0.04858    2.90324
 36 O     0.00000   -0.09130    0.15049
 37 Re    0.00000    0.00308   -0.28622
 38 Re    0.00000   -0.01871    0.01740
 39 O    -0.00780   -0.01042   -0.00498
 40 O     0.00780   -0.01042   -0.00498
 41 O    -0.00000    0.14686    0.32741
 42 O    -0.00000    0.01601    0.00868
 43 Re    0.00000   -0.03488   -0.11230
 44 Re   -0.00000    1.83186    0.07276
 45 O     0.07513    0.18585   -0.27456
 46 O    -0.07513    0.18585   -0.27456
 47 O     0.00000   -0.06138    0.03104
 48 O     0.00000   -0.02599    0.10195
 49 Re    0.00000   -0.02407   -2.92625
 50 Re   -0.00000    0.02838    1.92932
 51 O     3.38265    0.04107   -0.45169
 52 O    -3.38265    0.04107   -0.45169
 53 O     0.00000   -0.01343    3.51518
 54 O     0.00000   -0.06662   -2.99235
 55 Re   -0.00000    0.06725   -0.15742
 56 Re   -0.00000    0.00422   -0.42595
 57 O     3.44005    0.08605   -0.14175
 58 O    -3.44005    0.08605   -0.14175
 59 O     0.00000   -0.11219    2.64632
 60 O    -0.00000    0.00933   -0.06810
 61 Re   -0.00000    0.03393    0.18082
 62 Re    0.00000    0.00095    0.00421
 63 O     0.00726    0.00351   -0.01901
 64 O    -0.00726    0.00351   -0.01901
 65 O    -0.00000    0.20038   -0.09719
 66 O     0.00000    0.00682   -0.03225
 67 Re    0.00000    0.00818    0.07367
 68 Re    0.00000   -0.18765    0.37096
 69 O     0.30130    0.25014   -0.39954
 70 O    -0.30130    0.25014   -0.39954
 71 O     0.00000   -0.05879   -0.07215
 72 N     0.00000   -2.86307   -0.20489
 73 N     0.00000   -0.16528    1.41908
 74 O     0.00000   -0.11836    1.24217
 75 O    -0.00000    0.21414   -1.10735

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          O       N Re             
           Re   O      O           
        O   O      Re              
         Re   O     OO             
       Re O Oe   ReOO              
        O      O   Re   O          
          Re     O  O              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
        O  Re   OO Re  O           
         Re   O     OO             
          O      Re                
       Re   RO     OO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re O    Re O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.386277   24.439885    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.010873   25.515717    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.882586   26.681835    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.641405   24.417195    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:00:02  -5.00   +inf  -609.845836    3      1      
iter:   2  12:02:23  -4.06  -3.25  -610.020835    3      1      
iter:   3  12:04:45  -4.32  -2.38  -609.841584    3      1      
iter:   4  12:07:07  -4.93  -3.52  -609.841377    2      1      
iter:   5  12:09:26  -5.57  -4.15  -609.841020    2      1      
iter:   6  12:11:42  -5.89  -4.61  -609.840952    2      1      
iter:   7  12:13:59  -6.28  -4.61  -609.840989    2      1      
iter:   8  12:16:18  -6.35  -4.48  -609.841098    2      1      
iter:   9  12:18:35  -6.84  -4.32  -609.840986    2      1      
iter:  10  12:20:53  -7.02  -4.61  -609.841039    2      1      
iter:  11  12:23:11  -7.27  -4.83  -609.840988    2      1      
iter:  12  12:25:31  -7.38  -4.94  -609.841003    2      1      
iter:  13  12:27:50  -7.42  -4.94  -609.841001    2      1      

Converged after 13 iterations.

Dipole moment: (-55.729971, -35.105632, -0.056509) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +586.721407
Potential:     -673.123544
External:        +0.000000
XC:            -549.750623
Entropy (-ST):   -1.697377
Local:          +27.160446
--------------------------
Free energy:   -610.689690
Extrapolated:  -609.841001

Fermi level: -5.21515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.25832    0.13473
  0   310     -5.24832    0.12937
  0   311     -5.24462    0.12736
  0   312     -5.21492    0.11098

  1   309     -5.42614    0.39638
  1   310     -5.38592    0.37624
  1   311     -5.32517    0.33347
  1   312     -5.30072    0.31189



Forces in eV/Ang:
  0 O    -0.00000    0.00889    0.08067
  1 Re   -0.00000    0.08295   -2.91899
  2 Re    0.00000   -0.02654    1.93524
  3 O     3.38288    0.00149   -0.48935
  4 O    -3.38288    0.00149   -0.48935
  5 O     0.00000   -0.11524    3.46158
  6 O    -0.00000    0.10817   -3.00715
  7 Re    0.00000   -0.04976   -0.25360
  8 Re   -0.00000    0.33250   -0.97446
  9 O     3.42494   -0.06745   -0.15699
 10 O    -3.42494   -0.06745   -0.15699
 11 O    -0.00000    0.20609    2.71633
 12 O     0.00000   -0.01653    0.12105
 13 Re    0.00000   -0.12467   -0.07327
 14 Re    0.00000    0.00665    0.02942
 15 O    -0.02217   -0.00786   -0.00022
 16 O     0.02217   -0.00786   -0.00022
 17 O     0.00000   -0.46892    0.05581
 18 O    -0.00000    0.01810   -0.00671
 19 Re   -0.00000    0.00529   -0.04907
 20 Re   -0.00000    0.53834   -1.28812
 21 O     0.02417    0.23084    0.25873
 22 O    -0.02417    0.23084    0.25873
 23 O     0.00000   -0.01883    0.04565
 24 O    -0.00000    0.00718    0.10617
 25 Re    0.00000   -0.02218   -2.97313
 26 Re    0.00000   -0.00133    2.04189
 27 O     3.38917   -0.04306   -0.44996
 28 O    -3.38917   -0.04306   -0.44996
 29 O    -0.00000    0.05259    3.45108
 30 O     0.00000   -0.03267   -3.05516
 31 Re    0.00000   -0.04063   -0.21846
 32 Re    0.00000   -0.19817   -1.11181
 33 O     3.56744   -0.04172   -0.26037
 34 O    -3.56744   -0.04172   -0.26037
 35 O     0.00000   -0.04856    2.90390
 36 O     0.00000   -0.09162    0.15091
 37 Re    0.00000    0.00277   -0.28713
 38 Re    0.00000   -0.01851    0.01742
 39 O    -0.00758   -0.01048   -0.00511
 40 O     0.00758   -0.01048   -0.00511
 41 O    -0.00000    0.14770    0.32871
 42 O    -0.00000    0.01621    0.00940
 43 Re    0.00000   -0.03522   -0.11167
 44 Re   -0.00000    1.82949    0.05775
 45 O     0.07313    0.18525   -0.27269
 46 O    -0.07313    0.18525   -0.27269
 47 O     0.00000   -0.06140    0.03128
 48 O     0.00000   -0.02601    0.10163
 49 Re    0.00000   -0.02395   -2.92613
 50 Re   -0.00000    0.02840    1.92927
 51 O     3.38277    0.04108   -0.45156
 52 O    -3.38277    0.04108   -0.45156
 53 O     0.00000   -0.01346    3.51515
 54 O     0.00000   -0.06654   -2.99366
 55 Re   -0.00000    0.06723   -0.15806
 56 Re   -0.00000    0.00426   -0.42673
 57 O     3.44043    0.08602   -0.14214
 58 O    -3.44043    0.08602   -0.14214
 59 O     0.00000   -0.11224    2.64691
 60 O    -0.00000    0.00941   -0.06720
 61 Re   -0.00000    0.03503    0.18127
 62 Re    0.00000    0.00102    0.00446
 63 O     0.00738    0.00374   -0.01902
 64 O    -0.00738    0.00374   -0.01902
 65 O    -0.00000    0.19998   -0.09750
 66 O     0.00000    0.00700   -0.03225
 67 Re    0.00000    0.00783    0.07419
 68 Re    0.00000   -0.18808    0.37046
 69 O     0.30239    0.25094   -0.40070
 70 O    -0.30239    0.25094   -0.40070
 71 O     0.00000   -0.05917   -0.07224
 72 N     0.00000   -2.83470   -0.28955
 73 N     0.00000   -0.18699    1.55439
 74 O     0.00000   -0.11669    1.20281
 75 O    -0.00000    0.21615   -1.09381

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          O       N Re             
           Re   O      O           
        O   O      Re              
         Re   O     OO             
       Re O Oe   ReOO              
        O      O   Re   O          
          Re     O  O              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
        O  Re   OO Re  O           
         Re   O     OO             
          O      Re                
       Re   RO     OO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re O    Re O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.388525   24.440066    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.010068   25.516375    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.880723   26.680781    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.642550   24.415918    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:44:25  -4.31   +inf  -609.838231    2      1      
iter:   2  12:46:44  -4.37  -3.36  -609.888427    3      1      
iter:   3  12:49:01  -4.54  -2.66  -609.841168    2      1      
iter:   4  12:51:18  -4.98  -3.25  -609.836393    3      1      
iter:   5  12:53:36  -5.28  -3.94  -609.836225    2      1      
iter:   6  12:55:55  -5.52  -4.02  -609.836116    2      1      
iter:   7  12:58:13  -5.90  -4.43  -609.836104    2      1      
iter:   8  13:00:31  -6.29  -4.54  -609.836141    2      1      
iter:   9  13:02:48  -6.34  -4.64  -609.836135    2      1      
iter:  10  13:05:05  -6.53  -4.39  -609.836141    2      1      
iter:  11  13:07:24  -6.79  -4.49  -609.836121    2      1      
iter:  12  13:09:42  -7.09  -4.87  -609.836065    2      1      
iter:  13  13:12:00  -7.36  -4.67  -609.836105    2      1      
iter:  14  13:14:19  -7.64  -5.10  -609.836096    2      1      

Converged after 14 iterations.

Dipole moment: (-55.729941, -35.106737, -0.052560) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +586.769070
Potential:     -673.157540
External:        +0.000000
XC:            -549.761839
Entropy (-ST):   -1.697365
Local:          +27.162896
--------------------------
Free energy:   -610.684779
Extrapolated:  -609.836096

Fermi level: -5.21143

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.25455    0.13470
  0   310     -5.24458    0.12936
  0   311     -5.24088    0.12735
  0   312     -5.21121    0.11099

  1   309     -5.42242    0.39638
  1   310     -5.38220    0.37624
  1   311     -5.32148    0.33349
  1   312     -5.29698    0.31187



Forces in eV/Ang:
  0 O    -0.00000    0.00887    0.08042
  1 Re   -0.00000    0.08277   -2.91875
  2 Re    0.00000   -0.02657    1.93467
  3 O     3.38282    0.00149   -0.48944
  4 O    -3.38282    0.00149   -0.48944
  5 O     0.00000   -0.11508    3.46188
  6 O    -0.00000    0.10818   -3.00673
  7 Re    0.00000   -0.04977   -0.25357
  8 Re   -0.00000    0.33237   -0.97471
  9 O     3.42497   -0.06747   -0.15692
 10 O    -3.42497   -0.06747   -0.15692
 11 O    -0.00000    0.20607    2.71607
 12 O     0.00000   -0.01633    0.12140
 13 Re    0.00000   -0.12482   -0.07238
 14 Re    0.00000    0.00659    0.02975
 15 O    -0.02222   -0.00791   -0.00012
 16 O     0.02222   -0.00791   -0.00012
 17 O     0.00000   -0.46778    0.05746
 18 O    -0.00000    0.01799   -0.00719
 19 Re   -0.00000    0.00583   -0.04984
 20 Re   -0.00000    0.53668   -1.27697
 21 O     0.02350    0.23118    0.25903
 22 O    -0.02350    0.23118    0.25903
 23 O     0.00000   -0.01843    0.04680
 24 O    -0.00000    0.00716    0.10593
 25 Re    0.00000   -0.02223   -2.97287
 26 Re    0.00000   -0.00132    2.04131
 27 O     3.38912   -0.04306   -0.45005
 28 O    -3.38912   -0.04306   -0.45005
 29 O    -0.00000    0.05253    3.45136
 30 O     0.00000   -0.03264   -3.05478
 31 Re    0.00000   -0.04060   -0.21837
 32 Re    0.00000   -0.19812   -1.11190
 33 O     3.56742   -0.04169   -0.26027
 34 O    -3.56742   -0.04169   -0.26027
 35 O     0.00000   -0.04859    2.90363
 36 O     0.00000   -0.09159    0.15068
 37 Re    0.00000    0.00240   -0.28854
 38 Re    0.00000   -0.01860    0.01728
 39 O    -0.00769   -0.01052   -0.00491
 40 O     0.00769   -0.01052   -0.00491
 41 O    -0.00000    0.14852    0.33000
 42 O    -0.00000    0.01596    0.00953
 43 Re    0.00000   -0.03495   -0.11249
 44 Re   -0.00000    1.82308    0.02809
 45 O     0.07254    0.18391   -0.27390
 46 O    -0.07254    0.18391   -0.27390
 47 O     0.00000   -0.06142    0.03208
 48 O     0.00000   -0.02596    0.10132
 49 Re    0.00000   -0.02377   -2.92589
 50 Re   -0.00000    0.02841    1.92869
 51 O     3.38271    0.04107   -0.45165
 52 O    -3.38271    0.04107   -0.45165
 53 O     0.00000   -0.01350    3.51563
 54 O     0.00000   -0.06653   -2.99322
 55 Re   -0.00000    0.06719   -0.15798
 56 Re   -0.00000    0.00432   -0.42698
 57 O     3.44047    0.08603   -0.14206
 58 O    -3.44047    0.08603   -0.14206
 59 O     0.00000   -0.11224    2.64673
 60 O    -0.00000    0.00947   -0.06719
 61 Re   -0.00000    0.03534    0.18192
 62 Re    0.00000    0.00113    0.00450
 63 O     0.00737    0.00385   -0.01889
 64 O    -0.00737    0.00385   -0.01889
 65 O    -0.00000    0.19961   -0.09856
 66 O     0.00000    0.00711   -0.03249
 67 Re    0.00000    0.00727    0.07259
 68 Re    0.00000   -0.18933    0.37037
 69 O     0.30451    0.25256   -0.40345
 70 O    -0.30451    0.25256   -0.40345
 71 O     0.00000   -0.05937   -0.07131
 72 N     0.00000   -2.90782   -0.15471
 73 N     0.00000   -0.13833    1.29650
 74 O     0.00000   -0.12238    1.33710
 75 O    -0.00000    0.22167   -1.05622

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          O       N Re             
           Re   O      O           
        O   O      Re              
         Re   O     OO             
       Re O Oe   ReOO              
        O      O   Re   O          
          Re     O  O              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
        O  Re   OO Re  O           
         Re   O     OO             
          O      Re                
       Re   RO     OO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re O    Re O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.391379   24.441853    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.009419   25.514612    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.877493   26.680832    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.644739   24.414390    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:24:28  -3.97   +inf  -609.832642    2      1      
iter:   2  13:26:50  -3.93  -3.21  -610.033929    3      1      
iter:   3  13:29:12  -4.22  -2.36  -609.828323    3      1      
iter:   4  13:31:34  -4.83  -3.77  -609.827407    2      1      
iter:   5  13:33:56  -5.05  -4.05  -609.827819    2      1      
iter:   6  13:36:16  -5.54  -3.90  -609.827399    2      1      
iter:   7  13:38:36  -5.97  -4.25  -609.827503    2      1      
iter:   8  13:40:58  -5.96  -4.32  -609.827826    2      1      
iter:   9  13:43:17  -6.25  -3.84  -609.827515    2      1      
iter:  10  13:45:37  -6.38  -4.09  -609.827483    2      1      
iter:  11  13:47:59  -6.23  -4.47  -609.827567    2      1      
iter:  12  13:50:18  -6.55  -4.48  -609.827433    2      1      
iter:  13  13:52:38  -6.94  -4.63  -609.827467    2      1      
iter:  14  13:54:59  -6.96  -4.82  -609.827492    2      1      
iter:  15  13:57:13  -7.51  -4.46  -609.827462    2      1      

Converged after 15 iterations.

Dipole moment: (-55.729926, -35.105556, -0.056924) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +586.982125
Potential:     -673.332929
External:        +0.000000
XC:            -549.786290
Entropy (-ST):   -1.697329
Local:          +27.158297
--------------------------
Free energy:   -610.676127
Extrapolated:  -609.827462

Fermi level: -5.21565

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.25872    0.13467
  0   310     -5.24885    0.12939
  0   311     -5.24510    0.12735
  0   312     -5.21547    0.11101

  1   309     -5.42655    0.39634
  1   310     -5.38638    0.37622
  1   311     -5.32585    0.33361
  1   312     -5.30122    0.31189



Forces in eV/Ang:
  0 O    -0.00000    0.00895    0.08077
  1 Re   -0.00000    0.08241   -2.91909
  2 Re    0.00000   -0.02657    1.93529
  3 O     3.38262    0.00150   -0.48949
  4 O    -3.38262    0.00150   -0.48949
  5 O     0.00000   -0.11478    3.46130
  6 O    -0.00000    0.10820   -3.00779
  7 Re    0.00000   -0.04983   -0.25422
  8 Re   -0.00000    0.33193   -0.97535
  9 O     3.42512   -0.06747   -0.15733
 10 O    -3.42512   -0.06747   -0.15733
 11 O    -0.00000    0.20599    2.71605
 12 O     0.00000   -0.01578    0.12271
 13 Re    0.00000   -0.12569   -0.07071
 14 Re    0.00000    0.00654    0.02910
 15 O    -0.02229   -0.00789   -0.00057
 16 O     0.02229   -0.00789   -0.00057
 17 O     0.00000   -0.46704    0.06115
 18 O    -0.00000    0.01828   -0.00741
 19 Re   -0.00000    0.00567   -0.04966
 20 Re   -0.00000    0.54311   -1.28391
 21 O     0.02287    0.23084    0.25910
 22 O    -0.02287    0.23084    0.25910
 23 O     0.00000   -0.01849    0.04607
 24 O    -0.00000    0.00714    0.10634
 25 Re    0.00000   -0.02242   -2.97318
 26 Re    0.00000   -0.00131    2.04193
 27 O     3.38891   -0.04305   -0.45008
 28 O    -3.38891   -0.04305   -0.45008
 29 O    -0.00000    0.05240    3.45066
 30 O     0.00000   -0.03269   -3.05586
 31 Re    0.00000   -0.04057   -0.21904
 32 Re    0.00000   -0.19796   -1.11219
 33 O     3.56738   -0.04166   -0.26073
 34 O    -3.56738   -0.04166   -0.26073
 35 O     0.00000   -0.04859    2.90357
 36 O     0.00000   -0.09217    0.15159
 37 Re    0.00000    0.00287   -0.29286
 38 Re    0.00000   -0.01854    0.01727
 39 O    -0.00760   -0.01050   -0.00531
 40 O     0.00760   -0.01050   -0.00531
 41 O    -0.00000    0.15018    0.33194
 42 O    -0.00000    0.01574    0.00968
 43 Re    0.00000   -0.03475   -0.11311
 44 Re   -0.00000    1.81837   -0.00214
 45 O     0.06498    0.18172   -0.26806
 46 O    -0.06498    0.18172   -0.26806
 47 O     0.00000   -0.06181    0.03211
 48 O     0.00000   -0.02603    0.10151
 49 Re    0.00000   -0.02327   -2.92622
 50 Re   -0.00000    0.02841    1.92928
 51 O     3.38249    0.04106   -0.45169
 52 O    -3.38249    0.04106   -0.45169
 53 O     0.00000   -0.01358    3.51534
 54 O     0.00000   -0.06646   -2.99417
 55 Re   -0.00000    0.06725   -0.15863
 56 Re   -0.00000    0.00444   -0.42744
 57 O     3.44058    0.08602   -0.14252
 58 O    -3.44058    0.08602   -0.14252
 59 O     0.00000   -0.11227    2.64676
 60 O    -0.00000    0.00974   -0.06695
 61 Re   -0.00000    0.03550    0.18272
 62 Re    0.00000    0.00112    0.00418
 63 O     0.00738    0.00386   -0.01936
 64 O    -0.00738    0.00386   -0.01936
 65 O    -0.00000    0.19865   -0.10006
 66 O     0.00000    0.00704   -0.03258
 67 Re    0.00000    0.00763    0.07268
 68 Re    0.00000   -0.19349    0.36789
 69 O     0.30829    0.25533   -0.40779
 70 O    -0.30829    0.25533   -0.40779
 71 O     0.00000   -0.05956   -0.07221
 72 N     0.00000   -2.81263   -0.40231
 73 N     0.00000   -0.19798    1.71101
 74 O     0.00000   -0.11050    1.16075
 75 O    -0.00000    0.20999   -1.01429

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          O       N Re             
           Re   O      O           
        O   O      Re              
         Re   O     OO             
       Re O Oe   ReOO              
        O      O   Re   O          
          Re     O  O              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
        O  Re   OO Re  O           
         Re   O     OO             
          O      Re                
       Re   RO     OO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re O    Re O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.394597   24.441996    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.008939   25.515106    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.874708   26.680351    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.646884   24.414177    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:10:59  -4.13   +inf  -609.823886    3      1      
iter:   2  14:13:21  -3.96  -3.13  -609.934713    3      1      
iter:   3  14:15:44  -4.09  -2.48  -609.839687    2      1      
iter:   4  14:18:06  -4.59  -2.91  -609.819647    3      1      
iter:   5  14:20:28  -5.15  -3.77  -609.819635    2      1      
iter:   6  14:22:49  -5.38  -4.03  -609.819620    2      1      
iter:   7  14:25:10  -5.58  -4.12  -609.819590    2      1      
iter:   8  14:27:31  -5.91  -4.18  -609.819512    2      1      
iter:   9  14:29:50  -6.41  -4.28  -609.819558    2      1      
iter:  10  14:32:11  -6.56  -4.35  -609.819436    2      1      
iter:  11  14:34:32  -6.97  -4.42  -609.819532    2      1      
iter:  12  14:36:52  -7.08  -4.34  -609.819471    2      1      
iter:  13  14:39:12  -6.92  -4.72  -609.819470    2      1      
iter:  14  14:41:31  -7.07  -4.73  -609.819470    2      1      
iter:  15  14:43:48  -7.45  -4.94  -609.819501    2      1      

Converged after 15 iterations.

Dipole moment: (-55.729952, -35.105841, -0.056400) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +586.776394
Potential:     -673.156697
External:        +0.000000
XC:            -549.750010
Entropy (-ST):   -1.697503
Local:          +27.159564
--------------------------
Free energy:   -610.668253
Extrapolated:  -609.819501

Fermi level: -5.21538

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.25849    0.13470
  0   310     -5.24861    0.12940
  0   311     -5.24491    0.12739
  0   312     -5.21519    0.11100

  1   309     -5.42624    0.39632
  1   310     -5.38606    0.37619
  1   311     -5.32567    0.33368
  1   312     -5.30096    0.31190



Forces in eV/Ang:
  0 O    -0.00000    0.00897    0.08110
  1 Re   -0.00000    0.08217   -2.92026
  2 Re    0.00000   -0.02660    1.93377
  3 O     3.38274    0.00150   -0.48992
  4 O    -3.38274    0.00150   -0.48992
  5 O     0.00000   -0.11464    3.46051
  6 O    -0.00000    0.10823   -3.00840
  7 Re    0.00000   -0.04984   -0.25414
  8 Re   -0.00000    0.33178   -0.97582
  9 O     3.42528   -0.06746   -0.15715
 10 O    -3.42528   -0.06746   -0.15715
 11 O    -0.00000    0.20597    2.71630
 12 O     0.00000   -0.01593    0.12297
 13 Re    0.00000   -0.12582   -0.06852
 14 Re    0.00000    0.00648    0.02995
 15 O    -0.02244   -0.00791    0.00020
 16 O     0.02244   -0.00791    0.00020
 17 O     0.00000   -0.46518    0.06643
 18 O    -0.00000    0.01837   -0.00705
 19 Re   -0.00000    0.00610   -0.04969
 20 Re   -0.00000    0.53782   -1.27630
 21 O     0.02179    0.23153    0.25837
 22 O    -0.02179    0.23153    0.25837
 23 O     0.00000   -0.01826    0.04585
 24 O    -0.00000    0.00709    0.10668
 25 Re    0.00000   -0.02246   -2.97435
 26 Re    0.00000   -0.00130    2.04034
 27 O     3.38904   -0.04305   -0.45049
 28 O    -3.38904   -0.04305   -0.45049
 29 O    -0.00000    0.05233    3.44990
 30 O     0.00000   -0.03267   -3.05649
 31 Re    0.00000   -0.04053   -0.21898
 32 Re    0.00000   -0.19791   -1.11272
 33 O     3.56737   -0.04163   -0.26051
 34 O    -3.56737   -0.04163   -0.26051
 35 O     0.00000   -0.04861    2.90376
 36 O     0.00000   -0.09175    0.15150
 37 Re    0.00000    0.00232   -0.29379
 38 Re    0.00000   -0.01873    0.01768
 39 O    -0.00769   -0.01050   -0.00441
 40 O     0.00769   -0.01050   -0.00441
 41 O    -0.00000    0.15035    0.33487
 42 O    -0.00000    0.01525    0.00969
 43 Re    0.00000   -0.03520   -0.11226
 44 Re   -0.00000    1.83244    0.01173
 45 O     0.06628    0.18013   -0.27104
 46 O    -0.06628    0.18013   -0.27104
 47 O     0.00000   -0.06198    0.03186
 48 O     0.00000   -0.02600    0.10173
 49 Re    0.00000   -0.02304   -2.92738
 50 Re   -0.00000    0.02841    1.92770
 51 O     3.38261    0.04106   -0.45211
 52 O    -3.38261    0.04106   -0.45211
 53 O     0.00000   -0.01359    3.51466
 54 O     0.00000   -0.06644   -2.99474
 55 Re   -0.00000    0.06722   -0.15851
 56 Re   -0.00000    0.00451   -0.42808
 57 O     3.44070    0.08599   -0.14230
 58 O    -3.44070    0.08599   -0.14230
 59 O     0.00000   -0.11227    2.64713
 60 O    -0.00000    0.00968   -0.06696
 61 Re   -0.00000    0.03598    0.18409
 62 Re    0.00000    0.00124    0.00460
 63 O     0.00731    0.00394   -0.01874
 64 O    -0.00731    0.00394   -0.01874
 65 O    -0.00000    0.19964   -0.10017
 66 O     0.00000    0.00746   -0.03227
 67 Re    0.00000    0.00778    0.07356
 68 Re    0.00000   -0.19994    0.37134
 69 O     0.30983    0.25613   -0.40948
 70 O    -0.30983    0.25613   -0.40948
 71 O     0.00000   -0.05982   -0.07271
 72 N     0.00000   -2.86466   -0.22691
 73 N     0.00000   -0.16406    1.48793
 74 O     0.00000   -0.12341    1.23132
 75 O    -0.00000    0.20523   -1.02089

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          O       N Re             
           Re   O      O           
        O   O      Re              
         Re   O     OO             
       Re O Oe   ReOO              
        O      O   Re   O          
          Re     O  O              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
        O  Re   OO Re  O           
         Re   O     OO             
          O      Re                
       Re   RO     OO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re O    Re O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.396741   24.442462    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.009022   25.515584    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.872860   26.680186    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.648462   24.414804    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:55:55  -4.30   +inf  -609.833119    3      1      
iter:   2  14:58:12  -3.34  -2.85  -610.595906    3      1      
iter:   3  15:00:29  -3.57  -2.08  -609.849673    3      1      
iter:   4  15:02:47  -4.10  -2.83  -609.814061    3      1      
iter:   5  15:05:06  -4.68  -3.69  -609.813540    2      1      
iter:   6  15:07:24  -5.08  -4.30  -609.813512    2      1      
iter:   7  15:09:41  -5.47  -4.40  -609.813593    2      1      
iter:   8  15:11:58  -5.72  -4.43  -609.813571    2      1      
iter:   9  15:14:16  -6.09  -4.36  -609.813522    2      1      
iter:  10  15:16:34  -6.39  -4.64  -609.813554    2      1      
iter:  11  15:18:52  -6.63  -4.63  -609.813497    2      1      
iter:  12  15:21:10  -6.94  -4.83  -609.813514    2      1      
iter:  13  15:23:28  -7.16  -4.79  -609.813509    2      1      
iter:  14  15:25:46  -7.28  -4.97  -609.813507    2      1      
iter:  15  15:28:05  -7.59  -5.11  -609.813520    2      1      

Converged after 15 iterations.

Dipole moment: (-55.729949, -35.106636, -0.056452) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +586.614161
Potential:     -673.016354
External:        +0.000000
XC:            -549.720866
Entropy (-ST):   -1.697760
Local:          +27.158419
--------------------------
Free energy:   -610.662400
Extrapolated:  -609.813520

Fermi level: -5.21520

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.25829    0.13469
  0   310     -5.24828    0.12932
  0   311     -5.24472    0.12739
  0   312     -5.21483    0.11091

  1   309     -5.42618    0.39638
  1   310     -5.38596    0.37623
  1   311     -5.32543    0.33364
  1   312     -5.30074    0.31187



Forces in eV/Ang:
  0 O    -0.00000    0.00894    0.08068
  1 Re   -0.00000    0.08201   -2.91918
  2 Re    0.00000   -0.02661    1.93490
  3 O     3.38269    0.00150   -0.48953
  4 O    -3.38269    0.00150   -0.48953
  5 O     0.00000   -0.11453    3.46143
  6 O    -0.00000    0.10828   -3.00716
  7 Re    0.00000   -0.04987   -0.25384
  8 Re   -0.00000    0.33176   -0.97497
  9 O     3.42530   -0.06752   -0.15704
 10 O    -3.42530   -0.06752   -0.15704
 11 O    -0.00000    0.20590    2.71621
 12 O     0.00000   -0.01586    0.12332
 13 Re    0.00000   -0.12591   -0.06802
 14 Re    0.00000    0.00657    0.02952
 15 O    -0.02256   -0.00793    0.00007
 16 O     0.02256   -0.00793    0.00007
 17 O     0.00000   -0.46435    0.07001
 18 O    -0.00000    0.01835   -0.00711
 19 Re   -0.00000    0.00622   -0.04906
 20 Re   -0.00000    0.53911   -1.27614
 21 O     0.02109    0.23177    0.25868
 22 O    -0.02109    0.23177    0.25868
 23 O     0.00000   -0.01851    0.04511
 24 O    -0.00000    0.00707    0.10628
 25 Re    0.00000   -0.02246   -2.97325
 26 Re    0.00000   -0.00130    2.04145
 27 O     3.38899   -0.04305   -0.45010
 28 O    -3.38899   -0.04305   -0.45010
 29 O    -0.00000    0.05231    3.45090
 30 O     0.00000   -0.03268   -3.05528
 31 Re    0.00000   -0.04054   -0.21867
 32 Re    0.00000   -0.19794   -1.11205
 33 O     3.56729   -0.04158   -0.26041
 34 O    -3.56729   -0.04158   -0.26041
 35 O     0.00000   -0.04860    2.90369
 36 O     0.00000   -0.09183    0.15188
 37 Re    0.00000    0.00245   -0.29556
 38 Re    0.00000   -0.01876    0.01762
 39 O    -0.00772   -0.01051   -0.00466
 40 O     0.00772   -0.01051   -0.00466
 41 O    -0.00000    0.15011    0.33723
 42 O    -0.00000    0.01521    0.00923
 43 Re    0.00000   -0.03498   -0.11115
 44 Re   -0.00000    1.84801    0.03945
 45 O     0.06516    0.17929   -0.27089
 46 O    -0.06516    0.17929   -0.27089
 47 O     0.00000   -0.06214    0.03163
 48 O     0.00000   -0.02596    0.10122
 49 Re    0.00000   -0.02290   -2.92626
 50 Re   -0.00000    0.02842    1.92882
 51 O     3.38257    0.04106   -0.45172
 52 O    -3.38257    0.04106   -0.45172
 53 O     0.00000   -0.01365    3.51570
 54 O     0.00000   -0.06643   -2.99348
 55 Re   -0.00000    0.06725   -0.15823
 56 Re   -0.00000    0.00463   -0.42761
 57 O     3.44066    0.08601   -0.14219
 58 O    -3.44066    0.08601   -0.14219
 59 O     0.00000   -0.11226    2.64710
 60 O    -0.00000    0.00976   -0.06677
 61 Re   -0.00000    0.03591    0.18441
 62 Re    0.00000    0.00113    0.00431
 63 O     0.00723    0.00402   -0.01897
 64 O    -0.00723    0.00402   -0.01897
 65 O    -0.00000    0.20037   -0.10072
 66 O     0.00000    0.00758   -0.03240
 67 Re    0.00000    0.00769    0.07507
 68 Re    0.00000   -0.20610    0.37368
 69 O     0.31056    0.25656   -0.40992
 70 O    -0.31056    0.25656   -0.40992
 71 O     0.00000   -0.05982   -0.07346
 72 N     0.00000   -2.85949   -0.15869
 73 N     0.00000   -0.14397    1.38799
 74 O     0.00000   -0.13170    1.26040
 75 O    -0.00000    0.19921   -1.05084

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          O       N Re             
           Re   O      O           
        O   O      Re              
         Re   O     OO             
       Re O Oe   ReOO              
        O      O   Re   O          
          Re     O  O              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
        O  Re   OO Re  O           
         Re   O     OO             
          O      Re                
       Re   RO     OO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re O    Re O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.404587   24.445558    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.009644   25.516177    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.865897   26.679994    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.654200   24.416232    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:42:47  -3.40   +inf  -609.811970    3      1      
iter:   2  15:45:08  -3.30  -2.87  -610.590466    3      1      
iter:   3  15:47:27  -3.55  -2.08  -609.828484    3      1      
iter:   4  15:49:44  -3.98  -2.76  -609.791908    3      1      
iter:   5  15:52:00  -4.71  -3.61  -609.791493    2      1      
iter:   6  15:54:19  -5.06  -3.96  -609.791312    2      1      
iter:   7  15:56:38  -5.33  -4.18  -609.791418    2      1      
iter:   8  15:58:57  -5.44  -4.10  -609.791280    2      1      
iter:   9  16:01:15  -5.72  -3.93  -609.791599    2      1      
iter:  10  16:03:32  -5.86  -3.98  -609.791326    2      1      
iter:  11  16:05:48  -6.11  -4.49  -609.791339    2      1      
iter:  12  16:08:06  -6.39  -4.46  -609.791272    2      1      
iter:  13  16:10:24  -6.65  -4.48  -609.791328    2      1      
iter:  14  16:12:42  -6.68  -4.32  -609.791332    2      1      
iter:  15  16:14:59  -7.06  -4.62  -609.791320    2      1      
iter:  16  16:17:18  -7.27  -4.84  -609.791330    2      1      
iter:  17  16:19:36  -7.38  -4.92  -609.791363    2      1      
iter:  18  16:21:54  -7.55  -4.71  -609.791304    2      1      

Converged after 18 iterations.

Dipole moment: (-55.729953, -35.107712, -0.060108) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +586.205543
Potential:     -672.652695
External:        +0.000000
XC:            -549.651789
Entropy (-ST):   -1.698426
Local:          +27.156850
--------------------------
Free energy:   -610.640517
Extrapolated:  -609.791304

Fermi level: -5.21835

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.26132    0.13462
  0   310     -5.25117    0.12918
  0   311     -5.24779    0.12735
  0   312     -5.21771    0.11076

  1   309     -5.42945    0.39643
  1   310     -5.38909    0.37622
  1   311     -5.32862    0.33367
  1   312     -5.30385    0.31183



Forces in eV/Ang:
  0 O    -0.00000    0.00899    0.08060
  1 Re   -0.00000    0.08120   -2.91806
  2 Re    0.00000   -0.02661    1.93590
  3 O     3.38304    0.00150   -0.48914
  4 O    -3.38304    0.00150   -0.48914
  5 O     0.00000   -0.11424    3.46207
  6 O    -0.00000    0.10848   -3.00543
  7 Re    0.00000   -0.04997   -0.25297
  8 Re   -0.00000    0.33115   -0.97367
  9 O     3.42533   -0.06768   -0.15662
 10 O    -3.42533   -0.06768   -0.15662
 11 O    -0.00000    0.20576    2.71554
 12 O     0.00000   -0.01543    0.12430
 13 Re    0.00000   -0.12588   -0.06445
 14 Re    0.00000    0.00668    0.02848
 15 O    -0.02286   -0.00797   -0.00023
 16 O     0.02286   -0.00797   -0.00023
 17 O     0.00000   -0.46208    0.08136
 18 O    -0.00000    0.01860   -0.00771
 19 Re   -0.00000    0.00643   -0.04849
 20 Re   -0.00000    0.55046   -1.26717
 21 O     0.01953    0.23202    0.25834
 22 O    -0.01953    0.23202    0.25834
 23 O     0.00000   -0.01929    0.04340
 24 O    -0.00000    0.00696    0.10624
 25 Re    0.00000   -0.02253   -2.97217
 26 Re    0.00000   -0.00132    2.04234
 27 O     3.38936   -0.04303   -0.44970
 28 O    -3.38936   -0.04303   -0.44970
 29 O    -0.00000    0.05216    3.45158
 30 O     0.00000   -0.03264   -3.05362
 31 Re    0.00000   -0.04054   -0.21787
 32 Re    0.00000   -0.19767   -1.11110
 33 O     3.56689   -0.04148   -0.25999
 34 O    -3.56689   -0.04148   -0.25999
 35 O     0.00000   -0.04863    2.90291
 36 O     0.00000   -0.09234    0.15280
 37 Re    0.00000    0.00307   -0.30309
 38 Re    0.00000   -0.01891    0.01764
 39 O    -0.00776   -0.01056   -0.00499
 40 O     0.00776   -0.01056   -0.00499
 41 O    -0.00000    0.14992    0.34567
 42 O    -0.00000    0.01451    0.00825
 43 Re    0.00000   -0.03385   -0.11130
 44 Re   -0.00000    1.89539    0.11523
 45 O     0.05843    0.17460   -0.26621
 46 O    -0.05843    0.17460   -0.26621
 47 O     0.00000   -0.06270    0.02979
 48 O     0.00000   -0.02592    0.10079
 49 Re    0.00000   -0.02210   -2.92505
 50 Re   -0.00000    0.02842    1.92971
 51 O     3.38291    0.04105   -0.45132
 52 O    -3.38291    0.04105   -0.45132
 53 O     0.00000   -0.01371    3.51694
 54 O     0.00000   -0.06656   -2.99165
 55 Re   -0.00000    0.06737   -0.15747
 56 Re   -0.00000    0.00501   -0.42756
 57 O     3.44047    0.08611   -0.14170
 58 O    -3.44047    0.08611   -0.14170
 59 O     0.00000   -0.11223    2.64646
 60 O    -0.00000    0.00990   -0.06690
 61 Re   -0.00000    0.03594    0.18647
 62 Re    0.00000    0.00100    0.00343
 63 O     0.00706    0.00425   -0.01952
 64 O    -0.00706    0.00425   -0.01952
 65 O    -0.00000    0.20136   -0.10300
 66 O     0.00000    0.00776   -0.03277
 67 Re    0.00000    0.00779    0.07652
 68 Re    0.00000   -0.22483    0.37559
 69 O     0.31540    0.25870   -0.41563
 70 O    -0.31540    0.25870   -0.41563
 71 O     0.00000   -0.05969   -0.07628
 72 N     0.00000   -2.87028   -0.18021
 73 N     0.00000   -0.15081    1.38002
 74 O     0.00000   -0.15327    1.25003
 75 O    -0.00000    0.17196   -1.14831

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          O       N Re             
           Re   O      O           
        O   O      Re              
         Re   O     OO             
       Re O Oe   ReOO              
        O      O   Re   O          
          Re     O  O              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
        O  Re   OO Re  O           
         Re   O     OO             
          O      Re                
       Re   RO     OO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re O    Re O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.409406   24.447432    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.010132   25.516686    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.862018   26.679497    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.657049   24.415934    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:27:52  -3.90   +inf  -609.781117    3      1      
iter:   2  16:30:09  -4.31  -3.32  -609.788875    3      1      
iter:   3  16:32:27  -4.58  -2.98  -609.784423    3      1      
iter:   4  16:34:45  -5.01  -3.09  -609.778650    2      1      
iter:   5  16:37:02  -5.39  -4.11  -609.778503    2      1      
iter:   6  16:39:19  -5.58  -4.31  -609.778577    2      1      
iter:   7  16:41:36  -5.88  -4.38  -609.778566    2      1      
iter:   8  16:43:54  -6.22  -4.38  -609.778480    2      1      
iter:   9  16:46:12  -6.33  -4.49  -609.778558    2      1      
iter:  10  16:48:30  -6.60  -3.98  -609.778625    2      1      
iter:  11  16:50:48  -6.75  -4.20  -609.778456    2      1      
iter:  12  16:53:06  -7.04  -4.62  -609.778501    2      1      
iter:  13  16:55:24  -7.15  -4.80  -609.778489    2      1      
iter:  14  16:57:42  -7.34  -4.87  -609.778486    2      1      
iter:  15  17:00:00  -7.59  -4.90  -609.778505    2      1      

Converged after 15 iterations.

Dipole moment: (-55.729962, -35.108391, -0.059789) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +586.145818
Potential:     -672.589815
External:        +0.000000
XC:            -549.642177
Entropy (-ST):   -1.698534
Local:          +27.156936
--------------------------
Free energy:   -610.627772
Extrapolated:  -609.778505

Fermi level: -5.21859

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.26156    0.13462
  0   310     -5.25154    0.12926
  0   311     -5.24810    0.12739
  0   312     -5.21800    0.11079

  1   309     -5.42942    0.39632
  1   310     -5.38921    0.37615
  1   311     -5.32909    0.33387
  1   312     -5.30416    0.31190



Forces in eV/Ang:
  0 O    -0.00000    0.00910    0.08130
  1 Re   -0.00000    0.08074   -2.91977
  2 Re    0.00000   -0.02661    1.93353
  3 O     3.38274    0.00151   -0.48991
  4 O    -3.38274    0.00151   -0.48991
  5 O     0.00000   -0.11396    3.46007
  6 O    -0.00000    0.10844   -3.00834
  7 Re    0.00000   -0.04999   -0.25379
  8 Re   -0.00000    0.33071   -0.97514
  9 O     3.42559   -0.06762   -0.15698
 10 O    -3.42559   -0.06762   -0.15698
 11 O    -0.00000    0.20576    2.71617
 12 O     0.00000   -0.01523    0.12570
 13 Re    0.00000   -0.12640   -0.06169
 14 Re    0.00000    0.00639    0.02871
 15 O    -0.02295   -0.00793    0.00011
 16 O     0.02295   -0.00793    0.00011
 17 O     0.00000   -0.46097    0.08778
 18 O    -0.00000    0.01855   -0.00744
 19 Re   -0.00000    0.00654   -0.04711
 20 Re   -0.00000    0.55702   -1.25697
 21 O     0.01906    0.23219    0.25947
 22 O    -0.01906    0.23219    0.25947
 23 O     0.00000   -0.01910    0.04366
 24 O    -0.00000    0.00693    0.10698
 25 Re    0.00000   -0.02266   -2.97387
 26 Re    0.00000   -0.00131    2.03997
 27 O     3.38906   -0.04303   -0.45042
 28 O    -3.38906   -0.04303   -0.45042
 29 O    -0.00000    0.05200    3.44955
 30 O     0.00000   -0.03265   -3.05652
 31 Re    0.00000   -0.04054   -0.21871
 32 Re    0.00000   -0.19752   -1.11242
 33 O     3.56685   -0.04144   -0.26037
 34 O    -3.56685   -0.04144   -0.26037
 35 O     0.00000   -0.04864    2.90328
 36 O     0.00000   -0.09237    0.15403
 37 Re    0.00000    0.00333   -0.30717
 38 Re    0.00000   -0.01895    0.01855
 39 O    -0.00780   -0.01057   -0.00451
 40 O     0.00780   -0.01057   -0.00451
 41 O    -0.00000    0.15100    0.35019
 42 O    -0.00000    0.01422    0.00866
 43 Re    0.00000   -0.03384   -0.11038
 44 Re   -0.00000    1.90846    0.11951
 45 O     0.05369    0.17113   -0.26175
 46 O    -0.05369    0.17113   -0.26175
 47 O     0.00000   -0.06319    0.03036
 48 O     0.00000   -0.02598    0.10130
 49 Re    0.00000   -0.02155   -2.92676
 50 Re   -0.00000    0.02840    1.92731
 51 O     3.38261    0.04105   -0.45206
 52 O    -3.38261    0.04105   -0.45206
 53 O     0.00000   -0.01374    3.51524
 54 O     0.00000   -0.06646   -2.99447
 55 Re   -0.00000    0.06740   -0.15829
 56 Re   -0.00000    0.00514   -0.42892
 57 O     3.44066    0.08603   -0.14206
 58 O    -3.44066    0.08603   -0.14206
 59 O     0.00000   -0.11230    2.64703
 60 O    -0.00000    0.00996   -0.06622
 61 Re   -0.00000    0.03654    0.18834
 62 Re    0.00000    0.00122    0.00392
 63 O     0.00699    0.00431   -0.01932
 64 O    -0.00699    0.00431   -0.01932
 65 O    -0.00000    0.20120   -0.10388
 66 O     0.00000    0.00811   -0.03228
 67 Re    0.00000    0.00842    0.07731
 68 Re    0.00000   -0.23318    0.37792
 69 O     0.31866    0.26059   -0.41904
 70 O    -0.31866    0.26059   -0.41904
 71 O     0.00000   -0.05986   -0.07644
 72 N     0.00000   -2.93424   -0.20125
 73 N     0.00000   -0.15217    1.31641
 74 O     0.00000   -0.17350    1.30029
 75 O    -0.00000    0.17819   -1.16204

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          O       N Re             
           Re   O      O           
        O   O      Re              
         Re   O     OO             
       Re O Oe   ReOO              
        O      O   Re   O          
          Re     O  O              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
        O  Re   OO Re  O           
         Re   O     OO             
          O      Re                
       Re   RO     OO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re O    Re O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.419607   24.450753    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.011654   25.516411    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.853804   26.678748    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.662809   24.414788    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:16:35  -3.25   +inf  -609.772579    3      1      
iter:   2  17:18:51  -3.20  -2.81  -610.716457    3      1      
iter:   3  17:21:07  -3.53  -2.04  -609.778401    3      1      
iter:   4  17:23:26  -4.05  -2.88  -609.751099    3      1      
iter:   5  17:25:44  -4.51  -3.51  -609.750276    2      1      
iter:   6  17:28:02  -4.86  -3.92  -609.750180    2      1      
iter:   7  17:30:19  -5.08  -4.03  -609.750206    2      1      
iter:   8  17:32:36  -5.20  -4.07  -609.750120    2      1      
iter:   9  17:34:53  -5.58  -4.05  -609.750116    2      1      
iter:  10  17:37:11  -5.86  -4.26  -609.750004    2      1      
iter:  11  17:39:28  -6.20  -4.47  -609.750129    2      1      
iter:  12  17:41:45  -6.31  -4.19  -609.749970    2      1      
iter:  13  17:44:04  -6.48  -4.13  -609.749993    2      1      
iter:  14  17:46:22  -6.56  -4.58  -609.749969    2      1      
iter:  15  17:48:39  -6.90  -4.69  -609.750016    2      1      
iter:  16  17:50:58  -7.19  -4.65  -609.749989    2      1      
iter:  17  17:53:16  -7.24  -4.93  -609.750044    2      1      
iter:  18  17:55:34  -7.53  -4.51  -609.749974    2      1      

Converged after 18 iterations.

Dipole moment: (-55.729938, -35.108313, -0.062009) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +586.060882
Potential:     -672.498580
External:        +0.000000
XC:            -549.618527
Entropy (-ST):   -1.698922
Local:          +27.155712
--------------------------
Free energy:   -610.599435
Extrapolated:  -609.749974

Fermi level: -5.22074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.26355    0.13453
  0   310     -5.25372    0.12927
  0   311     -5.25018    0.12735
  0   312     -5.22015    0.11078

  1   309     -5.43146    0.39627
  1   310     -5.39127    0.37610
  1   311     -5.33152    0.33410
  1   312     -5.30636    0.31193



Forces in eV/Ang:
  0 O    -0.00000    0.00914    0.08156
  1 Re   -0.00000    0.07978   -2.91991
  2 Re    0.00000   -0.02666    1.93444
  3 O     3.38233    0.00152   -0.48998
  4 O    -3.38233    0.00152   -0.48998
  5 O     0.00000   -0.11324    3.45991
  6 O    -0.00000    0.10847   -3.00898
  7 Re    0.00000   -0.05011   -0.25501
  8 Re   -0.00000    0.32974   -0.97576
  9 O     3.42592   -0.06770   -0.15746
 10 O    -3.42592   -0.06770   -0.15746
 11 O    -0.00000    0.20558    2.71555
 12 O     0.00000   -0.01455    0.12726
 13 Re    0.00000   -0.12714   -0.05602
 14 Re    0.00000    0.00622    0.02800
 15 O    -0.02340   -0.00784   -0.00019
 16 O     0.02340   -0.00784   -0.00019
 17 O     0.00000   -0.45863    0.10317
 18 O    -0.00000    0.01900   -0.00828
 19 Re   -0.00000    0.00684   -0.04748
 20 Re   -0.00000    0.56230   -1.26042
 21 O     0.01670    0.23241    0.25822
 22 O    -0.01670    0.23241    0.25822
 23 O     0.00000   -0.01962    0.04253
 24 O    -0.00000    0.00685    0.10736
 25 Re    0.00000   -0.02296   -2.97398
 26 Re    0.00000   -0.00130    2.04078
 27 O     3.38866   -0.04301   -0.45047
 28 O    -3.38866   -0.04301   -0.45047
 29 O    -0.00000    0.05173    3.44924
 30 O     0.00000   -0.03267   -3.05725
 31 Re    0.00000   -0.04046   -0.21989
 32 Re    0.00000   -0.19721   -1.11275
 33 O     3.56665   -0.04131   -0.26086
 34 O    -3.56665   -0.04131   -0.26086
 35 O     0.00000   -0.04864    2.90246
 36 O     0.00000   -0.09300    0.15483
 37 Re   -0.00000    0.00412   -0.31609
 38 Re    0.00000   -0.01912    0.01846
 39 O    -0.00779   -0.01065   -0.00472
 40 O     0.00779   -0.01065   -0.00472
 41 O    -0.00000    0.15280    0.35897
 42 O    -0.00000    0.01323    0.00823
 43 Re    0.00000   -0.03295   -0.11291
 44 Re   -0.00000    1.93767    0.11217
 45 O     0.04605    0.16528   -0.25878
 46 O    -0.04605    0.16528   -0.25878
 47 O     0.00000   -0.06337    0.02984
 48 O     0.00000   -0.02594    0.10115
 49 Re    0.00000   -0.02042   -2.92681
 50 Re   -0.00000    0.02842    1.92811
 51 O     3.38219    0.04104   -0.45212
 52 O    -3.38219    0.04104   -0.45212
 53 O     0.00000   -0.01402    3.51593
 54 O     0.00000   -0.06634   -2.99494
 55 Re   -0.00000    0.06749   -0.15946
 56 Re   -0.00000    0.00559   -0.42972
 57 O     3.44079    0.08605   -0.14254
 58 O    -3.44079    0.08605   -0.14254
 59 O     0.00000   -0.11233    2.64657
 60 O    -0.00000    0.01021   -0.06665
 61 Re   -0.00000    0.03693    0.19060
 62 Re    0.00000    0.00142    0.00318
 63 O     0.00690    0.00447   -0.01990
 64 O    -0.00690    0.00447   -0.01990
 65 O    -0.00000    0.20121   -0.10756
 66 O     0.00000    0.00835   -0.03277
 67 Re    0.00000    0.00883    0.07766
 68 Re    0.00000   -0.24878    0.37620
 69 O     0.32539    0.26456   -0.42751
 70 O    -0.32539    0.26456   -0.42751
 71 O     0.00000   -0.06049   -0.07866
 72 N     0.00000   -2.98172   -0.20525
 73 N     0.00000   -0.17840    1.41540
 74 O     0.00000   -0.18007    1.23595
 75 O    -0.00000    0.20399   -1.18457

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          O       N Re             
           Re   O      O           
        O   O      Re              
         Re   O     OO             
       Re O Oe   ReOO              
        O      O   Re   O          
          Re     O  O              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
        O  Re   OO Re  O           
         Re   O     OO             
          O      Re                
       Re   RO     OO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re O    Re O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.432060   24.455386    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.014639   25.515684    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.844806   26.676429    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.669520   24.412388    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:16:00  -3.08   +inf  -609.857061    3      1      
iter:   2  18:18:20  -2.43  -2.44  -616.988658    3      1      
iter:   3  18:20:39  -2.77  -1.63  -609.735232    3      1      
iter:   4  18:22:56  -3.41  -2.87  -609.717452    3      1      
iter:   5  18:25:13  -3.86  -3.27  -609.715174    3      1      
iter:   6  18:27:30  -4.22  -3.67  -609.714302    2      1      
iter:   7  18:29:50  -4.55  -3.91  -609.713909    2      1      
iter:   8  18:32:11  -4.77  -4.03  -609.713859    2      1      
iter:   9  18:34:32  -5.21  -3.89  -609.713999    2      1      
iter:  10  18:36:51  -5.36  -3.69  -609.713476    2      1      
iter:  11  18:39:11  -5.56  -4.03  -609.713965    2      1      
iter:  12  18:41:32  -5.85  -3.95  -609.713531    2      1      
iter:  13  18:43:52  -6.02  -4.30  -609.713565    2      1      
iter:  14  18:46:10  -6.10  -4.23  -609.713564    2      1      
iter:  15  18:48:28  -6.47  -4.41  -609.713572    2      1      
iter:  16  18:50:45  -6.62  -4.42  -609.713550    2      1      
iter:  17  18:53:02  -6.68  -4.60  -609.713744    2      1      
iter:  18  18:55:08  -6.85  -4.22  -609.713573    2      1      
iter:  19  18:57:11  -7.09  -4.68  -609.713618    2      1      
iter:  20  18:59:13  -7.15  -4.85  -609.713625    2      1      
iter:  21  19:01:16  -7.44  -4.71  -609.713627    2      1      

Converged after 21 iterations.

Dipole moment: (-55.729929, -35.108808, -0.063414) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +586.273638
Potential:     -672.632507
External:        +0.000000
XC:            -549.658910
Entropy (-ST):   -1.698999
Local:          +27.153651
--------------------------
Free energy:   -610.563127
Extrapolated:  -609.713627

Fermi level: -5.22180

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.26477    0.13462
  0   310     -5.25440    0.12906
  0   311     -5.25154    0.12751
  0   312     -5.22068    0.11049

  1   309     -5.43288    0.39642
  1   310     -5.39254    0.37622
  1   311     -5.33273    0.33422
  1   312     -5.30746    0.31197



Forces in eV/Ang:
  0 O    -0.00000    0.00928    0.08065
  1 Re   -0.00000    0.07889   -2.91932
  2 Re    0.00000   -0.02672    1.93543
  3 O     3.38285    0.00153   -0.49034
  4 O    -3.38285    0.00153   -0.49034
  5 O     0.00000   -0.11222    3.46037
  6 O    -0.00000    0.10880   -3.00625
  7 Re    0.00000   -0.05023   -0.25341
  8 Re   -0.00000    0.32862   -0.97583
  9 O     3.42632   -0.06772   -0.15706
 10 O    -3.42632   -0.06772   -0.15706
 11 O    -0.00000    0.20522    2.71614
 12 O     0.00000   -0.01334    0.13166
 13 Re    0.00000   -0.12853   -0.04912
 14 Re    0.00000    0.00645    0.02847
 15 O    -0.02354   -0.00792   -0.00001
 16 O     0.02354   -0.00792   -0.00001
 17 O     0.00000   -0.45503    0.12070
 18 O    -0.00000    0.01867   -0.00798
 19 Re   -0.00000    0.00684   -0.04680
 20 Re   -0.00000    0.57190   -1.25481
 21 O     0.01386    0.23260    0.26069
 22 O    -0.01386    0.23260    0.26069
 23 O     0.00000   -0.01868    0.04319
 24 O    -0.00000    0.00678    0.10669
 25 Re    0.00000   -0.02348   -2.97314
 26 Re    0.00000   -0.00130    2.04176
 27 O     3.38917   -0.04297   -0.45077
 28 O    -3.38917   -0.04297   -0.45077
 29 O    -0.00000    0.05138    3.44949
 30 O     0.00000   -0.03273   -3.05462
 31 Re    0.00000   -0.04031   -0.21842
 32 Re    0.00000   -0.19723   -1.11243
 33 O     3.56638   -0.04118   -0.26060
 34 O    -3.56638   -0.04118   -0.26060
 35 O     0.00000   -0.04865    2.90289
 36 O     0.00000   -0.09375    0.15784
 37 Re   -0.00000    0.00594   -0.32777
 38 Re    0.00000   -0.01915    0.01990
 39 O    -0.00786   -0.01062   -0.00461
 40 O     0.00786   -0.01062   -0.00461
 41 O    -0.00000    0.15553    0.36799
 42 O    -0.00000    0.01233    0.00856
 43 Re    0.00000   -0.03301   -0.11051
 44 Re   -0.00000    1.96437    0.07804
 45 O     0.03531    0.15740   -0.25084
 46 O    -0.03531    0.15740   -0.25084
 47 O     0.00000   -0.06504    0.03212
 48 O     0.00000   -0.02594    0.09987
 49 Re    0.00000   -0.01919   -2.92612
 50 Re   -0.00000    0.02846    1.92903
 51 O     3.38268    0.04101   -0.45245
 52 O    -3.38268    0.04101   -0.45245
 53 O     0.00000   -0.01432    3.51709
 54 O     0.00000   -0.06639   -2.99203
 55 Re   -0.00000    0.06751   -0.15805
 56 Re   -0.00000    0.00619   -0.42997
 57 O     3.44091    0.08601   -0.14222
 58 O    -3.44091    0.08601   -0.14222
 59 O     0.00000   -0.11222    2.64731
 60 O    -0.00000    0.01112   -0.06588
 61 Re   -0.00000    0.03716    0.19467
 62 Re    0.00000    0.00109    0.00389
 63 O     0.00694    0.00466   -0.02026
 64 O    -0.00694    0.00466   -0.02026
 65 O    -0.00000    0.20201   -0.10850
 66 O     0.00000    0.00953   -0.03224
 67 Re    0.00000    0.01008    0.07911
 68 Re    0.00000   -0.26915    0.37697
 69 O     0.33374    0.27144   -0.43501
 70 O    -0.33374    0.27144   -0.43501
 71 O     0.00000   -0.06115   -0.07992
 72 N     0.00000   -2.96839   -0.40232
 73 N     0.00000   -0.25838    1.56167
 74 O     0.00000   -0.17824    1.19860
 75 O    -0.00000    0.19856   -1.15832

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          O       N Re             
           Re   O      O           
        O   O      Re              
         Re   O     OO             
       Re O Oe   ReOO              
        O      O   Re   O          
          Re     O  O              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
        O  Re   OO Re  O           
         Re   O     OO             
          O      Re                
       Re   RO     OO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re O    Re O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.427320   24.452465    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.015478   25.514345    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.850632   26.676046    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.665217   24.411282    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:20:15  -3.64   +inf  -609.763714    3      1      
iter:   2  19:22:35  -3.07  -2.77  -611.535361    3      1      
iter:   3  19:24:55  -3.35  -1.90  -609.728465    3      1      
iter:   4  19:27:11  -4.07  -3.29  -609.728227    3      1      
iter:   5  19:29:27  -4.61  -3.51  -609.726159    3      1      
iter:   6  19:31:44  -4.96  -3.76  -609.725119    2      1      
iter:   7  19:34:03  -5.31  -4.18  -609.725032    2      1      
iter:   8  19:36:21  -5.44  -4.19  -609.725431    2      1      
iter:   9  19:38:38  -5.87  -3.83  -609.724974    2      1      
iter:  10  19:40:54  -5.92  -4.00  -609.725068    2      1      
iter:  11  19:43:11  -6.30  -4.22  -609.724899    2      1      
iter:  12  19:45:29  -6.46  -4.40  -609.724927    2      1      
iter:  13  19:47:47  -6.61  -4.62  -609.724933    2      1      
iter:  14  19:50:04  -6.64  -4.65  -609.724990    2      1      
iter:  15  19:52:22  -6.99  -4.29  -609.724909    2      1      
iter:  16  19:54:41  -7.04  -4.29  -609.724966    2      1      
iter:  17  19:57:00  -7.16  -4.76  -609.724905    2      1      
iter:  18  19:59:19  -7.38  -4.80  -609.724949    2      1      
iter:  19  20:01:39  -7.60  -4.95  -609.724947    2      1      

Converged after 19 iterations.

Dipole moment: (-55.729897, -35.107399, -0.062052) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +586.639270
Potential:     -672.945105
External:        +0.000000
XC:            -549.721456
Entropy (-ST):   -1.698606
Local:          +27.151646
--------------------------
Free energy:   -610.574250
Extrapolated:  -609.724947

Fermi level: -5.22039

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.26339    0.13464
  0   310     -5.25303    0.12909
  0   311     -5.25011    0.12750
  0   312     -5.21937    0.11055

  1   309     -5.43154    0.39645
  1   310     -5.39121    0.37627
  1   311     -5.33118    0.33411
  1   312     -5.30599    0.31193



Forces in eV/Ang:
  0 O    -0.00000    0.00928    0.08050
  1 Re   -0.00000    0.07953   -2.91869
  2 Re    0.00000   -0.02671    1.93528
  3 O     3.38292    0.00152   -0.48985
  4 O    -3.38292    0.00152   -0.48985
  5 O     0.00000   -0.11259    3.46142
  6 O    -0.00000    0.10880   -3.00577
  7 Re    0.00000   -0.05017   -0.25326
  8 Re   -0.00000    0.32905   -0.97556
  9 O     3.42618   -0.06768   -0.15666
 10 O    -3.42618   -0.06768   -0.15666
 11 O    -0.00000    0.20538    2.71600
 12 O     0.00000   -0.01341    0.13089
 13 Re    0.00000   -0.12901   -0.05231
 14 Re    0.00000    0.00651    0.02862
 15 O    -0.02355   -0.00798    0.00017
 16 O     0.02355   -0.00798    0.00017
 17 O     0.00000   -0.45660    0.11397
 18 O    -0.00000    0.01829   -0.00770
 19 Re   -0.00000    0.00651   -0.04688
 20 Re   -0.00000    0.55683   -1.27387
 21 O     0.01478    0.23218    0.26197
 22 O    -0.01478    0.23218    0.26197
 23 O     0.00000   -0.01779    0.04442
 24 O    -0.00000    0.00684    0.10654
 25 Re    0.00000   -0.02351   -2.97248
 26 Re    0.00000   -0.00133    2.04164
 27 O     3.38924   -0.04298   -0.45031
 28 O    -3.38924   -0.04298   -0.45031
 29 O    -0.00000    0.05156    3.45032
 30 O     0.00000   -0.03272   -3.05414
 31 Re    0.00000   -0.04026   -0.21820
 32 Re    0.00000   -0.19739   -1.11209
 33 O     3.56652   -0.04125   -0.26017
 34 O    -3.56652   -0.04125   -0.26017
 35 O     0.00000   -0.04871    2.90299
 36 O     0.00000   -0.09389    0.15731
 37 Re   -0.00000    0.00628   -0.32331
 38 Re    0.00000   -0.01897    0.01910
 39 O    -0.00793   -0.01058   -0.00458
 40 O     0.00793   -0.01058   -0.00458
 41 O    -0.00000    0.15620    0.36194
 42 O    -0.00000    0.01289    0.00895
 43 Re    0.00000   -0.03350   -0.11015
 44 Re   -0.00000    1.93553    0.01634
 45 O     0.04073    0.16048   -0.25546
 46 O    -0.04073    0.16048   -0.25546
 47 O     0.00000   -0.06504    0.03347
 48 O     0.00000   -0.02601    0.09999
 49 Re    0.00000   -0.01975   -2.92557
 50 Re   -0.00000    0.02848    1.92893
 51 O     3.38276    0.04102   -0.45198
 52 O    -3.38276    0.04102   -0.45198
 53 O     0.00000   -0.01424    3.51730
 54 O     0.00000   -0.06646   -2.99168
 55 Re   -0.00000    0.06737   -0.15779
 56 Re   -0.00000    0.00599   -0.42931
 57 O     3.44089    0.08601   -0.14180
 58 O    -3.44089    0.08601   -0.14180
 59 O     0.00000   -0.11227    2.64714
 60 O    -0.00000    0.01137   -0.06595
 61 Re   -0.00000    0.03674    0.19248
 62 Re    0.00000    0.00104    0.00425
 63 O     0.00697    0.00456   -0.01977
 64 O    -0.00697    0.00456   -0.01977
 65 O    -0.00000    0.20135   -0.10759
 66 O     0.00000    0.00934   -0.03226
 67 Re    0.00000    0.00995    0.07853
 68 Re    0.00000   -0.25625    0.37805
 69 O     0.33004    0.27045   -0.43122
 70 O    -0.33004    0.27045   -0.43122
 71 O     0.00000   -0.06109   -0.07768
 72 N     0.00000   -2.87550   -0.36187
 73 N     0.00000   -0.26379    1.64193
 74 O     0.00000   -0.19603    1.19321
 75 O    -0.00000    0.25474   -1.08304

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          O       N Re             
           Re   O      O           
        O   O      Re              
         Re   O     OO             
       Re O Oe   ReOO              
        O      O   Re   O          
          Re     O  O              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
        O  Re   OO Re  O           
         Re   O     OO             
          O      Re                
       Re   RO     OO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re O    Re O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.429850   24.451445    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.014812   25.513973    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.849720   26.675560    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.666785   24.411291    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:09:04  -4.23   +inf  -609.749274    3      1      
iter:   2  20:11:23  -3.09  -2.76  -611.436358    3      1      
iter:   3  20:13:42  -3.39  -1.92  -609.732258    3      1      
iter:   4  20:16:00  -3.93  -2.96  -609.718260    3      1      
iter:   5  20:18:18  -4.64  -3.66  -609.717811    2      1      
iter:   6  20:20:37  -4.94  -4.02  -609.717322    2      1      
iter:   7  20:22:56  -5.23  -4.20  -609.717380    2      1      
iter:   8  20:25:14  -5.16  -4.07  -609.717596    2      1      
iter:   9  20:27:32  -5.78  -3.64  -609.717384    2      1      
iter:  10  20:29:50  -6.06  -4.18  -609.717228    2      1      
iter:  11  20:32:07  -6.47  -4.29  -609.717332    2      1      
iter:  12  20:34:24  -6.66  -4.38  -609.717295    2      1      
iter:  13  20:36:37  -6.67  -4.64  -609.717276    2      1      
iter:  14  20:38:51  -6.72  -4.77  -609.717258    2      1      
iter:  15  20:41:05  -7.19  -4.44  -609.717328    2      1      
iter:  16  20:43:12  -7.09  -4.37  -609.717240    2      1      
iter:  17  20:45:15  -7.41  -4.83  -609.717293    2      1      

Converged after 17 iterations.

Dipole moment: (-55.729936, -35.106912, -0.063612) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +586.403104
Potential:     -672.751022
External:        +0.000000
XC:            -549.672532
Entropy (-ST):   -1.698841
Local:          +27.152577
--------------------------
Free energy:   -610.566714
Extrapolated:  -609.717293

Fermi level: -5.22192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.26499    0.13468
  0   310     -5.25453    0.12907
  0   311     -5.25173    0.12755
  0   312     -5.22082    0.11050

  1   309     -5.43308    0.39645
  1   310     -5.39272    0.37625
  1   311     -5.33275    0.33414
  1   312     -5.30755    0.31194



Forces in eV/Ang:
  0 O    -0.00000    0.00928    0.08093
  1 Re   -0.00000    0.07942   -2.91912
  2 Re    0.00000   -0.02673    1.93515
  3 O     3.38315    0.00153   -0.48958
  4 O    -3.38315    0.00153   -0.48958
  5 O     0.00000   -0.11261    3.46061
  6 O    -0.00000    0.10885   -3.00633
  7 Re    0.00000   -0.05020   -0.25280
  8 Re   -0.00000    0.32905   -0.97549
  9 O     3.42633   -0.06767   -0.15645
 10 O    -3.42633   -0.06767   -0.15645
 11 O    -0.00000    0.20539    2.71632
 12 O     0.00000   -0.01351    0.13101
 13 Re    0.00000   -0.12906   -0.05066
 14 Re    0.00000    0.00658    0.02941
 15 O    -0.02372   -0.00796    0.00110
 16 O     0.02372   -0.00796    0.00110
 17 O     0.00000   -0.45463    0.11560
 18 O    -0.00000    0.01868   -0.00708
 19 Re   -0.00000    0.00667   -0.04791
 20 Re   -0.00000    0.55479   -1.26655
 21 O     0.01389    0.23302    0.26000
 22 O    -0.01389    0.23302    0.26000
 23 O     0.00000   -0.01771    0.04251
 24 O    -0.00000    0.00681    0.10696
 25 Re    0.00000   -0.02354   -2.97294
 26 Re    0.00000   -0.00132    2.04144
 27 O     3.38946   -0.04299   -0.45002
 28 O    -3.38946   -0.04299   -0.45002
 29 O    -0.00000    0.05160    3.44948
 30 O     0.00000   -0.03271   -3.05482
 31 Re    0.00000   -0.04027   -0.21779
 32 Re    0.00000   -0.19737   -1.11216
 33 O     3.56657   -0.04123   -0.25988
 34 O    -3.56657   -0.04123   -0.25988
 35 O     0.00000   -0.04875    2.90331
 36 O     0.00000   -0.09330    0.15712
 37 Re   -0.00000    0.00539   -0.32283
 38 Re    0.00000   -0.01921    0.01970
 39 O    -0.00794   -0.01059   -0.00352
 40 O     0.00794   -0.01059   -0.00352
 41 O    -0.00000    0.15652    0.36421
 42 O    -0.00000    0.01224    0.00888
 43 Re    0.00000   -0.03373   -0.10939
 44 Re   -0.00000    1.94005    0.03859
 45 O     0.04257    0.15934   -0.26133
 46 O    -0.04257    0.15934   -0.26133
 47 O     0.00000   -0.06519    0.03187
 48 O     0.00000   -0.02600    0.10032
 49 Re    0.00000   -0.01966   -2.92599
 50 Re   -0.00000    0.02848    1.92876
 51 O     3.38299    0.04102   -0.45170
 52 O    -3.38299    0.04102   -0.45170
 53 O     0.00000   -0.01421    3.51647
 54 O     0.00000   -0.06651   -2.99226
 55 Re   -0.00000    0.06740   -0.15737
 56 Re   -0.00000    0.00603   -0.42962
 57 O     3.44103    0.08598   -0.14154
 58 O    -3.44103    0.08598   -0.14154
 59 O     0.00000   -0.11228    2.64764
 60 O    -0.00000    0.01120   -0.06590
 61 Re   -0.00000    0.03693    0.19362
 62 Re    0.00000    0.00106    0.00462
 63 O     0.00692    0.00459   -0.01893
 64 O    -0.00692    0.00459   -0.01893
 65 O    -0.00000    0.20239   -0.10712
 66 O     0.00000    0.00973   -0.03178
 67 Re    0.00000    0.00992    0.07903
 68 Re    0.00000   -0.26188    0.37831
 69 O     0.33155    0.27033   -0.43369
 70 O    -0.33155    0.27033   -0.43369
 71 O     0.00000   -0.06136   -0.07942
 72 N     0.00000   -2.94339   -0.21181
 73 N     0.00000   -0.20948    1.47664
 74 O     0.00000   -0.18912    1.20417
 75 O    -0.00000    0.25070   -1.10154

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          O       N Re             
           Re   O      O           
        O   O      Re              
         Re   O     OO             
       Re O Oe   ReOO              
        O      O   Re   O          
          Re     O  O              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
        O  Re   OO Re  O           
         Re   O     OO             
          O      Re                
       Re   RO     OO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re O    Re O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.436096   24.451801    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.015253   25.512722    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.847378   26.673173    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.670458   24.410475    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:03:00  -3.75   +inf  -609.717213    3      1      
iter:   2  21:05:20  -3.25  -2.84  -610.789693    3      1      
iter:   3  21:07:40  -3.52  -2.01  -609.711292    3      1      
iter:   4  21:10:01  -3.97  -2.95  -609.696905    3      1      
iter:   5  21:12:21  -4.62  -3.81  -609.696385    2      1      
iter:   6  21:14:40  -4.90  -4.25  -609.695979    2      1      
iter:   7  21:17:01  -5.28  -4.27  -609.696151    2      1      
iter:   8  21:19:20  -5.49  -4.22  -609.696098    2      1      
iter:   9  21:21:41  -6.01  -3.99  -609.696205    2      1      
iter:  10  21:24:00  -6.26  -4.38  -609.696090    2      1      
iter:  11  21:26:20  -6.48  -4.31  -609.696172    2      1      
iter:  12  21:28:39  -6.45  -4.53  -609.696130    2      1      
iter:  13  21:30:59  -6.66  -4.61  -609.696125    2      1      
iter:  14  21:33:17  -6.92  -4.85  -609.696100    2      1      
iter:  15  21:35:32  -7.29  -4.59  -609.696154    2      1      
iter:  16  21:37:37  -7.22  -4.77  -609.696085    2      1      
iter:  17  21:39:40  -7.53  -4.82  -609.696125    2      1      

Converged after 17 iterations.

Dipole moment: (-55.729888, -35.107157, -0.063998) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +586.431541
Potential:     -672.757215
External:        +0.000000
XC:            -549.675426
Entropy (-ST):   -1.699160
Local:          +27.154554
--------------------------
Free energy:   -610.545705
Extrapolated:  -609.696125

Fermi level: -5.22205

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.26505    0.13463
  0   310     -5.25455    0.12900
  0   311     -5.25185    0.12754
  0   312     -5.22084    0.11044

  1   309     -5.43323    0.39646
  1   310     -5.39287    0.37626
  1   311     -5.33295    0.33419
  1   312     -5.30768    0.31195



Forces in eV/Ang:
  0 O    -0.00000    0.00927    0.08077
  1 Re   -0.00000    0.07897   -2.91817
  2 Re    0.00000   -0.02676    1.93591
  3 O     3.38304    0.00153   -0.48943
  4 O    -3.38304    0.00153   -0.48943
  5 O     0.00000   -0.11228    3.46105
  6 O    -0.00000    0.10898   -3.00576
  7 Re    0.00000   -0.05026   -0.25282
  8 Re   -0.00000    0.32873   -0.97502
  9 O     3.42653   -0.06773   -0.15621
 10 O    -3.42653   -0.06773   -0.15621
 11 O    -0.00000    0.20522    2.71612
 12 O     0.00000   -0.01319    0.13225
 13 Re    0.00000   -0.12935   -0.04872
 14 Re    0.00000    0.00664    0.02912
 15 O    -0.02391   -0.00802    0.00112
 16 O     0.02391   -0.00802    0.00112
 17 O     0.00000   -0.45268    0.12101
 18 O    -0.00000    0.01876   -0.00764
 19 Re   -0.00000    0.00704   -0.04785
 20 Re   -0.00000    0.55796   -1.25993
 21 O     0.01247    0.23327    0.26052
 22 O    -0.01247    0.23327    0.26052
 23 O     0.00000   -0.01763    0.04172
 24 O    -0.00000    0.00676    0.10687
 25 Re    0.00000   -0.02371   -2.97195
 26 Re    0.00000   -0.00133    2.04217
 27 O     3.38937   -0.04298   -0.44986
 28 O    -3.38937   -0.04298   -0.44986
 29 O    -0.00000    0.05151    3.44990
 30 O     0.00000   -0.03270   -3.05429
 31 Re    0.00000   -0.04026   -0.21785
 32 Re    0.00000   -0.19728   -1.11175
 33 O     3.56649   -0.04114   -0.25968
 34 O    -3.56649   -0.04114   -0.25968
 35 O     0.00000   -0.04879    2.90298
 36 O     0.00000   -0.09361    0.15795
 37 Re   -0.00000    0.00511   -0.32804
 38 Re    0.00000   -0.01934    0.01986
 39 O    -0.00807   -0.01058   -0.00350
 40 O     0.00807   -0.01058   -0.00350
 41 O    -0.00000    0.15790    0.36889
 42 O    -0.00000    0.01175    0.00857
 43 Re    0.00000   -0.03325   -0.10969
 44 Re   -0.00000    1.95268    0.03775
 45 O     0.03990    0.15613   -0.26198
 46 O    -0.03990    0.15613   -0.26198
 47 O     0.00000   -0.06573    0.03187
 48 O     0.00000   -0.02597    0.09998
 49 Re    0.00000   -0.01913   -2.92498
 50 Re   -0.00000    0.02850    1.92946
 51 O     3.38288    0.04102   -0.45155
 52 O    -3.38288    0.04102   -0.45155
 53 O     0.00000   -0.01433    3.51720
 54 O     0.00000   -0.06653   -2.99162
 55 Re   -0.00000    0.06744   -0.15743
 56 Re   -0.00000    0.00627   -0.42958
 57 O     3.44113    0.08598   -0.14131
 58 O    -3.44113    0.08598   -0.14131
 59 O     0.00000   -0.11224    2.64751
 60 O    -0.00000    0.01135   -0.06568
 61 Re   -0.00000    0.03691    0.19476
 62 Re    0.00000    0.00108    0.00452
 63 O     0.00685    0.00475   -0.01902
 64 O    -0.00685    0.00475   -0.01902
 65 O    -0.00000    0.20288   -0.10904
 66 O     0.00000    0.00998   -0.03217
 67 Re    0.00000    0.00991    0.07937
 68 Re    0.00000   -0.27231    0.37996
 69 O     0.33635    0.27336   -0.43842
 70 O    -0.33635    0.27336   -0.43842
 71 O     0.00000   -0.06169   -0.08056
 72 N     0.00000   -2.98585   -0.22304
 73 N     0.00000   -0.18977    1.36834
 74 O     0.00000   -0.21028    1.26544
 75 O    -0.00000    0.24308   -1.09715

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          O       N Re             
           Re   O      O           
        O   O      Re              
         Re   O     OO             
       Re O Oe   ReOO              
        O      O   Re   O          
          Re     O  O              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
        O  Re   OO Re  O           
         Re   O     OO             
          O      Re                
       Re   RO     OO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re O    Re O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.443183   24.449867    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.016310   25.508791    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.847517   26.669186    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.674341   24.409745    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:49:00  -3.55   +inf  -609.691924    2      1      
iter:   2  21:51:18  -3.13  -2.79  -611.138679    3      1      
iter:   3  21:53:35  -3.43  -1.95  -609.673357    3      1      
iter:   4  21:55:52  -3.98  -3.17  -609.667221    3      1      
iter:   5  21:58:09  -4.60  -3.61  -609.666663    2      1      
iter:   6  22:00:28  -4.78  -4.07  -609.666133    2      1      
iter:   7  22:02:47  -5.13  -4.23  -609.666295    2      1      
iter:   8  22:05:07  -5.28  -4.23  -609.666453    2      1      
iter:   9  22:07:28  -5.76  -3.75  -609.666371    2      1      
iter:  10  22:09:49  -6.06  -4.27  -609.666228    2      1      
iter:  11  22:12:11  -6.27  -4.28  -609.666390    2      1      
iter:  12  22:14:34  -6.39  -4.35  -609.666293    2      1      
iter:  13  22:16:57  -6.54  -4.66  -609.666282    2      1      
iter:  14  22:19:18  -6.73  -4.77  -609.666279    2      1      
iter:  15  22:21:41  -7.15  -4.26  -609.666329    2      1      
iter:  16  22:24:03  -7.06  -4.51  -609.666238    2      1      
iter:  17  22:26:25  -7.24  -4.67  -609.666307    2      1      
iter:  18  22:28:48  -7.35  -4.90  -609.666279    2      1      
iter:  19  22:31:10  -7.65  -5.06  -609.666280    2      1      

Converged after 19 iterations.

Dipole moment: (-55.729866, -35.105734, -0.068358) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +586.474018
Potential:     -672.764212
External:        +0.000000
XC:            -549.679005
Entropy (-ST):   -1.699644
Local:          +27.152741
--------------------------
Free energy:   -610.516102
Extrapolated:  -609.666280

Fermi level: -5.22617

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.26905    0.13457
  0   310     -5.25868    0.12902
  0   311     -5.25592    0.12752
  0   312     -5.22496    0.11044

  1   309     -5.43729    0.39644
  1   310     -5.39692    0.37623
  1   311     -5.33720    0.33431
  1   312     -5.31183    0.31198



Forces in eV/Ang:
  0 O    -0.00000    0.00932    0.08082
  1 Re   -0.00000    0.07855   -2.91811
  2 Re    0.00000   -0.02676    1.93619
  3 O     3.38301    0.00153   -0.48934
  4 O    -3.38301    0.00153   -0.48934
  5 O     0.00000   -0.11198    3.46134
  6 O    -0.00000    0.10908   -3.00561
  7 Re    0.00000   -0.05037   -0.25280
  8 Re   -0.00000    0.32848   -0.97462
  9 O     3.42671   -0.06786   -0.15598
 10 O    -3.42671   -0.06786   -0.15598
 11 O    -0.00000    0.20510    2.71552
 12 O     0.00000   -0.01335    0.13285
 13 Re    0.00000   -0.12980   -0.04676
 14 Re    0.00000    0.00668    0.02889
 15 O    -0.02422   -0.00805    0.00099
 16 O     0.02422   -0.00805    0.00099
 17 O     0.00000   -0.44954    0.12442
 18 O    -0.00000    0.01923   -0.00750
 19 Re   -0.00000    0.00749   -0.04776
 20 Re   -0.00000    0.55498   -1.26497
 21 O     0.01066    0.23378    0.25985
 22 O    -0.01066    0.23378    0.25985
 23 O     0.00000   -0.01721    0.03991
 24 O    -0.00000    0.00669    0.10702
 25 Re    0.00000   -0.02396   -2.97188
 26 Re    0.00000   -0.00134    2.04242
 27 O     3.38936   -0.04295   -0.44974
 28 O    -3.38936   -0.04295   -0.44974
 29 O    -0.00000    0.05148    3.45011
 30 O     0.00000   -0.03270   -3.05425
 31 Re    0.00000   -0.04018   -0.21789
 32 Re    0.00000   -0.19712   -1.11158
 33 O     3.56637   -0.04100   -0.25945
 34 O    -3.56637   -0.04100   -0.25945
 35 O     0.00000   -0.04882    2.90234
 36 O     0.00000   -0.09363    0.15812
 37 Re    0.00000    0.00392   -0.33222
 38 Re    0.00000   -0.01950    0.02004
 39 O    -0.00796   -0.01050   -0.00365
 40 O     0.00796   -0.01050   -0.00365
 41 O    -0.00000    0.15946    0.37397
 42 O    -0.00000    0.01108    0.00871
 43 Re    0.00000   -0.03298   -0.10999
 44 Re   -0.00000    1.96994    0.03983
 45 O     0.04158    0.15378   -0.26930
 46 O    -0.04158    0.15378   -0.26930
 47 O     0.00000   -0.06671    0.03103
 48 O     0.00000   -0.02600    0.09986
 49 Re    0.00000   -0.01857   -2.92485
 50 Re   -0.00000    0.02849    1.92965
 51 O     3.38285    0.04100   -0.45145
 52 O    -3.38285    0.04100   -0.45145
 53 O     0.00000   -0.01445    3.51773
 54 O     0.00000   -0.06643   -2.99133
 55 Re   -0.00000    0.06746   -0.15742
 56 Re   -0.00000    0.00656   -0.42976
 57 O     3.44119    0.08599   -0.14107
 58 O    -3.44119    0.08599   -0.14107
 59 O     0.00000   -0.11228    2.64715
 60 O    -0.00000    0.01138   -0.06582
 61 Re   -0.00000    0.03699    0.19603
 62 Re    0.00000    0.00115    0.00442
 63 O     0.00676    0.00484   -0.01927
 64 O    -0.00676    0.00484   -0.01927
 65 O    -0.00000    0.20408   -0.11054
 66 O     0.00000    0.01034   -0.03245
 67 Re    0.00000    0.01013    0.08061
 68 Re    0.00000   -0.28493    0.38401
 69 O     0.34087    0.27591   -0.44330
 70 O    -0.34087    0.27591   -0.44330
 71 O     0.00000   -0.06224   -0.08269
 72 N     0.00000   -3.03629   -0.27191
 73 N     0.00000   -0.17934    1.39360
 74 O     0.00000   -0.22950    1.27391
 75 O    -0.00000    0.24155   -1.08236

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          O       N Re             
           Re   O      O           
        O   O      Re              
         Re   O     OO             
       Re O Oe   ReOO              
        O      O   Re   O          
          Re     O  O              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
        O  Re   OO Re  O           
         Re   O     OO             
          O      Re                
       Re   RO     OO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re O    Re O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.453240   24.446388    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.018353   25.503014    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.847977   26.663281    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.679715   24.410279    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:45:23  -3.23   +inf  -609.644206    2      1      
iter:   2  22:47:43  -3.16  -2.83  -610.887516    3      1      
iter:   3  22:50:02  -3.49  -1.98  -609.629249    3      1      
iter:   4  22:52:22  -3.97  -3.08  -609.623265    3      1      
iter:   5  22:54:41  -4.57  -3.30  -609.621215    3      1      
iter:   6  22:56:59  -4.63  -3.89  -609.620606    2      1      
iter:   7  22:59:17  -4.90  -3.98  -609.620699    2      1      
iter:   8  23:01:34  -5.22  -4.02  -609.620596    2      1      
iter:   9  23:03:51  -5.62  -3.94  -609.620839    2      1      
iter:  10  23:06:08  -5.91  -3.92  -609.620484    2      1      
iter:  11  23:08:26  -6.10  -4.25  -609.620678    2      1      
iter:  12  23:10:46  -6.28  -4.23  -609.620511    2      1      
iter:  13  23:13:06  -6.47  -4.30  -609.620537    2      1      
iter:  14  23:15:28  -6.60  -4.52  -609.620567    2      1      
iter:  15  23:17:50  -6.79  -4.18  -609.620631    2      1      
iter:  16  23:20:12  -6.99  -4.35  -609.620543    2      1      
iter:  17  23:22:35  -7.16  -4.67  -609.620610    2      1      
iter:  18  23:24:48  -7.38  -4.78  -609.620556    2      1      
iter:  19  23:27:02  -7.53  -4.80  -609.620564    2      1      

Converged after 19 iterations.

Dipole moment: (-55.729884, -35.103688, -0.076430) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +586.329285
Potential:     -672.600905
External:        +0.000000
XC:            -549.651398
Entropy (-ST):   -1.700508
Local:          +27.152709
--------------------------
Free energy:   -610.470818
Extrapolated:  -609.620564

Fermi level: -5.23369

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.27656    0.13457
  0   310     -5.26603    0.12892
  0   311     -5.26351    0.12756
  0   312     -5.23223    0.11030

  1   309     -5.44488    0.39647
  1   310     -5.40444    0.37623
  1   311     -5.34479    0.33436
  1   312     -5.31943    0.31205



Forces in eV/Ang:
  0 O    -0.00000    0.00932    0.08090
  1 Re   -0.00000    0.07812   -2.91819
  2 Re    0.00000   -0.02679    1.93693
  3 O     3.38325    0.00153   -0.48923
  4 O    -3.38325    0.00153   -0.48923
  5 O     0.00000   -0.11160    3.46162
  6 O    -0.00000    0.10926   -3.00482
  7 Re    0.00000   -0.05053   -0.25239
  8 Re   -0.00000    0.32832   -0.97358
  9 O     3.42704   -0.06803   -0.15592
 10 O    -3.42704   -0.06803   -0.15592
 11 O    -0.00000    0.20486    2.71550
 12 O     0.00000   -0.01364    0.13395
 13 Re    0.00000   -0.13008   -0.04392
 14 Re    0.00000    0.00695    0.02877
 15 O    -0.02470   -0.00814    0.00090
 16 O     0.02470   -0.00814    0.00090
 17 O     0.00000   -0.44492    0.12950
 18 O    -0.00000    0.01974   -0.00688
 19 Re   -0.00000    0.00774   -0.04749
 20 Re   -0.00000    0.55109   -1.26903
 21 O     0.00837    0.23480    0.25875
 22 O    -0.00837    0.23480    0.25875
 23 O     0.00000   -0.01661    0.03637
 24 O    -0.00000    0.00662    0.10726
 25 Re    0.00000   -0.02429   -2.97194
 26 Re    0.00000   -0.00135    2.04307
 27 O     3.38963   -0.04292   -0.44960
 28 O    -3.38963   -0.04292   -0.44960
 29 O    -0.00000    0.05151    3.45028
 30 O     0.00000   -0.03270   -3.05363
 31 Re    0.00000   -0.04010   -0.21758
 32 Re    0.00000   -0.19710   -1.11117
 33 O     3.56623   -0.04079   -0.25935
 34 O    -3.56623   -0.04079   -0.25935
 35 O     0.00000   -0.04889    2.90230
 36 O     0.00000   -0.09331    0.15886
 37 Re    0.00000    0.00228   -0.33686
 38 Re    0.00000   -0.01972    0.02072
 39 O    -0.00786   -0.01044   -0.00387
 40 O     0.00786   -0.01044   -0.00387
 41 O    -0.00000    0.16128    0.38194
 42 O    -0.00000    0.01025    0.00832
 43 Re    0.00000   -0.03243   -0.10849
 44 Re   -0.00000    2.00635    0.09104
 45 O     0.04643    0.15012   -0.28214
 46 O    -0.04643    0.15012   -0.28214
 47 O     0.00000   -0.06830    0.02892
 48 O     0.00000   -0.02600    0.09979
 49 Re    0.00000   -0.01794   -2.92481
 50 Re   -0.00000    0.02851    1.93028
 51 O     3.38309    0.04098   -0.45134
 52 O    -3.38309    0.04098   -0.45134
 53 O     0.00000   -0.01466    3.51816
 54 O     0.00000   -0.06635   -2.99037
 55 Re   -0.00000    0.06751   -0.15709
 56 Re   -0.00000    0.00706   -0.42987
 57 O     3.44131    0.08598   -0.14097
 58 O    -3.44131    0.08598   -0.14097
 59 O     0.00000   -0.11224    2.64744
 60 O    -0.00000    0.01138   -0.06562
 61 Re   -0.00000    0.03684    0.19794
 62 Re    0.00000    0.00102    0.00462
 63 O     0.00661    0.00505   -0.01961
 64 O    -0.00661    0.00505   -0.01961
 65 O    -0.00000    0.20708   -0.11147
 66 O     0.00000    0.01105   -0.03259
 67 Re    0.00000    0.01065    0.08378
 68 Re    0.00000   -0.30678    0.39175
 69 O     0.34589    0.27781   -0.44866
 70 O    -0.34589    0.27781   -0.44866
 71 O     0.00000   -0.06290   -0.08690
 72 N     0.00000   -3.15457   -0.17899
 73 N     0.00000   -0.16225    1.39806
 74 O     0.00000   -0.24553    1.28285
 75 O    -0.00000    0.26159   -1.11823

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          O       N Re             
           Re   O      O           
        O   O      Re              
         Re   O     OO             
       Re O Oe   ReOO              
        O      O   Re   O          
          Re     O  O              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
        O  Re   OO Re  O           
         Re   O     OO             
          O      Re                
       Re   RO     OO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re O    Re O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.452075   24.445762    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.019226   25.501662    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.850980   26.661867    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.678984   24.412178    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:42:02  -4.19   +inf  -609.622687    3      1      
iter:   2  23:44:21  -4.28  -3.22  -609.633912    3      1      
iter:   3  23:46:41  -4.56  -2.90  -609.625410    3      1      
iter:   4  23:48:59  -4.97  -3.08  -609.617879    2      1      
iter:   5  23:51:18  -5.53  -3.60  -609.617425    2      1      
iter:   6  23:53:37  -5.63  -3.81  -609.617263    2      1      
iter:   7  23:55:55  -5.84  -4.06  -609.617205    2      1      
iter:   8  23:58:13  -6.14  -4.22  -609.617125    2      1      
iter:   9  00:00:29  -5.98  -4.30  -609.617532    2      1      
iter:  10  00:02:46  -6.50  -3.86  -609.617193    2      1      
iter:  11  00:05:04  -6.98  -4.34  -609.617143    2      1      
iter:  12  00:07:23  -7.24  -4.72  -609.617167    2      1      
iter:  13  00:09:42  -7.13  -4.79  -609.617182    2      1      
iter:  14  00:11:56  -7.04  -4.92  -609.617170    2      1      
iter:  15  00:14:05  -7.35  -5.13  -609.617203    2      1      
iter:  16  00:16:08  -7.82  -4.72  -609.617171    2      1      

Converged after 16 iterations.

Dipole moment: (-55.729929, -35.104479, -0.077604) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +586.405829
Potential:     -672.646318
External:        +0.000000
XC:            -549.678363
Entropy (-ST):   -1.700666
Local:          +27.152015
--------------------------
Free energy:   -610.467504
Extrapolated:  -609.617171

Fermi level: -5.23540

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.27814    0.13450
  0   310     -5.26804    0.12908
  0   311     -5.26510    0.12749
  0   312     -5.23418    0.11043

  1   309     -5.44616    0.39628
  1   310     -5.40603    0.37616
  1   311     -5.34660    0.33445
  1   312     -5.32118    0.31208



Forces in eV/Ang:
  0 O    -0.00000    0.00933    0.08153
  1 Re   -0.00000    0.07818   -2.91963
  2 Re    0.00000   -0.02673    1.93350
  3 O     3.38228    0.00153   -0.49019
  4 O    -3.38228    0.00153   -0.49019
  5 O     0.00000   -0.11170    3.46020
  6 O    -0.00000    0.10912   -3.00887
  7 Re    0.00000   -0.05050   -0.25395
  8 Re   -0.00000    0.32850   -0.97468
  9 O     3.42718   -0.06801   -0.15681
 10 O    -3.42718   -0.06801   -0.15681
 11 O    -0.00000    0.20496    2.71520
 12 O     0.00000   -0.01410    0.13300
 13 Re    0.00000   -0.13004   -0.04587
 14 Re    0.00000    0.00665    0.02721
 15 O    -0.02475   -0.00804    0.00012
 16 O     0.02475   -0.00804    0.00012
 17 O     0.00000   -0.44626    0.12673
 18 O    -0.00000    0.01974   -0.00725
 19 Re   -0.00000    0.00749   -0.04449
 20 Re   -0.00000    0.55238   -1.28219
 21 O     0.00952    0.23436    0.26108
 22 O    -0.00952    0.23436    0.26108
 23 O     0.00000   -0.01696    0.03769
 24 O    -0.00000    0.00662    0.10787
 25 Re    0.00000   -0.02421   -2.97345
 26 Re    0.00000   -0.00138    2.03970
 27 O     3.38867   -0.04293   -0.45056
 28 O    -3.38867   -0.04293   -0.45056
 29 O    -0.00000    0.05146    3.44892
 30 O     0.00000   -0.03270   -3.05755
 31 Re    0.00000   -0.04021   -0.21917
 32 Re    0.00000   -0.19700   -1.11257
 33 O     3.56636   -0.04082   -0.26026
 34 O    -3.56636   -0.04082   -0.26026
 35 O     0.00000   -0.04888    2.90170
 36 O     0.00000   -0.09326    0.15884
 37 Re    0.00000    0.00243   -0.33683
 38 Re    0.00000   -0.01962    0.02026
 39 O    -0.00785   -0.01044   -0.00456
 40 O     0.00785   -0.01044   -0.00456
 41 O    -0.00000    0.16041    0.38195
 42 O    -0.00000    0.01094    0.00796
 43 Re    0.00000   -0.03190   -0.10759
 44 Re   -0.00000    2.02058    0.12942
 45 O     0.04858    0.15093   -0.28179
 46 O    -0.04858    0.15093   -0.28179
 47 O     0.00000   -0.06844    0.03020
 48 O     0.00000   -0.02602    0.10047
 49 Re    0.00000   -0.01801   -2.92625
 50 Re   -0.00000    0.02848    1.92688
 51 O     3.38215    0.04099   -0.45228
 52 O    -3.38215    0.04099   -0.45228
 53 O     0.00000   -0.01465    3.51677
 54 O     0.00000   -0.06625   -2.99437
 55 Re   -0.00000    0.06761   -0.15867
 56 Re   -0.00000    0.00698   -0.43094
 57 O     3.44145    0.08594   -0.14184
 58 O    -3.44145    0.08594   -0.14184
 59 O     0.00000   -0.11233    2.64684
 60 O    -0.00000    0.01127   -0.06575
 61 Re   -0.00000    0.03705    0.19704
 62 Re    0.00000    0.00128    0.00386
 63 O     0.00645    0.00494   -0.02024
 64 O    -0.00645    0.00494   -0.02024
 65 O    -0.00000    0.20682   -0.11278
 66 O     0.00000    0.01048   -0.03310
 67 Re    0.00000    0.01078    0.08633
 68 Re    0.00000   -0.30743    0.39892
 69 O     0.34342    0.27635   -0.44436
 70 O    -0.34342    0.27635   -0.44436
 71 O     0.00000   -0.06237   -0.08599
 72 N     0.00000   -3.04735   -0.32573
 73 N     0.00000   -0.18971    1.55433
 74 O     0.00000   -0.23336    1.30439
 75 O    -0.00000    0.26115   -1.16877

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          O       N Re             
           Re   O  Re  O           
        O   O                      
         Re   O     OO             
       Re O Oe   ReOO              
        O      O   Re   O          
          Re     O  O              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
        O  Re   OO Re  O           
         Re   O     OO             
          O      Re                
       Re   RO     OO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re O    Re O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.456874   24.443221    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.021720   25.497490    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.855782   26.658102    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.680603   24.415529    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:28:56  -3.55   +inf  -609.628914    2      1      
iter:   2  00:31:16  -2.96  -2.70  -611.821646    3      1      
iter:   3  00:33:35  -3.32  -1.86  -609.600540    3      1      
iter:   4  00:35:55  -3.86  -2.96  -609.590795    3      1      
iter:   5  00:38:14  -4.29  -3.15  -609.586291    3      1      
iter:   6  00:40:33  -4.66  -3.91  -609.586301    2      1      
iter:   7  00:42:52  -4.98  -4.02  -609.586472    2      1      
iter:   8  00:45:09  -5.31  -4.24  -609.586435    2      1      
iter:   9  00:47:26  -5.71  -4.28  -609.586490    2      1      
iter:  10  00:49:43  -5.90  -4.12  -609.586266    2      1      
iter:  11  00:52:00  -5.86  -4.02  -609.586714    2      1      
iter:  12  00:54:19  -6.20  -3.90  -609.586341    2      1      
iter:  13  00:56:39  -6.51  -4.64  -609.586371    2      1      
iter:  14  00:58:59  -6.68  -4.60  -609.586351    2      1      
iter:  15  01:01:21  -7.03  -4.70  -609.586387    2      1      
iter:  16  01:03:41  -7.16  -4.76  -609.586363    2      1      
iter:  17  01:05:59  -7.19  -4.78  -609.586452    2      1      
iter:  18  01:08:02  -7.50  -4.41  -609.586388    2      1      

Converged after 18 iterations.

Dipole moment: (-55.730013, -35.102826, -0.086483) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +586.233018
Potential:     -672.465005
External:        +0.000000
XC:            -549.656295
Entropy (-ST):   -1.701399
Local:          +27.152594
--------------------------
Free energy:   -610.437087
Extrapolated:  -609.586388

Fermi level: -5.24332

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.28618    0.13457
  0   310     -5.27557    0.12887
  0   311     -5.27313    0.12755
  0   312     -5.24162    0.11017

  1   309     -5.45440    0.39642
  1   310     -5.41407    0.37623
  1   311     -5.35432    0.33428
  1   312     -5.32913    0.31212



Forces in eV/Ang:
  0 O    -0.00000    0.00919    0.08131
  1 Re   -0.00000    0.07824   -2.91910
  2 Re    0.00000   -0.02674    1.93679
  3 O     3.38296    0.00152   -0.48979
  4 O    -3.38296    0.00152   -0.48979
  5 O     0.00000   -0.11151    3.46127
  6 O    -0.00000    0.10923   -3.00556
  7 Re    0.00000   -0.05059   -0.25330
  8 Re   -0.00000    0.32871   -0.97302
  9 O     3.42718   -0.06816   -0.15720
 10 O    -3.42718   -0.06816   -0.15720
 11 O    -0.00000    0.20475    2.71553
 12 O     0.00000   -0.01466    0.13312
 13 Re    0.00000   -0.12941   -0.04438
 14 Re    0.00000    0.00700    0.02761
 15 O    -0.02495   -0.00810   -0.00004
 16 O     0.02495   -0.00810   -0.00004
 17 O     0.00000   -0.44421    0.12821
 18 O    -0.00000    0.01998   -0.00631
 19 Re   -0.00000    0.00683   -0.04453
 20 Re   -0.00000    0.55217   -1.28138
 21 O     0.00924    0.23535    0.25973
 22 O    -0.00924    0.23535    0.25973
 23 O     0.00000   -0.01701    0.03419
 24 O    -0.00000    0.00662    0.10772
 25 Re    0.00000   -0.02431   -2.97291
 26 Re    0.00000   -0.00139    2.04291
 27 O     3.38936   -0.04292   -0.45016
 28 O    -3.38936   -0.04292   -0.45016
 29 O    -0.00000    0.05159    3.45004
 30 O     0.00000   -0.03271   -3.05441
 31 Re    0.00000   -0.04018   -0.21847
 32 Re    0.00000   -0.19722   -1.11168
 33 O     3.56609   -0.04068   -0.26058
 34 O    -3.56609   -0.04068   -0.26058
 35 O     0.00000   -0.04889    2.90224
 36 O     0.00000   -0.09275    0.15936
 37 Re    0.00000    0.00180   -0.33694
 38 Re    0.00000   -0.01966    0.02130
 39 O    -0.00771   -0.01045   -0.00515
 40 O     0.00771   -0.01045   -0.00515
 41 O    -0.00000    0.15999    0.38608
 42 O    -0.00000    0.01028    0.00717
 43 Re    0.00000   -0.03116   -0.10588
 44 Re   -0.00000    2.06140    0.22850
 45 O     0.05515    0.14885   -0.29050
 46 O    -0.05515    0.14885   -0.29050
 47 O     0.00000   -0.06950    0.02682
 48 O     0.00000   -0.02594    0.10031
 49 Re    0.00000   -0.01798   -2.92562
 50 Re   -0.00000    0.02849    1.93014
 51 O     3.38284    0.04099   -0.45189
 52 O    -3.38284    0.04099   -0.45189
 53 O     0.00000   -0.01492    3.51798
 54 O     0.00000   -0.06618   -2.99105
 55 Re   -0.00000    0.06763   -0.15810
 56 Re   -0.00000    0.00741   -0.43028
 57 O     3.44126    0.08594   -0.14217
 58 O    -3.44126    0.08594   -0.14217
 59 O     0.00000   -0.11219    2.64737
 60 O    -0.00000    0.01117   -0.06544
 61 Re   -0.00000    0.03644    0.19787
 62 Re    0.00000    0.00091    0.00448
 63 O     0.00649    0.00510   -0.02074
 64 O    -0.00649    0.00510   -0.02074
 65 O    -0.00000    0.21011   -0.11128
 66 O     0.00000    0.01109   -0.03295
 67 Re    0.00000    0.01159    0.08952
 68 Re    0.00000   -0.32236    0.40548
 69 O     0.34182    0.27301   -0.44261
 70 O    -0.34182    0.27301   -0.44261
 71 O     0.00000   -0.06231   -0.09033
 72 N     0.00000   -3.06245   -0.42560
 73 N     0.00000   -0.25180    1.62830
 74 O     0.00000   -0.20805    1.28986
 75 O    -0.00000    0.26889   -1.28656

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          O       N Re             
           Re   O  Re  O           
        O   O                      
         Re   O     OO             
       Re O Oe   ReOO              
        O      O   Re   O          
          Re     O  O              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
        O  Re   OO Re  O           
         Re   O     OO             
          O      Re                
       Re   RO     OO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re O    Re O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.459843   24.439775    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.022907   25.493416    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.863299   26.655439    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.680390   24.418098    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:30:20  -3.51   +inf  -609.568776    2      1      
iter:   2  01:32:36  -3.64  -3.09  -609.944386    3      1      
iter:   3  01:34:54  -3.89  -2.24  -609.566055    3      1      
iter:   4  01:37:14  -4.33  -3.35  -609.564118    3      1      
iter:   5  01:39:35  -4.91  -3.49  -609.563614    3      1      
iter:   6  01:41:55  -5.06  -4.14  -609.563523    2      1      
iter:   7  01:44:11  -5.40  -4.18  -609.563557    2      1      
iter:   8  01:46:27  -5.67  -4.12  -609.563471    2      1      
iter:   9  01:48:44  -5.98  -4.42  -609.563397    2      1      
iter:  10  01:51:02  -6.38  -4.45  -609.563601    2      1      
iter:  11  01:53:19  -6.57  -4.16  -609.563380    2      1      
iter:  12  01:55:36  -6.65  -4.44  -609.563490    2      1      
iter:  13  01:57:52  -6.95  -4.20  -609.563438    2      1      
iter:  14  02:00:09  -7.24  -4.57  -609.563446    2      1      
iter:  15  02:02:28  -7.26  -4.70  -609.563447    2      1      
iter:  16  02:04:45  -7.27  -4.79  -609.563535    2      1      
iter:  17  02:06:59  -7.61  -4.50  -609.563456    2      1      

Converged after 17 iterations.

Dipole moment: (-55.730055, -35.099676, -0.095805) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +586.075213
Potential:     -672.310109
External:        +0.000000
XC:            -549.629315
Entropy (-ST):   -1.701966
Local:          +27.151738
--------------------------
Free energy:   -610.414439
Extrapolated:  -609.563456

Fermi level: -5.25205

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.29486    0.13453
  0   310     -5.28432    0.12888
  0   311     -5.28180    0.12751
  0   312     -5.25028    0.11012

  1   309     -5.46303    0.39638
  1   310     -5.42281    0.37623
  1   311     -5.36301    0.33425
  1   312     -5.33792    0.31217



Forces in eV/Ang:
  0 O    -0.00000    0.00918    0.08159
  1 Re   -0.00000    0.07845   -2.91908
  2 Re    0.00000   -0.02671    1.93626
  3 O     3.38262    0.00151   -0.48959
  4 O    -3.38262    0.00151   -0.48959
  5 O     0.00000   -0.11176    3.46161
  6 O    -0.00000    0.10933   -3.00653
  7 Re    0.00000   -0.05065   -0.25307
  8 Re   -0.00000    0.32905   -0.97208
  9 O     3.42741   -0.06826   -0.15646
 10 O    -3.42741   -0.06826   -0.15646
 11 O    -0.00000    0.20477    2.71475
 12 O     0.00000   -0.01554    0.13176
 13 Re    0.00000   -0.12971   -0.04461
 14 Re    0.00000    0.00712    0.02763
 15 O    -0.02533   -0.00813    0.00057
 16 O     0.02533   -0.00813    0.00057
 17 O     0.00000   -0.44216    0.12632
 18 O    -0.00000    0.02025   -0.00548
 19 Re   -0.00000    0.00671   -0.04397
 20 Re   -0.00000    0.54970   -1.28670
 21 O     0.00847    0.23620    0.25880
 22 O    -0.00847    0.23620    0.25880
 23 O     0.00000   -0.01659    0.03129
 24 O    -0.00000    0.00659    0.10809
 25 Re    0.00000   -0.02440   -2.97292
 26 Re    0.00000   -0.00143    2.04236
 27 O     3.38906   -0.04291   -0.44993
 28 O    -3.38906   -0.04291   -0.44993
 29 O    -0.00000    0.05177    3.45021
 30 O     0.00000   -0.03267   -3.05534
 31 Re    0.00000   -0.04022   -0.21846
 32 Re    0.00000   -0.19731   -1.11151
 33 O     3.56619   -0.04059   -0.25978
 34 O    -3.56619   -0.04059   -0.25978
 35 O     0.00000   -0.04896    2.90150
 36 O     0.00000   -0.09233    0.15866
 37 Re    0.00000    0.00099   -0.33542
 38 Re    0.00000   -0.01987    0.02153
 39 O    -0.00766   -0.01040   -0.00461
 40 O     0.00766   -0.01040   -0.00461
 41 O    -0.00000    0.15957    0.38839
 42 O    -0.00000    0.00996    0.00698
 43 Re    0.00000   -0.03064   -0.10418
 44 Re   -0.00000    2.08035    0.28076
 45 O     0.06226    0.14890   -0.30121
 46 O    -0.06226    0.14890   -0.30121
 47 O     0.00000   -0.07016    0.02403
 48 O     0.00000   -0.02597    0.10068
 49 Re    0.00000   -0.01809   -2.92556
 50 Re   -0.00000    0.02849    1.92956
 51 O     3.38253    0.04098   -0.45167
 52 O    -3.38253    0.04098   -0.45167
 53 O     0.00000   -0.01493    3.51780
 54 O     0.00000   -0.06626   -2.99203
 55 Re   -0.00000    0.06769   -0.15801
 56 Re   -0.00000    0.00764   -0.43039
 57 O     3.44139    0.08591   -0.14133
 58 O    -3.44139    0.08591   -0.14133
 59 O     0.00000   -0.11220    2.64668
 60 O    -0.00000    0.01104   -0.06573
 61 Re   -0.00000    0.03606    0.19757
 62 Re    0.00000    0.00093    0.00472
 63 O     0.00637    0.00514   -0.02018
 64 O    -0.00637    0.00514   -0.02018
 65 O    -0.00000    0.21212   -0.11070
 66 O     0.00000    0.01136   -0.03283
 67 Re    0.00000    0.01167    0.09208
 68 Re    0.00000   -0.32837    0.41019
 69 O     0.33952    0.26994   -0.44057
 70 O    -0.33952    0.26994   -0.44057
 71 O     0.00000   -0.06239   -0.09309
 72 N     0.00000   -3.04556   -0.49304
 73 N     0.00000   -0.24913    1.68300
 74 O     0.00000   -0.20289    1.25106
 75 O    -0.00000    0.28469   -1.35045

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          O       N Re             
           Re   O  Re  O           
        O   O                      
         Re   O     OO             
       Re O Oe   ReOO              
        O      O   Re   O          
          Re     O  O              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
        O  Re   OO Re  O           
         Re   O     OO             
          O      Re                
       Re   RO     OO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re O    Re O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.473612   24.432629    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.026554   25.483500    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.874994   26.647861    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.684139   24.420596    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:29:32  -2.80   +inf  -609.533759    3      1      
iter:   2  02:31:54  -2.93  -2.73  -611.361886    3      1      
iter:   3  02:34:17  -3.25  -1.90  -609.519241    3      1      
iter:   4  02:36:39  -3.63  -2.81  -609.498112    3      1      
iter:   5  02:39:01  -4.25  -3.17  -609.494256    3      1      
iter:   6  02:41:24  -4.27  -3.69  -609.492867    2      1      
iter:   7  02:43:46  -4.39  -3.77  -609.492932    2      1      
iter:   8  02:46:08  -4.77  -3.79  -609.492912    2      1      
iter:   9  02:48:30  -5.19  -3.62  -609.493188    2      1      
iter:  10  02:50:52  -5.60  -3.72  -609.492582    2      1      
iter:  11  02:53:15  -5.77  -4.11  -609.492811    2      1      
iter:  12  02:55:37  -5.96  -3.99  -609.492540    2      1      
iter:  13  02:57:59  -6.19  -4.12  -609.492610    2      1      
iter:  14  03:00:21  -6.18  -4.28  -609.492632    2      1      
iter:  15  03:02:43  -6.05  -4.09  -609.493911    2      1      
iter:  16  03:05:05  -6.13  -3.52  -609.492618    2      1      
iter:  17  03:07:27  -6.65  -4.63  -609.492693    2      1      
iter:  18  03:09:49  -6.99  -4.60  -609.492617    2      1      
iter:  19  03:12:11  -7.23  -4.74  -609.492635    2      1      
iter:  20  03:14:33  -7.22  -4.90  -609.492635    2      1      
iter:  21  03:16:56  -7.31  -4.80  -609.492737    2      1      
iter:  22  03:19:18  -7.31  -4.17  -609.492621    2      1      
iter:  23  03:21:21  -7.68  -4.89  -609.492653    2      1      

Converged after 23 iterations.

Dipole moment: (-55.730133, -35.092385, -0.115169) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +585.842380
Potential:     -672.063192
External:        +0.000000
XC:            -549.572709
Entropy (-ST):   -1.703214
Local:          +27.152475
--------------------------
Free energy:   -610.344260
Extrapolated:  -609.492653

Fermi level: -5.27049

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.31339    0.13458
  0   310     -5.30260    0.12880
  0   311     -5.30042    0.12761
  0   312     -5.26826    0.10987

  1   309     -5.48144    0.39637
  1   310     -5.44128    0.37625
  1   311     -5.38153    0.33431
  1   312     -5.35668    0.31247



Forces in eV/Ang:
  0 O    -0.00000    0.00913    0.08192
  1 Re   -0.00000    0.07842   -2.92078
  2 Re    0.00000   -0.02672    1.93542
  3 O     3.38266    0.00150   -0.49025
  4 O    -3.38266    0.00150   -0.49025
  5 O     0.00000   -0.11146    3.46098
  6 O    -0.00000    0.10957   -3.00762
  7 Re    0.00000   -0.05085   -0.25332
  8 Re   -0.00000    0.32922   -0.97106
  9 O     3.42820   -0.06846   -0.15680
 10 O    -3.42820   -0.06846   -0.15680
 11 O    -0.00000    0.20444    2.71498
 12 O     0.00000   -0.01680    0.13244
 13 Re    0.00000   -0.13108   -0.04200
 14 Re    0.00000    0.00759    0.02776
 15 O    -0.02614   -0.00821    0.00093
 16 O     0.02614   -0.00821    0.00093
 17 O     0.00000   -0.43419    0.13063
 18 O    -0.00000    0.02108   -0.00375
 19 Re   -0.00000    0.00628   -0.04178
 20 Re   -0.00000    0.54592   -1.29099
 21 O     0.00408    0.23788    0.25766
 22 O    -0.00408    0.23788    0.25766
 23 O     0.00000   -0.01444    0.02391
 24 O    -0.00000    0.00655    0.10875
 25 Re    0.00000   -0.02496   -2.97461
 26 Re    0.00000   -0.00147    2.04146
 27 O     3.38914   -0.04286   -0.45054
 28 O    -3.38914   -0.04286   -0.45054
 29 O    -0.00000    0.05205    3.44927
 30 O     0.00000   -0.03267   -3.05660
 31 Re    0.00000   -0.04019   -0.21892
 32 Re    0.00000   -0.19756   -1.11173
 33 O     3.56631   -0.04029   -0.26003
 34 O    -3.56631   -0.04029   -0.26003
 35 O     0.00000   -0.04907    2.90161
 36 O     0.00000   -0.09143    0.15948
 37 Re    0.00000   -0.00086   -0.33776
 38 Re    0.00000   -0.02032    0.02302
 39 O    -0.00742   -0.01025   -0.00446
 40 O     0.00742   -0.01025   -0.00446
 41 O    -0.00000    0.16186    0.39831
 42 O    -0.00000    0.00866    0.00683
 43 Re    0.00000   -0.02985   -0.09764
 44 Re   -0.00000    2.11166    0.34497
 45 O     0.07437    0.14548   -0.32648
 46 O    -0.07437    0.14548   -0.32648
 47 O     0.00000   -0.07281    0.02062
 48 O     0.00000   -0.02600    0.10112
 49 Re    0.00000   -0.01766   -2.92708
 50 Re   -0.00000    0.02850    1.92862
 51 O     3.38259    0.04096   -0.45232
 52 O    -3.38259    0.04096   -0.45232
 53 O     0.00000   -0.01529    3.51694
 54 O     0.00000   -0.06611   -2.99291
 55 Re   -0.00000    0.06780   -0.15844
 56 Re   -0.00000    0.00847   -0.43103
 57 O     3.44181    0.08583   -0.14158
 58 O    -3.44181    0.08583   -0.14158
 59 O     0.00000   -0.11212    2.64729
 60 O    -0.00000    0.01128   -0.06507
 61 Re   -0.00000    0.03522    0.19880
 62 Re    0.00000    0.00075    0.00552
 63 O     0.00626    0.00531   -0.02013
 64 O    -0.00626    0.00531   -0.02013
 65 O    -0.00000    0.21681   -0.11079
 66 O     0.00000    0.01245   -0.03276
 67 Re    0.00000    0.01288    0.09965
 68 Re    0.00000   -0.35316    0.42137
 69 O     0.34176    0.26893   -0.44238
 70 O    -0.34176    0.26893   -0.44238
 71 O     0.00000   -0.06371   -0.10010
 72 N     0.00000   -3.12583   -0.50503
 73 N     0.00000   -0.25662    1.69724
 74 O     0.00000   -0.25036    1.21368
 75 O    -0.00000    0.32643   -1.39997

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          O       N Re             
           Re   O  Re  O           
        O   O                      
         Re   O     OO             
       Re O Oe   ReOO              
        O      O   Re   O          
          Re     O  O              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
        O  Re   OO Re  O           
         Re   O     OO             
          O      Re                
       Re   RO     OO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re O    Re O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.472690   24.431821    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.025999   25.483977    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.875971   26.648621    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.683187   24.418469    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:36:52  -4.52   +inf  -609.504483    3      1      
iter:   2  03:39:14  -4.17  -3.21  -609.582936    3      1      
iter:   3  03:41:36  -4.28  -2.56  -609.518805    2      1      
iter:   4  03:43:59  -4.77  -2.92  -609.500720    3      1      
iter:   5  03:46:20  -5.45  -3.88  -609.500302    2      1      
iter:   6  03:48:40  -5.76  -4.16  -609.500206    2      1      
iter:   7  03:50:58  -6.12  -4.29  -609.500201    2      1      
iter:   8  03:53:13  -6.25  -4.55  -609.500205    2      1      
iter:   9  03:55:30  -6.29  -4.81  -609.500154    2      1      
iter:  10  03:57:48  -6.89  -4.35  -609.500274    2      1      
iter:  11  04:00:06  -6.94  -4.31  -609.500175    2      1      
iter:  12  04:02:24  -7.34  -4.89  -609.500207    2      1      
iter:  13  04:04:41  -7.45  -4.84  -609.500180    2      1      

Converged after 13 iterations.

Dipole moment: (-55.730171, -35.092094, -0.113229) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +585.869350
Potential:     -672.091455
External:        +0.000000
XC:            -549.577449
Entropy (-ST):   -1.702978
Local:          +27.150863
--------------------------
Free energy:   -610.351669
Extrapolated:  -609.500180

Fermi level: -5.26824

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.31116    0.13459
  0   310     -5.30018    0.12871
  0   311     -5.29817    0.12761
  0   312     -5.26596    0.10984

  1   309     -5.47946    0.39648
  1   310     -5.43914    0.37631
  1   311     -5.37917    0.33422
  1   312     -5.35435    0.31240



Forces in eV/Ang:
  0 O    -0.00000    0.00908    0.08142
  1 Re   -0.00000    0.07855   -2.91890
  2 Re    0.00000   -0.02676    1.93794
  3 O     3.38280    0.00152   -0.48910
  4 O    -3.38280    0.00152   -0.48910
  5 O     0.00000   -0.11141    3.46291
  6 O    -0.00000    0.10960   -3.00478
  7 Re    0.00000   -0.05085   -0.25281
  8 Re   -0.00000    0.32936   -0.97044
  9 O     3.42790   -0.06849   -0.15646
 10 O    -3.42790   -0.06849   -0.15646
 11 O    -0.00000    0.20444    2.71449
 12 O     0.00000   -0.01622    0.13236
 13 Re    0.00000   -0.13133   -0.04272
 14 Re    0.00000    0.00787    0.02813
 15 O    -0.02618   -0.00823    0.00070
 16 O     0.02618   -0.00823    0.00070
 17 O     0.00000   -0.43349    0.12632
 18 O    -0.00000    0.02070   -0.00395
 19 Re   -0.00000    0.00658   -0.04219
 20 Re   -0.00000    0.53944   -1.29046
 21 O     0.00393    0.23822    0.25925
 22 O    -0.00393    0.23822    0.25925
 23 O     0.00000   -0.01360    0.02607
 24 O    -0.00000    0.00658    0.10823
 25 Re    0.00000   -0.02498   -2.97271
 26 Re    0.00000   -0.00146    2.04391
 27 O     3.38927   -0.04287   -0.44943
 28 O    -3.38927   -0.04287   -0.44943
 29 O    -0.00000    0.05206    3.45105
 30 O     0.00000   -0.03269   -3.05390
 31 Re    0.00000   -0.04012   -0.21827
 32 Re    0.00000   -0.19766   -1.11072
 33 O     3.56619   -0.04034   -0.25971
 34 O    -3.56619   -0.04034   -0.25971
 35 O     0.00000   -0.04904    2.90138
 36 O     0.00000   -0.09118    0.15882
 37 Re    0.00000   -0.00105   -0.33660
 38 Re    0.00000   -0.02032    0.02242
 39 O    -0.00762   -0.01027   -0.00476
 40 O     0.00762   -0.01027   -0.00476
 41 O    -0.00000    0.16290    0.39428
 42 O    -0.00000    0.00883    0.00690
 43 Re    0.00000   -0.02963   -0.09732
 44 Re   -0.00000    2.08273    0.29061
 45 O     0.07525    0.14570   -0.32903
 46 O    -0.07525    0.14570   -0.32903
 47 O     0.00000   -0.07295    0.02220
 48 O     0.00000   -0.02597    0.10062
 49 Re    0.00000   -0.01778   -2.92525
 50 Re   -0.00000    0.02853    1.93114
 51 O     3.38272    0.04095   -0.45120
 52 O    -3.38272    0.04095   -0.45120
 53 O     0.00000   -0.01534    3.51870
 54 O     0.00000   -0.06610   -2.99008
 55 Re   -0.00000    0.06771   -0.15780
 56 Re   -0.00000    0.00838   -0.43018
 57 O     3.44159    0.08590   -0.14126
 58 O    -3.44159    0.08590   -0.14126
 59 O     0.00000   -0.11217    2.64703
 60 O    -0.00000    0.01129   -0.06538
 61 Re   -0.00000    0.03488    0.19783
 62 Re    0.00000    0.00053    0.00538
 63 O     0.00629    0.00531   -0.02035
 64 O    -0.00629    0.00531   -0.02035
 65 O    -0.00000    0.21620   -0.11136
 66 O     0.00000    0.01273   -0.03281
 67 Re    0.00000    0.01211    0.09752
 68 Re    0.00000   -0.34563    0.41980
 69 O     0.34318    0.27100   -0.44468
 70 O    -0.34318    0.27100   -0.44468
 71 O     0.00000   -0.06373   -0.09779
 72 N     0.00000   -3.14208   -0.42013
 73 N     0.00000   -0.20066    1.63901
 74 O     0.00000   -0.23035    1.20521
 75 O    -0.00000    0.34662   -1.33458

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O   Re   O          
          ReOO   OReO  O           
        Re                         
          OO    Re ORO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.488623   24.423682    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.030264   25.474807    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.886917   26.640449    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.688429   24.414529    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:25:07  -2.73   +inf  -609.577477    3      1      
iter:   2  04:27:29  -2.40  -2.44  -616.549772    4      1      
iter:   3  04:29:51  -2.79  -1.62  -609.466550    3      1      
iter:   4  04:32:13  -3.37  -2.82  -609.439533    3      1      
iter:   5  04:34:34  -3.87  -3.10  -609.436459    3      1      
iter:   6  04:36:57  -3.97  -3.37  -609.431575    3      1      
iter:   7  04:39:18  -4.19  -3.62  -609.431537    2      1      
iter:   8  04:41:40  -4.35  -3.73  -609.431315    2      1      
iter:   9  04:44:03  -4.89  -3.68  -609.431993    2      1      
iter:  10  04:46:25  -5.11  -3.60  -609.431072    2      1      
iter:  11  04:48:47  -5.44  -3.83  -609.431462    2      1      
iter:  12  04:51:08  -5.67  -3.91  -609.431198    2      1      
iter:  13  04:53:31  -5.66  -4.18  -609.431193    2      1      
iter:  14  04:55:54  -5.90  -4.21  -609.431183    2      1      
iter:  15  04:58:16  -6.23  -4.14  -609.431364    2      1      
iter:  16  05:00:38  -6.28  -3.97  -609.431054    2      1      
iter:  17  05:02:59  -6.31  -4.15  -609.431243    2      1      
iter:  18  05:05:21  -6.39  -4.36  -609.431116    2      1      
iter:  19  05:07:44  -6.61  -4.63  -609.431110    2      1      
iter:  20  05:10:06  -6.87  -4.67  -609.431121    2      1      
iter:  21  05:12:29  -7.23  -4.63  -609.431153    2      1      
iter:  22  05:14:32  -7.38  -4.50  -609.431086    2      1      
iter:  23  05:16:34  -7.51  -4.65  -609.431148    2      1      

Converged after 23 iterations.

Dipole moment: (-55.730062, -35.083645, -0.124248) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +586.146127
Potential:     -672.288479
External:        +0.000000
XC:            -549.591642
Entropy (-ST):   -1.703729
Local:          +27.154711
--------------------------
Free energy:   -610.283012
Extrapolated:  -609.431148

Fermi level: -5.27886

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.32180    0.13460
  0   310     -5.31091    0.12876
  0   311     -5.30897    0.12771
  0   312     -5.27655    0.10983

  1   309     -5.48991    0.39641
  1   310     -5.44968    0.37626
  1   311     -5.39019    0.33455
  1   312     -5.36544    0.31283



Forces in eV/Ang:
  0 O    -0.00000    0.00913    0.08186
  1 Re   -0.00000    0.07827   -2.92093
  2 Re    0.00000   -0.02682    1.93688
  3 O     3.38283    0.00152   -0.49013
  4 O    -3.38283    0.00152   -0.49013
  5 O     0.00000   -0.11089    3.46175
  6 O    -0.00000    0.10989   -3.00615
  7 Re    0.00000   -0.05108   -0.25248
  8 Re   -0.00000    0.32907   -0.97038
  9 O     3.42883   -0.06865   -0.15605
 10 O    -3.42883   -0.06865   -0.15605
 11 O    -0.00000    0.20410    2.71480
 12 O     0.00000   -0.01683    0.13464
 13 Re    0.00000   -0.13350   -0.03866
 14 Re    0.00000    0.00810    0.02923
 15 O    -0.02690   -0.00839    0.00166
 16 O     0.02690   -0.00839    0.00166
 17 O     0.00000   -0.42517    0.13371
 18 O    -0.00000    0.02209   -0.00278
 19 Re   -0.00000    0.00766   -0.04314
 20 Re   -0.00000    0.52744   -1.28357
 21 O    -0.00228    0.23953    0.25570
 22 O     0.00228    0.23953    0.25570
 23 O     0.00000   -0.01080    0.01845
 24 O    -0.00000    0.00652    0.10902
 25 Re    0.00000   -0.02580   -2.97465
 26 Re    0.00000   -0.00147    2.04291
 27 O     3.38934   -0.04280   -0.45037
 28 O    -3.38934   -0.04280   -0.45037
 29 O    -0.00000    0.05232    3.44945
 30 O     0.00000   -0.03270   -3.05543
 31 Re    0.00000   -0.03990   -0.21821
 32 Re    0.00000   -0.19775   -1.11118
 33 O     3.56652   -0.03998   -0.25929
 34 O    -3.56652   -0.03998   -0.25929
 35 O     0.00000   -0.04920    2.90158
 36 O     0.00000   -0.09087    0.15956
 37 Re    0.00000   -0.00357   -0.34093
 38 Re    0.00000   -0.02085    0.02345
 39 O    -0.00747   -0.00995   -0.00374
 40 O     0.00747   -0.00995   -0.00374
 41 O    -0.00000    0.16823    0.40199
 42 O     0.00000    0.00671    0.00808
 43 Re    0.00000   -0.03069   -0.09496
 44 Re   -0.00000    2.06906    0.20592
 45 O     0.08834    0.14031   -0.35969
 46 O    -0.08834    0.14031   -0.35969
 47 O     0.00000   -0.07467    0.02066
 48 O     0.00000   -0.02608    0.10111
 49 Re    0.00000   -0.01699   -2.92709
 50 Re   -0.00000    0.02854    1.92992
 51 O     3.38274    0.04091   -0.45220
 52 O    -3.38274    0.04091   -0.45220
 53 O     0.00000   -0.01565    3.51728
 54 O     0.00000   -0.06592   -2.99115
 55 Re   -0.00000    0.06768   -0.15753
 56 Re   -0.00000    0.00915   -0.43100
 57 O     3.44229    0.08575   -0.14091
 58 O    -3.44229    0.08575   -0.14091
 59 O     0.00000   -0.11217    2.64800
 60 O    -0.00000    0.01163   -0.06459
 61 Re   -0.00000    0.03438    0.19977
 62 Re    0.00000    0.00069    0.00650
 63 O     0.00622    0.00539   -0.01954
 64 O    -0.00622    0.00539   -0.01954
 65 O    -0.00000    0.21966   -0.11314
 66 O     0.00000    0.01374   -0.03308
 67 Re    0.00000    0.01284    0.10205
 68 Re    0.00000   -0.36784    0.42898
 69 O     0.35067    0.27602   -0.45133
 70 O    -0.35067    0.27602   -0.45133
 71 O     0.00000   -0.06658   -0.10303
 72 N     0.00000   -3.37122   -0.08810
 73 N     0.00000   -0.16678    1.27526
 74 O     0.00000   -0.18708    1.23965
 75 O    -0.00000    0.45554   -1.18903

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O   Re   O          
          ReOO   OReO  O           
        Re                         
          OO    Re ORO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.494095   24.423824    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.031916   25.472770    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.889807   26.637973    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.692224   24.414318    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:27:05  -3.76   +inf  -609.425526    2      1      
iter:   2  05:29:22  -3.32  -2.87  -610.332146    3      1      
iter:   3  05:31:38  -3.59  -2.05  -609.423105    3      1      
iter:   4  05:33:55  -4.03  -2.95  -609.408859    3      1      
iter:   5  05:36:14  -4.70  -3.81  -609.408336    2      1      
iter:   6  05:38:32  -5.00  -4.09  -609.408037    2      1      
iter:   7  05:40:49  -5.43  -4.13  -609.408178    2      1      
iter:   8  05:43:06  -5.74  -4.41  -609.408136    2      1      
iter:   9  05:45:23  -6.14  -4.27  -609.408349    2      1      
iter:  10  05:47:39  -6.17  -4.07  -609.408120    2      1      
iter:  11  05:49:57  -6.29  -4.59  -609.408200    2      1      
iter:  12  05:52:14  -6.75  -4.52  -609.408130    2      1      
iter:  13  05:54:32  -6.91  -4.78  -609.408148    2      1      
iter:  14  05:56:49  -6.98  -4.79  -609.408126    2      1      
iter:  15  05:59:08  -7.33  -4.69  -609.408150    2      1      
iter:  16  06:01:26  -7.56  -4.86  -609.408134    2      1      

Converged after 16 iterations.

Dipole moment: (-55.730158, -35.083802, -0.127093) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +586.175356
Potential:     -672.280632
External:        +0.000000
XC:            -549.608321
Entropy (-ST):   -1.704110
Local:          +27.157518
--------------------------
Free energy:   -610.260189
Extrapolated:  -609.408134

Fermi level: -5.28144

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.32417    0.13449
  0   310     -5.31349    0.12876
  0   311     -5.31140    0.12763
  0   312     -5.27919    0.10986

  1   309     -5.49239    0.39636
  1   310     -5.45220    0.37623
  1   311     -5.39293    0.33469
  1   312     -5.36816    0.31296



Forces in eV/Ang:
  0 O    -0.00000    0.00908    0.08237
  1 Re   -0.00000    0.07786   -2.91997
  2 Re    0.00000   -0.02683    1.93697
  3 O     3.38221    0.00153   -0.48974
  4 O    -3.38221    0.00153   -0.48974
  5 O     0.00000   -0.11051    3.46226
  6 O    -0.00000    0.10995   -3.00673
  7 Re    0.00000   -0.05113   -0.25338
  8 Re   -0.00000    0.32881   -0.97062
  9 O     3.42886   -0.06874   -0.15646
 10 O    -3.42886   -0.06874   -0.15646
 11 O    -0.00000    0.20397    2.71366
 12 O     0.00000   -0.01629    0.13468
 13 Re    0.00000   -0.13376   -0.03770
 14 Re    0.00000    0.00790    0.02757
 15 O    -0.02711   -0.00833    0.00107
 16 O     0.02711   -0.00833    0.00107
 17 O     0.00000   -0.42414    0.13555
 18 O    -0.00000    0.02200   -0.00363
 19 Re   -0.00000    0.00808   -0.04138
 20 Re   -0.00000    0.53529   -1.27953
 21 O    -0.00212    0.23972    0.25776
 22 O     0.00212    0.23972    0.25776
 23 O     0.00000   -0.01082    0.01897
 24 O    -0.00000    0.00648    0.10957
 25 Re    0.00000   -0.02594   -2.97368
 26 Re    0.00000   -0.00149    2.04287
 27 O     3.38874   -0.04281   -0.44998
 28 O    -3.38874   -0.04281   -0.44998
 29 O    -0.00000    0.05215    3.44985
 30 O     0.00000   -0.03271   -3.05611
 31 Re    0.00000   -0.03989   -0.21917
 32 Re    0.00000   -0.19764   -1.11150
 33 O     3.56639   -0.03992   -0.25973
 34 O    -3.56639   -0.03992   -0.25973
 35 O     0.00000   -0.04922    2.90030
 36 O     0.00000   -0.09077    0.15927
 37 Re    0.00000   -0.00413   -0.34594
 38 Re    0.00000   -0.02088    0.02279
 39 O    -0.00767   -0.01007   -0.00429
 40 O     0.00767   -0.01007   -0.00429
 41 O    -0.00000    0.17019    0.40632
 42 O     0.00000    0.00669    0.00725
 43 Re    0.00000   -0.02962   -0.09483
 44 Re   -0.00000    2.07644    0.23649
 45 O     0.08804    0.13569   -0.36104
 46 O    -0.08804    0.13569   -0.36104
 47 O     0.00000   -0.07554    0.02118
 48 O     0.00000   -0.02602    0.10140
 49 Re    0.00000   -0.01650   -2.92609
 50 Re   -0.00000    0.02855    1.92997
 51 O     3.38214    0.04090   -0.45180
 52 O    -3.38214    0.04090   -0.45180
 53 O     0.00000   -0.01582    3.51801
 54 O     0.00000   -0.06589   -2.99166
 55 Re   -0.00000    0.06774   -0.15851
 56 Re   -0.00000    0.00934   -0.43167
 57 O     3.44227    0.08579   -0.14130
 58 O    -3.44227    0.08579   -0.14130
 59 O     0.00000   -0.11219    2.64682
 60 O    -0.00000    0.01148   -0.06526
 61 Re   -0.00000    0.03511    0.20039
 62 Re    0.00000    0.00098    0.00541
 63 O     0.00605    0.00550   -0.02021
 64 O    -0.00605    0.00550   -0.02021
 65 O    -0.00000    0.21984   -0.11575
 66 O     0.00000    0.01371   -0.03343
 67 Re    0.00000    0.01275    0.10247
 68 Re    0.00000   -0.37954    0.43637
 69 O     0.35559    0.27830   -0.45632
 70 O    -0.35559    0.27830   -0.45632
 71 O     0.00000   -0.06601   -0.10359
 72 N     0.00000   -3.34317   -0.20633
 73 N     0.00000   -0.18495    1.34282
 74 O     0.00000   -0.20346    1.30761
 75 O    -0.00000    0.45550   -1.22177

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O   Re   O          
          ReOO   OReO  O           
        Re                         
          OO    Re ORO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.497802   24.430636    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.033836   25.476133    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.886182   26.640277    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.698870   24.415103    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:31:49  -3.47   +inf  -609.404122    2      1      
iter:   2  06:34:11  -4.24  -3.60  -609.407278    2      1      
iter:   3  06:36:33  -4.61  -3.23  -609.411198    2      1      
iter:   4  06:38:55  -4.74  -3.11  -609.405739    3      1      
iter:   5  06:41:14  -4.93  -3.32  -609.404357    3      1      
iter:   6  06:43:31  -5.15  -4.01  -609.404051    2      1      
iter:   7  06:45:47  -5.29  -4.10  -609.404000    2      1      
iter:   8  06:48:04  -5.55  -4.21  -609.403978    2      1      
iter:   9  06:50:22  -6.01  -4.23  -609.404032    2      1      
iter:  10  06:52:41  -6.23  -3.98  -609.403829    2      1      
iter:  11  06:55:00  -6.21  -3.79  -609.403957    2      1      
iter:  12  06:57:17  -6.40  -4.35  -609.403854    2      1      
iter:  13  06:59:34  -6.33  -4.49  -609.403831    2      1      
iter:  14  07:01:50  -6.51  -4.60  -609.403849    2      1      
iter:  15  07:04:07  -6.80  -4.60  -609.403856    2      1      
iter:  16  07:06:25  -7.01  -4.42  -609.403787    2      1      
iter:  17  07:08:43  -7.13  -4.26  -609.403898    2      1      
iter:  18  07:10:49  -7.34  -4.67  -609.403863    2      1      
iter:  19  07:12:52  -7.46  -5.00  -609.403856    2      1      

Converged after 19 iterations.

Dipole moment: (-55.730155, -35.087753, -0.126061) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +585.987550
Potential:     -672.099645
External:        +0.000000
XC:            -549.596046
Entropy (-ST):   -1.704288
Local:          +27.156429
--------------------------
Free energy:   -610.256000
Extrapolated:  -609.403856

Fermi level: -5.28048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.32325    0.13452
  0   310     -5.31229    0.12864
  0   311     -5.31053    0.12768
  0   312     -5.27795    0.10970

  1   309     -5.49163    0.39645
  1   310     -5.45128    0.37626
  1   311     -5.39205    0.33475
  1   312     -5.36724    0.31299



Forces in eV/Ang:
  0 O    -0.00000    0.00920    0.08211
  1 Re   -0.00000    0.07702   -2.91976
  2 Re    0.00000   -0.02684    1.93739
  3 O     3.38282    0.00154   -0.48955
  4 O    -3.38282    0.00154   -0.48955
  5 O     0.00000   -0.11020    3.46226
  6 O    -0.00000    0.11000   -3.00560
  7 Re    0.00000   -0.05112   -0.25274
  8 Re   -0.00000    0.32815   -0.97023
  9 O     3.42874   -0.06871   -0.15630
 10 O    -3.42874   -0.06871   -0.15630
 11 O    -0.00000    0.20391    2.71466
 12 O     0.00000   -0.01494    0.13735
 13 Re    0.00000   -0.13253   -0.03406
 14 Re    0.00000    0.00795    0.02713
 15 O    -0.02691   -0.00832    0.00081
 16 O     0.02691   -0.00832    0.00081
 17 O     0.00000   -0.42515    0.14553
 18 O    -0.00000    0.02156   -0.00434
 19 Re   -0.00000    0.00765   -0.03940
 20 Re   -0.00000    0.55718   -1.27422
 21 O    -0.00157    0.23897    0.25950
 22 O     0.00157    0.23897    0.25950
 23 O     0.00000   -0.01146    0.02057
 24 O    -0.00000    0.00642    0.10920
 25 Re    0.00000   -0.02579   -2.97339
 26 Re    0.00000   -0.00149    2.04322
 27 O     3.38934   -0.04281   -0.44977
 28 O    -3.38934   -0.04281   -0.44977
 29 O    -0.00000    0.05183    3.45017
 30 O     0.00000   -0.03271   -3.05500
 31 Re    0.00000   -0.03991   -0.21843
 32 Re    0.00000   -0.19745   -1.11088
 33 O     3.56602   -0.03992   -0.25967
 34 O    -3.56602   -0.03992   -0.25967
 35 O     0.00000   -0.04919    2.90100
 36 O     0.00000   -0.09122    0.16136
 37 Re    0.00000   -0.00392   -0.35374
 38 Re    0.00000   -0.02073    0.02358
 39 O    -0.00775   -0.01022   -0.00462
 40 O     0.00775   -0.01022   -0.00462
 41 O    -0.00000    0.17031    0.41388
 42 O     0.00000    0.00667    0.00631
 43 Re    0.00000   -0.02968   -0.09281
 44 Re   -0.00000    2.10995    0.31301
 45 O     0.07480    0.13152   -0.34321
 46 O    -0.07480    0.13152   -0.34321
 47 O     0.00000   -0.07597    0.02266
 48 O     0.00000   -0.02600    0.10072
 49 Re    0.00000   -0.01587   -2.92583
 50 Re   -0.00000    0.02854    1.93036
 51 O     3.38273    0.04091   -0.45159
 52 O    -3.38273    0.04091   -0.45159
 53 O     0.00000   -0.01569    3.51868
 54 O     0.00000   -0.06599   -2.99050
 55 Re   -0.00000    0.06782   -0.15789
 56 Re   -0.00000    0.00929   -0.43148
 57 O     3.44207    0.08586   -0.14115
 58 O    -3.44207    0.08586   -0.14115
 59 O     0.00000   -0.11222    2.64757
 60 O    -0.00000    0.01134   -0.06471
 61 Re   -0.00000    0.03615    0.20365
 62 Re    0.00000    0.00066    0.00530
 63 O     0.00588    0.00574   -0.02079
 64 O    -0.00588    0.00574   -0.02079
 65 O    -0.00000    0.22010   -0.11632
 66 O     0.00000    0.01385   -0.03344
 67 Re    0.00000    0.01401    0.10453
 68 Re    0.00000   -0.39432    0.43723
 69 O     0.36113    0.28223   -0.46215
 70 O    -0.36113    0.28223   -0.46215
 71 O     0.00000   -0.06576   -0.10405
 72 N     0.00000   -3.17605   -0.43054
 73 N     0.00000   -0.26111    1.54412
 74 O     0.00000   -0.22050    1.32186
 75 O    -0.00000    0.33245   -1.32102

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O   Re   O          
          ReOO   OReO  O           
        Re                         
          OO    Re ORO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.497268   24.429700    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.033666   25.475359    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.887926   26.640125    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.697989   24.415304    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:36:54  -4.70   +inf  -609.410989    2      1      
iter:   2  07:39:12  -3.68  -3.08  -609.846193    3      1      
iter:   3  07:41:28  -3.97  -2.21  -609.403819    3      1      
iter:   4  07:43:44  -4.73  -3.70  -609.403971    2      1      
iter:   5  07:46:02  -5.22  -4.26  -609.403750    2      1      
iter:   6  07:48:19  -5.57  -4.64  -609.403634    2      1      
iter:   7  07:50:35  -5.88  -4.82  -609.403614    2      1      
iter:   8  07:52:51  -6.20  -4.96  -609.403612    2      1      
iter:   9  07:55:09  -6.47  -5.10  -609.403619    2      1      
iter:  10  07:57:26  -6.86  -5.02  -609.403597    2      1      
iter:  11  07:59:43  -7.00  -4.69  -609.403589    2      1      
iter:  12  08:02:01  -7.33  -4.80  -609.403630    2      1      
iter:  13  08:04:19  -7.53  -4.87  -609.403610    2      1      

Converged after 13 iterations.

Dipole moment: (-55.730166, -35.086784, -0.128037) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +586.019845
Potential:     -672.130188
External:        +0.000000
XC:            -549.595930
Entropy (-ST):   -1.704299
Local:          +27.154813
--------------------------
Free energy:   -610.255760
Extrapolated:  -609.403610

Fermi level: -5.28240

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.32512    0.13449
  0   310     -5.31436    0.12872
  0   311     -5.31240    0.12765
  0   312     -5.27998    0.10977

  1   309     -5.49337    0.39637
  1   310     -5.45317    0.37624
  1   311     -5.39400    0.33478
  1   312     -5.36916    0.31300



Forces in eV/Ang:
  0 O    -0.00000    0.00925    0.08255
  1 Re   -0.00000    0.07719   -2.92028
  2 Re    0.00000   -0.02683    1.93701
  3 O     3.38223    0.00154   -0.48985
  4 O    -3.38223    0.00154   -0.48985
  5 O     0.00000   -0.11035    3.46154
  6 O    -0.00000    0.10996   -3.00706
  7 Re    0.00000   -0.05112   -0.25354
  8 Re   -0.00000    0.32828   -0.97102
  9 O     3.42890   -0.06869   -0.15664
 10 O    -3.42890   -0.06869   -0.15664
 11 O    -0.00000    0.20396    2.71414
 12 O     0.00000   -0.01527    0.13649
 13 Re    0.00000   -0.13302   -0.03496
 14 Re    0.00000    0.00782    0.02679
 15 O    -0.02708   -0.00830    0.00069
 16 O     0.02708   -0.00830    0.00069
 17 O     0.00000   -0.42473    0.14563
 18 O    -0.00000    0.02161   -0.00363
 19 Re   -0.00000    0.00769   -0.03997
 20 Re   -0.00000    0.55041   -1.28361
 21 O    -0.00166    0.23901    0.25852
 22 O     0.00166    0.23901    0.25852
 23 O     0.00000   -0.01130    0.01984
 24 O    -0.00000    0.00640    0.10966
 25 Re    0.00000   -0.02582   -2.97393
 26 Re    0.00000   -0.00150    2.04283
 27 O     3.38876   -0.04282   -0.45006
 28 O    -3.38876   -0.04282   -0.45006
 29 O    -0.00000    0.05188    3.44937
 30 O     0.00000   -0.03271   -3.05631
 31 Re    0.00000   -0.03992   -0.21935
 32 Re    0.00000   -0.19748   -1.11177
 33 O     3.56619   -0.03992   -0.25996
 34 O    -3.56619   -0.03992   -0.25996
 35 O     0.00000   -0.04921    2.90060
 36 O     0.00000   -0.09120    0.16075
 37 Re    0.00000   -0.00406   -0.35273
 38 Re    0.00000   -0.02076    0.02306
 39 O    -0.00775   -0.01017   -0.00466
 40 O     0.00775   -0.01017   -0.00466
 41 O    -0.00000    0.17020    0.41427
 42 O     0.00000    0.00665    0.00693
 43 Re    0.00000   -0.02966   -0.09358
 44 Re   -0.00000    2.11153    0.29672
 45 O     0.07769    0.13272   -0.34760
 46 O    -0.07769    0.13272   -0.34760
 47 O     0.00000   -0.07571    0.02152
 48 O     0.00000   -0.02607    0.10126
 49 Re    0.00000   -0.01601   -2.92636
 50 Re   -0.00000    0.02854    1.92999
 51 O     3.38216    0.04091   -0.45189
 52 O    -3.38216    0.04091   -0.45189
 53 O     0.00000   -0.01563    3.51775
 54 O     0.00000   -0.06597   -2.99195
 55 Re   -0.00000    0.06782   -0.15875
 56 Re   -0.00000    0.00929   -0.43232
 57 O     3.44224    0.08581   -0.14146
 58 O    -3.44224    0.08581   -0.14146
 59 O     0.00000   -0.11222    2.64707
 60 O    -0.00000    0.01137   -0.06521
 61 Re   -0.00000    0.03633    0.20290
 62 Re    0.00000    0.00082    0.00501
 63 O     0.00581    0.00568   -0.02080
 64 O    -0.00581    0.00568   -0.02080
 65 O    -0.00000    0.22051   -0.11615
 66 O     0.00000    0.01398   -0.03304
 67 Re    0.00000    0.01392    0.10455
 68 Re    0.00000   -0.39288    0.43876
 69 O     0.35923    0.28124   -0.46117
 70 O    -0.35923    0.28124   -0.46117
 71 O     0.00000   -0.06612   -0.10440
 72 N     0.00000   -3.17192   -0.41112
 73 N     0.00000   -0.23682    1.56432
 74 O     0.00000   -0.21000    1.29253
 75 O    -0.00000    0.35618   -1.30679

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O   Re   O          
          ReOO   OReO  O           
        Re                         
          OO    Re ORO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.497286   24.427470    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.033526   25.473622    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.892345   26.639574    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.696641   24.415644    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:33:11  -4.04   +inf  -609.399078    2      1      
iter:   2  08:35:26  -4.64  -3.72  -609.403702    3      1      
iter:   3  08:37:44  -4.95  -3.31  -609.401029    3      1      
iter:   4  08:40:03  -5.34  -3.35  -609.399183    2      1      
iter:   5  08:42:20  -5.51  -4.21  -609.399229    2      1      
iter:   6  08:44:37  -5.52  -4.19  -609.399194    2      1      
iter:   7  08:46:54  -5.90  -4.35  -609.399164    2      1      
iter:   8  08:49:11  -6.30  -4.54  -609.399193    2      1      
iter:   9  08:51:30  -6.57  -4.46  -609.399103    2      1      
iter:  10  08:53:48  -6.94  -4.45  -609.399123    2      1      
iter:  11  08:56:06  -7.19  -4.39  -609.399134    2      1      
iter:  12  08:58:24  -7.30  -4.75  -609.399112    2      1      
iter:  13  09:00:41  -7.34  -4.94  -609.399129    2      1      
iter:  14  09:02:59  -7.77  -5.12  -609.399145    2      1      

Converged after 14 iterations.

Dipole moment: (-55.730171, -35.084345, -0.132262) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +586.001351
Potential:     -672.119997
External:        +0.000000
XC:            -549.583822
Entropy (-ST):   -1.704387
Local:          +27.155516
--------------------------
Free energy:   -610.251339
Extrapolated:  -609.399145

Fermi level: -5.28638

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.32919    0.13454
  0   310     -5.31828    0.12869
  0   311     -5.31645    0.12769
  0   312     -5.28382    0.10969

  1   309     -5.49743    0.39641
  1   310     -5.45723    0.37629
  1   311     -5.39790    0.33471
  1   312     -5.37318    0.31304



Forces in eV/Ang:
  0 O    -0.00000    0.00917    0.08226
  1 Re   -0.00000    0.07749   -2.92054
  2 Re    0.00000   -0.02685    1.93729
  3 O     3.38240    0.00154   -0.48980
  4 O    -3.38240    0.00154   -0.48980
  5 O     0.00000   -0.11038    3.46216
  6 O    -0.00000    0.11000   -3.00675
  7 Re    0.00000   -0.05113   -0.25336
  8 Re   -0.00000    0.32863   -0.97033
  9 O     3.42900   -0.06871   -0.15659
 10 O    -3.42900   -0.06871   -0.15659
 11 O    -0.00000    0.20392    2.71458
 12 O     0.00000   -0.01568    0.13626
 13 Re    0.00000   -0.13341   -0.03499
 14 Re    0.00000    0.00812    0.02769
 15 O    -0.02721   -0.00833    0.00101
 16 O     0.02721   -0.00833    0.00101
 17 O     0.00000   -0.42327    0.14456
 18 O    -0.00000    0.02193   -0.00291
 19 Re   -0.00000    0.00745   -0.04053
 20 Re   -0.00000    0.54367   -1.28695
 21 O    -0.00266    0.23979    0.25715
 22 O     0.00266    0.23979    0.25715
 23 O     0.00000   -0.01081    0.01769
 24 O    -0.00000    0.00644    0.10942
 25 Re    0.00000   -0.02587   -2.97421
 26 Re    0.00000   -0.00149    2.04315
 27 O     3.38893   -0.04281   -0.45001
 28 O    -3.38893   -0.04281   -0.45001
 29 O    -0.00000    0.05205    3.44994
 30 O     0.00000   -0.03271   -3.05611
 31 Re    0.00000   -0.03990   -0.21906
 32 Re    0.00000   -0.19767   -1.11125
 33 O     3.56632   -0.03989   -0.25986
 34 O    -3.56632   -0.03989   -0.25986
 35 O     0.00000   -0.04921    2.90109
 36 O     0.00000   -0.09082    0.16072
 37 Re    0.00000   -0.00453   -0.34958
 38 Re    0.00000   -0.02091    0.02367
 39 O    -0.00769   -0.01013   -0.00453
 40 O     0.00769   -0.01013   -0.00453
 41 O    -0.00000    0.17010    0.41390
 42 O     0.00000    0.00629    0.00720
 43 Re    0.00000   -0.02986   -0.09283
 44 Re   -0.00000    2.10698    0.29392
 45 O     0.08260    0.13376   -0.35550
 46 O    -0.08260    0.13376   -0.35550
 47 O     0.00000   -0.07580    0.02019
 48 O     0.00000   -0.02604    0.10110
 49 Re    0.00000   -0.01625   -2.92662
 50 Re   -0.00000    0.02854    1.93027
 51 O     3.38233    0.04090   -0.45184
 52 O    -3.38233    0.04090   -0.45184
 53 O     0.00000   -0.01573    3.51818
 54 O     0.00000   -0.06591   -2.99163
 55 Re   -0.00000    0.06778   -0.15850
 56 Re   -0.00000    0.00934   -0.43172
 57 O     3.44232    0.08580   -0.14140
 58 O    -3.44232    0.08580   -0.14140
 59 O     0.00000   -0.11219    2.64766
 60 O    -0.00000    0.01142   -0.06466
 61 Re   -0.00000    0.03601    0.20255
 62 Re    0.00000    0.00065    0.00568
 63 O     0.00587    0.00566   -0.02058
 64 O    -0.00587    0.00566   -0.02058
 65 O    -0.00000    0.22158   -0.11505
 66 O     0.00000    0.01420   -0.03287
 67 Re    0.00000    0.01394    0.10562
 68 Re    0.00000   -0.39187    0.43914
 69 O     0.35710    0.27922   -0.45953
 70 O    -0.35710    0.27922   -0.45953
 71 O     0.00000   -0.06653   -0.10577
 72 N     0.00000   -3.20448   -0.39194
 73 N     0.00000   -0.22261    1.58249
 74 O     0.00000   -0.21176    1.27029
 75 O    -0.00000    0.38413   -1.29936

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O   Re   O          
          ReOO   OReO  O           
        Re                         
          OO    Re ORO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.496401   24.425086    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.032639   25.472068    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.898737   26.639529    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.694471   24.416707    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:21:49  -3.75   +inf  -609.414866    3      1      
iter:   2  09:24:07  -3.28  -2.86  -610.478390    3      1      
iter:   3  09:26:27  -3.60  -2.01  -609.405689    3      1      
iter:   4  09:28:44  -4.15  -3.09  -609.397406    3      1      
iter:   5  09:31:03  -4.76  -3.89  -609.397155    2      1      
iter:   6  09:33:19  -5.04  -4.12  -609.396823    2      1      
iter:   7  09:35:37  -5.36  -4.33  -609.396860    2      1      
iter:   8  09:37:56  -5.38  -4.24  -609.396885    2      1      
iter:   9  09:40:13  -6.08  -3.81  -609.396980    2      1      
iter:  10  09:42:31  -6.15  -4.20  -609.396784    2      1      
iter:  11  09:44:50  -6.44  -4.33  -609.396863    2      1      
iter:  12  09:47:07  -6.60  -4.59  -609.396833    2      1      
iter:  13  09:49:23  -6.68  -4.59  -609.396816    2      1      
iter:  14  09:51:40  -6.83  -4.74  -609.396802    2      1      
iter:  15  09:53:57  -7.10  -4.32  -609.396972    2      1      
iter:  16  09:56:15  -7.01  -4.19  -609.396780    2      1      
iter:  17  09:58:33  -7.33  -4.68  -609.396834    2      1      
iter:  18  10:00:51  -7.40  -5.11  -609.396823    2      1      

Converged after 18 iterations.

Dipole moment: (-55.730191, -35.081037, -0.137980) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +585.880062
Potential:     -672.026342
External:        +0.000000
XC:            -549.554760
Entropy (-ST):   -1.704585
Local:          +27.156510
--------------------------
Free energy:   -610.249115
Extrapolated:  -609.396823

Fermi level: -5.29186

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.33454    0.13447
  0   310     -5.32394    0.12878
  0   311     -5.32178    0.12761
  0   312     -5.28953    0.10981

  1   309     -5.50268    0.39631
  1   310     -5.46257    0.37620
  1   311     -5.40339    0.33471
  1   312     -5.37869    0.31306



Forces in eV/Ang:
  0 O    -0.00000    0.00912    0.08276
  1 Re   -0.00000    0.07771   -2.92117
  2 Re    0.00000   -0.02681    1.93652
  3 O     3.38209    0.00154   -0.49023
  4 O    -3.38209    0.00154   -0.49023
  5 O     0.00000   -0.11061    3.46161
  6 O    -0.00000    0.10994   -3.00772
  7 Re    0.00000   -0.05115   -0.25335
  8 Re   -0.00000    0.32895   -0.97019
  9 O     3.42895   -0.06879   -0.15655
 10 O    -3.42895   -0.06879   -0.15655
 11 O    -0.00000    0.20396    2.71376
 12 O     0.00000   -0.01652    0.13435
 13 Re    0.00000   -0.13391   -0.03713
 14 Re    0.00000    0.00800    0.02732
 15 O    -0.02735   -0.00837    0.00107
 16 O     0.02735   -0.00837    0.00107
 17 O     0.00000   -0.42229    0.13964
 18 O    -0.00000    0.02226   -0.00295
 19 Re   -0.00000    0.00788   -0.03985
 20 Re   -0.00000    0.54113   -1.28402
 21 O    -0.00307    0.24021    0.25632
 22 O     0.00307    0.24021    0.25632
 23 O     0.00000   -0.01085    0.01566
 24 O    -0.00000    0.00643    0.10995
 25 Re    0.00000   -0.02581   -2.97496
 26 Re    0.00000   -0.00149    2.04242
 27 O     3.38864   -0.04281   -0.45043
 28 O    -3.38864   -0.04281   -0.45043
 29 O    -0.00000    0.05221    3.44940
 30 O     0.00000   -0.03270   -3.05704
 31 Re    0.00000   -0.03996   -0.21918
 32 Re    0.00000   -0.19763   -1.11155
 33 O     3.56636   -0.03986   -0.25980
 34 O    -3.56636   -0.03986   -0.25980
 35 O     0.00000   -0.04921    2.90029
 36 O     0.00000   -0.09073    0.15939
 37 Re    0.00000   -0.00490   -0.34650
 38 Re    0.00000   -0.02095    0.02317
 39 O    -0.00762   -0.01003   -0.00437
 40 O     0.00762   -0.01003   -0.00437
 41 O    -0.00000    0.16941    0.41152
 42 O     0.00000    0.00646    0.00727
 43 Re    0.00000   -0.02962   -0.09222
 44 Re   -0.00000    2.10129    0.30623
 45 O     0.08787    0.13505   -0.36191
 46 O    -0.08787    0.13505   -0.36191
 47 O     0.00000   -0.07556    0.01824
 48 O     0.00000   -0.02604    0.10177
 49 Re    0.00000   -0.01649   -2.92724
 50 Re   -0.00000    0.02851    1.92947
 51 O     3.38203    0.04090   -0.45226
 52 O    -3.38203    0.04090   -0.45226
 53 O     0.00000   -0.01577    3.51750
 54 O     0.00000   -0.06585   -2.99257
 55 Re   -0.00000    0.06782   -0.15851
 56 Re   -0.00000    0.00938   -0.43197
 57 O     3.44229    0.08580   -0.14136
 58 O    -3.44229    0.08580   -0.14136
 59 O     0.00000   -0.11220    2.64686
 60 O    -0.00000    0.01132   -0.06494
 61 Re   -0.00000    0.03566    0.20116
 62 Re    0.00000    0.00080    0.00528
 63 O     0.00586    0.00559   -0.02030
 64 O    -0.00586    0.00559   -0.02030
 65 O    -0.00000    0.22167   -0.11552
 66 O     0.00000    0.01369   -0.03313
 67 Re    0.00000    0.01329    0.10620
 68 Re    0.00000   -0.38828    0.44252
 69 O     0.35416    0.27656   -0.45631
 70 O    -0.35416    0.27656   -0.45631
 71 O     0.00000   -0.06628   -0.10665
 72 N     0.00000   -3.24234   -0.36240
 73 N     0.00000   -0.20686    1.59428
 74 O     0.00000   -0.25851    1.24991
 75 O    -0.00000    0.41394   -1.30896

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O   Re   O          
          ReOO   OReO  O           
        Re                         
          OO    Re ORO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.493348   24.425147    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.030451   25.472883    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.900094   26.640699    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.691921   24.417425    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:06:24  -4.12   +inf  -609.439189    2      1      
iter:   2  10:08:41  -3.11  -2.78  -611.152729    3      1      
iter:   3  10:10:57  -3.40  -1.90  -609.409744    3      1      
iter:   4  10:13:13  -4.14  -3.53  -609.408095    3      1      
iter:   5  10:15:32  -4.58  -3.87  -609.408273    2      1      
iter:   6  10:17:50  -4.98  -4.05  -609.407867    2      1      
iter:   7  10:20:08  -5.29  -4.40  -609.407748    2      1      
iter:   8  10:22:25  -5.58  -4.54  -609.407758    2      1      
iter:   9  10:24:41  -6.07  -4.35  -609.407732    2      1      
iter:  10  10:26:58  -6.21  -4.16  -609.407649    2      1      
iter:  11  10:29:15  -6.38  -4.55  -609.407805    2      1      
iter:  12  10:31:32  -6.63  -4.39  -609.407660    2      1      
iter:  13  10:33:50  -6.71  -4.75  -609.407652    2      1      
iter:  14  10:36:07  -6.92  -4.82  -609.407646    2      1      
iter:  15  10:38:25  -7.29  -4.97  -609.407650    2      1      
iter:  16  10:40:43  -7.45  -4.63  -609.407636    2      1      

Converged after 16 iterations.

Dipole moment: (-55.730271, -35.081092, -0.138112) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +585.826240
Potential:     -671.993710
External:        +0.000000
XC:            -549.543388
Entropy (-ST):   -1.704530
Local:          +27.155488
--------------------------
Free energy:   -610.259901
Extrapolated:  -609.407636

Fermi level: -5.29178

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.33447    0.13448
  0   310     -5.32375    0.12873
  0   311     -5.32165    0.12759
  0   312     -5.28940    0.10979

  1   309     -5.50269    0.39635
  1   310     -5.46250    0.37621
  1   311     -5.40315    0.33458
  1   312     -5.37850    0.31297



Forces in eV/Ang:
  0 O    -0.00000    0.00904    0.08224
  1 Re   -0.00000    0.07796   -2.92011
  2 Re    0.00000   -0.02678    1.93979
  3 O     3.38213    0.00154   -0.48920
  4 O    -3.38213    0.00154   -0.48920
  5 O     0.00000   -0.11070    3.46277
  6 O    -0.00000    0.10994   -3.00643
  7 Re    0.00000   -0.05114   -0.25378
  8 Re   -0.00000    0.32924   -0.96965
  9 O     3.42862   -0.06883   -0.15693
 10 O    -3.42862   -0.06883   -0.15693
 11 O    -0.00000    0.20388    2.71404
 12 O     0.00000   -0.01677    0.13398
 13 Re    0.00000   -0.13361   -0.03929
 14 Re    0.00000    0.00791    0.02717
 15 O    -0.02723   -0.00832    0.00037
 16 O     0.02723   -0.00832    0.00037
 17 O     0.00000   -0.42283    0.13561
 18 O    -0.00000    0.02228   -0.00330
 19 Re   -0.00000    0.00768   -0.03858
 20 Re   -0.00000    0.54030   -1.28440
 21 O    -0.00283    0.24051    0.25698
 22 O     0.00283    0.24051    0.25698
 23 O     0.00000   -0.01106    0.01621
 24 O    -0.00000    0.00648    0.10939
 25 Re    0.00000   -0.02568   -2.97395
 26 Re    0.00000   -0.00149    2.04569
 27 O     3.38864   -0.04282   -0.44945
 28 O    -3.38864   -0.04282   -0.44945
 29 O    -0.00000    0.05225    3.45075
 30 O     0.00000   -0.03274   -3.05592
 31 Re    0.00000   -0.04005   -0.21944
 32 Re    0.00000   -0.19766   -1.11106
 33 O     3.56627   -0.03988   -0.26025
 34 O    -3.56627   -0.03988   -0.26025
 35 O     0.00000   -0.04911    2.90047
 36 O     0.00000   -0.09052    0.15915
 37 Re    0.00000   -0.00464   -0.34366
 38 Re    0.00000   -0.02082    0.02329
 39 O    -0.00759   -0.01000   -0.00530
 40 O     0.00759   -0.01000   -0.00530
 41 O    -0.00000    0.16823    0.40752
 42 O     0.00000    0.00688    0.00698
 43 Re    0.00000   -0.02889   -0.09138
 44 Re   -0.00000    2.09346    0.30660
 45 O     0.08856    0.13714   -0.36080
 46 O    -0.08856    0.13714   -0.36080
 47 O     0.00000   -0.07534    0.01896
 48 O     0.00000   -0.02600    0.10136
 49 Re    0.00000   -0.01677   -2.92621
 50 Re   -0.00000    0.02848    1.93279
 51 O     3.38204    0.04091   -0.45126
 52 O    -3.38204    0.04091   -0.45126
 53 O     0.00000   -0.01581    3.51884
 54 O     0.00000   -0.06580   -2.99127
 55 Re   -0.00000    0.06787   -0.15893
 56 Re   -0.00000    0.00933   -0.43140
 57 O     3.44205    0.08583   -0.14180
 58 O    -3.44205    0.08583   -0.14180
 59 O     0.00000   -0.11214    2.64706
 60 O    -0.00000    0.01128   -0.06462
 61 Re   -0.00000    0.03480    0.19973
 62 Re    0.00000    0.00079    0.00519
 63 O     0.00591    0.00548   -0.02108
 64 O    -0.00591    0.00548   -0.02108
 65 O    -0.00000    0.22112   -0.11567
 66 O     0.00000    0.01345   -0.03367
 67 Re    0.00000    0.01275    0.10643
 68 Re    0.00000   -0.38117    0.44302
 69 O     0.35076    0.27480   -0.45196
 70 O    -0.35076    0.27480   -0.45196
 71 O     0.00000   -0.06579   -0.10545
 72 N     0.00000   -3.24258   -0.35509
 73 N     0.00000   -0.14633    1.57479
 74 O     0.00000   -0.24787    1.27129
 75 O    -0.00000    0.41641   -1.30561

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O   Re   O          
          ReOO   OReO  O           
        Re                         
          OO    Re ORO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.492168   24.426257    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.029538   25.473871    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.896482   26.640938    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.691242   24.417628    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:48:26  -4.24   +inf  -609.435434    3      1      
iter:   2  10:50:42  -3.34  -2.88  -610.447461    3      1      
iter:   3  10:52:58  -3.60  -2.01  -609.415900    3      1      
iter:   4  10:55:16  -4.25  -3.25  -609.414282    3      1      
iter:   5  10:57:34  -4.83  -4.02  -609.413969    2      1      
iter:   6  10:59:51  -5.22  -4.24  -609.413554    2      1      
iter:   7  11:02:07  -5.46  -4.43  -609.413416    2      1      
iter:   8  11:04:26  -5.78  -4.54  -609.413514    2      1      
iter:   9  11:06:43  -6.16  -4.55  -609.413435    2      1      
iter:  10  11:09:00  -6.40  -4.42  -609.413499    2      1      
iter:  11  11:11:17  -6.72  -4.86  -609.413473    2      1      
iter:  12  11:13:34  -6.96  -4.75  -609.413488    2      1      
iter:  13  11:15:51  -7.04  -4.77  -609.413504    2      1      
iter:  14  11:18:09  -7.18  -4.92  -609.413489    2      1      
iter:  15  11:20:27  -7.55  -5.01  -609.413470    2      1      

Converged after 15 iterations.

Dipole moment: (-55.730230, -35.082517, -0.134919) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +585.857157
Potential:     -672.022760
External:        +0.000000
XC:            -549.551965
Entropy (-ST):   -1.704345
Local:          +27.156271
--------------------------
Free energy:   -610.265642
Extrapolated:  -609.413470

Fermi level: -5.28903

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.33171    0.13447
  0   310     -5.32110    0.12878
  0   311     -5.31889    0.12758
  0   312     -5.28673    0.10983

  1   309     -5.49984    0.39631
  1   310     -5.45972    0.37619
  1   311     -5.40043    0.33462
  1   312     -5.37572    0.31294



Forces in eV/Ang:
  0 O    -0.00000    0.00911    0.08264
  1 Re   -0.00000    0.07790   -2.92073
  2 Re    0.00000   -0.02679    1.93681
  3 O     3.38196    0.00153   -0.48993
  4 O    -3.38196    0.00153   -0.48993
  5 O     0.00000   -0.11079    3.46169
  6 O    -0.00000    0.10987   -3.00838
  7 Re    0.00000   -0.05111   -0.25432
  8 Re   -0.00000    0.32918   -0.97034
  9 O     3.42869   -0.06878   -0.15698
 10 O    -3.42869   -0.06878   -0.15698
 11 O    -0.00000    0.20404    2.71407
 12 O     0.00000   -0.01671    0.13397
 13 Re    0.00000   -0.13363   -0.03974
 14 Re    0.00000    0.00787    0.02677
 15 O    -0.02710   -0.00831    0.00025
 16 O     0.02710   -0.00831    0.00025
 17 O     0.00000   -0.42394    0.13478
 18 O    -0.00000    0.02199   -0.00358
 19 Re   -0.00000    0.00781   -0.03782
 20 Re   -0.00000    0.54450   -1.27799
 21 O    -0.00212    0.23991    0.25834
 22 O     0.00212    0.23991    0.25834
 23 O     0.00000   -0.01130    0.01765
 24 O    -0.00000    0.00647    0.10977
 25 Re    0.00000   -0.02564   -2.97454
 26 Re    0.00000   -0.00148    2.04271
 27 O     3.38850   -0.04282   -0.45018
 28 O    -3.38850   -0.04282   -0.45018
 29 O    -0.00000    0.05218    3.44964
 30 O     0.00000   -0.03272   -3.05768
 31 Re    0.00000   -0.04001   -0.22000
 32 Re    0.00000   -0.19762   -1.11158
 33 O     3.56632   -0.03993   -0.26029
 34 O    -3.56632   -0.03993   -0.26029
 35 O     0.00000   -0.04911    2.90053
 36 O     0.00000   -0.09075    0.15950
 37 Re    0.00000   -0.00416   -0.34465
 38 Re    0.00000   -0.02080    0.02296
 39 O    -0.00758   -0.01005   -0.00530
 40 O     0.00758   -0.01005   -0.00530
 41 O    -0.00000    0.16785    0.40678
 42 O     0.00000    0.00737    0.00692
 43 Re    0.00000   -0.02895   -0.09080
 44 Re   -0.00000    2.09222    0.30726
 45 O     0.08561    0.13730   -0.35472
 46 O    -0.08561    0.13730   -0.35472
 47 O     0.00000   -0.07525    0.02010
 48 O     0.00000   -0.02604    0.10174
 49 Re    0.00000   -0.01673   -2.92686
 50 Re   -0.00000    0.02850    1.92979
 51 O     3.38190    0.04090   -0.45199
 52 O    -3.38190    0.04090   -0.45199
 53 O     0.00000   -0.01571    3.51762
 54 O     0.00000   -0.06582   -2.99325
 55 Re   -0.00000    0.06783   -0.15938
 56 Re   -0.00000    0.00923   -0.43178
 57 O     3.44211    0.08583   -0.14181
 58 O    -3.44211    0.08583   -0.14181
 59 O     0.00000   -0.11225    2.64695
 60 O    -0.00000    0.01130   -0.06462
 61 Re   -0.00000    0.03509    0.19947
 62 Re    0.00000    0.00082    0.00487
 63 O     0.00593    0.00551   -0.02105
 64 O    -0.00593    0.00551   -0.02105
 65 O    -0.00000    0.21995   -0.11575
 66 O     0.00000    0.01307   -0.03364
 67 Re    0.00000    0.01259    0.10587
 68 Re    0.00000   -0.37845    0.44097
 69 O     0.35092    0.27467   -0.45096
 70 O    -0.35092    0.27467   -0.45096
 71 O     0.00000   -0.06546   -0.10443
 72 N     0.00000   -3.24499   -0.36773
 73 N     0.00000   -0.15162    1.54748
 74 O     0.00000   -0.22254    1.28483
 75 O    -0.00000    0.40851   -1.30875

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O   Re   O          
          ReOO   OReO  O           
        Re                         
          OO    Re ORO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.494741   24.426036    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.029875   25.472163    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.893656   26.638313    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.692526   24.417861    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:35:35  -4.04   +inf  -609.441205    2      1      
iter:   2  11:37:50  -3.00  -2.72  -611.661445    3      1      
iter:   3  11:40:08  -3.29  -1.85  -609.401957    3      1      
iter:   4  11:42:26  -4.01  -3.44  -609.400234    2      1      
iter:   5  11:44:43  -4.41  -3.80  -609.400650    2      1      
iter:   6  11:47:00  -4.80  -3.91  -609.399849    3      1      
iter:   7  11:49:16  -5.17  -4.12  -609.399895    2      1      
iter:   8  11:51:33  -5.40  -4.30  -609.399956    2      1      
iter:   9  11:53:50  -5.88  -4.32  -609.399910    2      1      
iter:  10  11:56:08  -6.09  -4.18  -609.399900    2      1      
iter:  11  11:58:25  -6.22  -4.54  -609.400007    2      1      
iter:  12  12:00:43  -6.56  -4.44  -609.399871    2      1      
iter:  13  12:03:00  -6.66  -4.55  -609.399901    2      1      
iter:  14  12:05:18  -6.76  -4.79  -609.399904    2      1      
iter:  15  12:07:25  -7.14  -4.63  -609.399883    2      1      
iter:  16  12:09:27  -7.22  -4.48  -609.399892    2      1      
iter:  17  12:11:30  -7.33  -4.96  -609.399913    2      1      
iter:  18  12:13:32  -7.47  -4.96  -609.399846    2      1      

Converged after 18 iterations.

Dipole moment: (-55.730232, -35.083527, -0.134433) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +585.958483
Potential:     -672.086913
External:        +0.000000
XC:            -549.576455
Entropy (-ST):   -1.704566
Local:          +27.157321
--------------------------
Free energy:   -610.252129
Extrapolated:  -609.399846

Fermi level: -5.28830

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.33088    0.13442
  0   310     -5.32025    0.12871
  0   311     -5.31807    0.12753
  0   312     -5.28600    0.10984

  1   309     -5.49922    0.39635
  1   310     -5.45893    0.37616
  1   311     -5.39973    0.33464
  1   312     -5.37504    0.31298



Forces in eV/Ang:
  0 O    -0.00000    0.00907    0.08251
  1 Re   -0.00000    0.07768   -2.92005
  2 Re    0.00000   -0.02677    1.93883
  3 O     3.38238    0.00153   -0.48966
  4 O    -3.38238    0.00153   -0.48966
  5 O     0.00000   -0.11058    3.46262
  6 O    -0.00000    0.10988   -3.00585
  7 Re    0.00000   -0.05116   -0.25409
  8 Re   -0.00000    0.32883   -0.96989
  9 O     3.42847   -0.06890   -0.15713
 10 O    -3.42847   -0.06890   -0.15713
 11 O    -0.00000    0.20392    2.71384
 12 O     0.00000   -0.01659    0.13412
 13 Re    0.00000   -0.13305   -0.03883
 14 Re    0.00000    0.00780    0.02579
 15 O    -0.02712   -0.00832   -0.00039
 16 O     0.02712   -0.00832   -0.00039
 17 O     0.00000   -0.42399    0.13602
 18 O    -0.00000    0.02227   -0.00441
 19 Re   -0.00000    0.00765   -0.03819
 20 Re   -0.00000    0.54734   -1.27922
 21 O    -0.00193    0.23961    0.25768
 22 O     0.00193    0.23961    0.25768
 23 O     0.00000   -0.01186    0.01801
 24 O    -0.00000    0.00646    0.10970
 25 Re    0.00000   -0.02578   -2.97387
 26 Re    0.00000   -0.00151    2.04470
 27 O     3.38891   -0.04281   -0.44992
 28 O    -3.38891   -0.04281   -0.44992
 29 O    -0.00000    0.05217    3.45050
 30 O     0.00000   -0.03270   -3.05524
 31 Re    0.00000   -0.03999   -0.21975
 32 Re    0.00000   -0.19745   -1.11123
 33 O     3.56599   -0.03985   -0.26046
 34 O    -3.56599   -0.03985   -0.26046
 35 O     0.00000   -0.04914    2.90025
 36 O     0.00000   -0.09106    0.15946
 37 Re    0.00000   -0.00414   -0.34738
 38 Re    0.00000   -0.02071    0.02238
 39 O    -0.00758   -0.01010   -0.00603
 40 O     0.00758   -0.01010   -0.00603
 41 O    -0.00000    0.16830    0.40891
 42 O     0.00000    0.00699    0.00646
 43 Re    0.00000   -0.02767   -0.09360
 44 Re   -0.00000    2.10452    0.31411
 45 O     0.08656    0.13551   -0.35607
 46 O    -0.08656    0.13551   -0.35607
 47 O     0.00000   -0.07538    0.01986
 48 O     0.00000   -0.02601    0.10156
 49 Re    0.00000   -0.01641   -2.92614
 50 Re   -0.00000    0.02850    1.93179
 51 O     3.38231    0.04091   -0.45172
 52 O    -3.38231    0.04091   -0.45172
 53 O     0.00000   -0.01586    3.51882
 54 O     0.00000   -0.06581   -2.99072
 55 Re   -0.00000    0.06787   -0.15923
 56 Re   -0.00000    0.00948   -0.43163
 57 O     3.44181    0.08588   -0.14198
 58 O    -3.44181    0.08588   -0.14198
 59 O     0.00000   -0.11220    2.64674
 60 O    -0.00000    0.01127   -0.06503
 61 Re   -0.00000    0.03481    0.19965
 62 Re    0.00000    0.00089    0.00417
 63 O     0.00599    0.00559   -0.02175
 64 O    -0.00599    0.00559   -0.02175
 65 O    -0.00000    0.21989   -0.11708
 66 O     0.00000    0.01290   -0.03431
 67 Re    0.00000    0.01258    0.10519
 68 Re    0.00000   -0.38457    0.44121
 69 O     0.35236    0.27491   -0.45245
 70 O    -0.35236    0.27491   -0.45245
 71 O     0.00000   -0.06536   -0.10480
 72 N     0.00000   -3.25378   -0.40492
 73 N     0.00000   -0.17238    1.54476
 74 O     0.00000   -0.22498    1.32621
 75 O    -0.00000    0.40931   -1.32477

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O   Re   O          
          ReOO   OReO  O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.510260   24.424840    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.031788   25.464433    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.882999   26.628960    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.700737   24.417035    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:18:58  -2.79   +inf  -609.350154    3      1      
iter:   2  12:21:15  -3.24  -2.93  -609.918609    3      1      
iter:   3  12:23:30  -3.58  -2.12  -609.338668    3      1      
iter:   4  12:25:48  -3.91  -3.06  -609.337049    3      1      
iter:   5  12:28:06  -4.14  -3.24  -609.333182    3      1      
iter:   6  12:30:23  -4.38  -3.54  -609.332636    2      1      
iter:   7  12:32:40  -4.86  -3.95  -609.332528    2      1      
iter:   8  12:34:56  -5.20  -4.04  -609.332593    2      1      
iter:   9  12:37:14  -5.33  -4.05  -609.333465    2      1      
iter:  10  12:39:31  -5.40  -3.39  -609.332460    2      1      
iter:  11  12:41:48  -5.74  -4.25  -609.332333    2      1      
iter:  12  12:44:06  -6.01  -4.12  -609.332467    2      1      
iter:  13  12:46:23  -6.29  -4.10  -609.332405    2      1      
iter:  14  12:48:40  -6.45  -4.51  -609.332455    2      1      
iter:  15  12:50:57  -6.67  -4.68  -609.332374    2      1      
iter:  16  12:53:14  -6.75  -4.11  -609.332478    2      1      
iter:  17  12:55:31  -6.98  -4.65  -609.332433    2      1      
iter:  18  12:57:48  -7.13  -4.73  -609.332481    2      1      
iter:  19  13:00:06  -7.15  -4.58  -609.332443    2      1      
iter:  20  13:02:23  -7.32  -4.63  -609.332453    2      1      
iter:  21  13:04:43  -7.47  -4.84  -609.332392    2      1      

Converged after 21 iterations.

Dipole moment: (-55.730205, -35.083609, -0.139890) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +586.070966
Potential:     -672.107543
External:        +0.000000
XC:            -549.600138
Entropy (-ST):   -1.705218
Local:          +27.156932
--------------------------
Free energy:   -610.185001
Extrapolated:  -609.332392

Fermi level: -5.29393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.33641    0.13436
  0   310     -5.32596    0.12876
  0   311     -5.32377    0.12757
  0   312     -5.29160    0.10982

  1   309     -5.50462    0.39625
  1   310     -5.46444    0.37609
  1   311     -5.40592    0.33509
  1   312     -5.38118    0.31345



Forces in eV/Ang:
  0 O    -0.00000    0.00919    0.08315
  1 Re   -0.00000    0.07688   -2.92144
  2 Re    0.00000   -0.02680    1.93563
  3 O     3.38209    0.00153   -0.49030
  4 O    -3.38209    0.00153   -0.49030
  5 O     0.00000   -0.10974    3.46133
  6 O    -0.00000    0.10998   -3.00857
  7 Re    0.00000   -0.05125   -0.25387
  8 Re   -0.00000    0.32750   -0.97025
  9 O     3.42928   -0.06895   -0.15689
 10 O    -3.42928   -0.06895   -0.15689
 11 O    -0.00000    0.20368    2.71381
 12 O     0.00000   -0.01539    0.13688
 13 Re    0.00000   -0.13417   -0.03135
 14 Re    0.00000    0.00788    0.02479
 15 O    -0.02763   -0.00827    0.00019
 16 O     0.02763   -0.00827    0.00019
 17 O     0.00000   -0.42007    0.15134
 18 O    -0.00000    0.02290   -0.00397
 19 Re   -0.00000    0.00761   -0.03826
 20 Re   -0.00000    0.55958   -1.28859
 21 O    -0.00494    0.23895    0.25580
 22 O     0.00494    0.23895    0.25580
 23 O     0.00000   -0.01096    0.01631
 24 O    -0.00000    0.00640    0.11064
 25 Re    0.00000   -0.02657   -2.97511
 26 Re    0.00000   -0.00158    2.04142
 27 O     3.38865   -0.04275   -0.45050
 28 O    -3.38865   -0.04275   -0.45050
 29 O    -0.00000    0.05211    3.44863
 30 O     0.00000   -0.03263   -3.05817
 31 Re    0.00000   -0.03984   -0.21957
 32 Re    0.00000   -0.19721   -1.11159
 33 O     3.56598   -0.03958   -0.26021
 34 O    -3.56598   -0.03958   -0.26021
 35 O     0.00000   -0.04933    2.89979
 36 O     0.00000   -0.09135    0.16103
 37 Re    0.00000   -0.00476   -0.35940
 38 Re    0.00000   -0.02109    0.02316
 39 O    -0.00763   -0.01013   -0.00539
 40 O     0.00763   -0.01013   -0.00539
 41 O    -0.00000    0.17299    0.42249
 42 O     0.00000    0.00521    0.00630
 43 Re    0.00000   -0.02642   -0.09510
 44 Re   -0.00000    2.14323    0.32482
 45 O     0.08963    0.12693   -0.36816
 46 O    -0.08963    0.12693   -0.36816
 47 O     0.00000   -0.07752    0.02005
 48 O     0.00000   -0.02608    0.10185
 49 Re    0.00000   -0.01511   -2.92734
 50 Re   -0.00000    0.02853    1.92855
 51 O     3.38203    0.04088   -0.45233
 52 O    -3.38203    0.04088   -0.45233
 53 O     0.00000   -0.01624    3.51776
 54 O     0.00000   -0.06572   -2.99336
 55 Re   -0.00000    0.06793   -0.15911
 56 Re   -0.00000    0.01036   -0.43258
 57 O     3.44222    0.08579   -0.14173
 58 O    -3.44222    0.08579   -0.14173
 59 O     0.00000   -0.11228    2.64672
 60 O    -0.00000    0.01120   -0.06506
 61 Re   -0.00000    0.03551    0.20285
 62 Re    0.00000    0.00114    0.00424
 63 O     0.00578    0.00584   -0.02172
 64 O    -0.00578    0.00584   -0.02172
 65 O    -0.00000    0.22243   -0.11957
 66 O     0.00000    0.01388   -0.03418
 67 Re    0.00000    0.01451    0.10736
 68 Re    0.00000   -0.41668    0.44588
 69 O     0.36198    0.28010   -0.46251
 70 O    -0.36198    0.28010   -0.46251
 71 O     0.00000   -0.06653   -0.10891
 72 N     0.00000   -3.14393   -0.44894
 73 N     0.00000   -0.21562    1.60598
 74 O     0.00000   -0.22502    1.36977
 75 O    -0.00000    0.38572   -1.33257

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O   Re   O          
          ReOO   OReO  O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.525046   24.424383    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.034652   25.459239    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.877844   26.623384    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.708141   24.415909    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:23:46  -3.00   +inf  -609.339699    2      1      
iter:   2  13:26:07  -2.75  -2.61  -612.736192    3      1      
iter:   3  13:28:29  -3.11  -1.77  -609.286511    3      1      
iter:   4  13:30:50  -3.70  -3.02  -609.278716    3      1      
iter:   5  13:33:12  -4.04  -3.25  -609.276201    3      1      
iter:   6  13:35:34  -4.38  -3.68  -609.275340    2      1      
iter:   7  13:37:56  -4.59  -3.86  -609.275357    2      1      
iter:   8  13:40:17  -4.88  -3.99  -609.275272    2      1      
iter:   9  13:42:38  -5.42  -3.94  -609.275369    2      1      
iter:  10  13:44:59  -5.65  -3.75  -609.274977    2      1      
iter:  11  13:47:18  -5.74  -3.95  -609.275542    2      1      
iter:  12  13:49:37  -5.93  -3.85  -609.275012    2      1      
iter:  13  13:51:58  -6.14  -4.14  -609.275076    2      1      
iter:  14  13:54:18  -6.25  -4.15  -609.275004    2      1      
iter:  15  13:56:38  -6.52  -4.39  -609.275060    2      1      
iter:  16  13:58:58  -6.68  -4.40  -609.275027    2      1      
iter:  17  14:01:18  -6.64  -4.66  -609.275222    2      1      
iter:  18  14:03:21  -6.99  -4.15  -609.275035    2      1      
iter:  19  14:05:25  -7.36  -4.68  -609.275074    2      1      
iter:  20  14:07:28  -7.37  -4.92  -609.275054    2      1      
iter:  21  14:09:31  -7.59  -4.76  -609.275068    2      1      

Converged after 21 iterations.

Dipole moment: (-55.730199, -35.081399, -0.147890) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +585.967828
Potential:     -671.974329
External:        +0.000000
XC:            -549.573471
Entropy (-ST):   -1.705729
Local:          +27.157768
--------------------------
Free energy:   -610.127933
Extrapolated:  -609.275068

Fermi level: -5.30113

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.34385    0.13449
  0   310     -5.33281    0.12856
  0   311     -5.33137    0.12778
  0   312     -5.29815    0.10946

  1   309     -5.51217    0.39641
  1   310     -5.47193    0.37625
  1   311     -5.41336    0.33529
  1   312     -5.38881    0.31385



Forces in eV/Ang:
  0 O    -0.00000    0.00922    0.08263
  1 Re   -0.00000    0.07652   -2.92129
  2 Re    0.00000   -0.02687    1.93723
  3 O     3.38252    0.00153   -0.49047
  4 O    -3.38252    0.00153   -0.49047
  5 O     0.00000   -0.10882    3.46215
  6 O    -0.00000    0.11035   -3.00648
  7 Re    0.00000   -0.05137   -0.25295
  8 Re   -0.00000    0.32653   -0.97025
  9 O     3.43010   -0.06896   -0.15673
 10 O    -3.43010   -0.06896   -0.15673
 11 O    -0.00000    0.20322    2.71450
 12 O     0.00000   -0.01382    0.14121
 13 Re    0.00000   -0.13517   -0.02408
 14 Re    0.00000    0.00830    0.02538
 15 O    -0.02806   -0.00831    0.00090
 16 O     0.02806   -0.00831    0.00090
 17 O     0.00000   -0.41530    0.16900
 18 O    -0.00000    0.02269   -0.00259
 19 Re   -0.00000    0.00709   -0.03801
 20 Re   -0.00000    0.56739   -1.28818
 21 O    -0.00845    0.23912    0.25535
 22 O     0.00845    0.23912    0.25535
 23 O     0.00000   -0.00910    0.01219
 24 O    -0.00000    0.00642    0.11041
 25 Re    0.00000   -0.02730   -2.97467
 26 Re    0.00000   -0.00165    2.04296
 27 O     3.38910   -0.04271   -0.45060
 28 O    -3.38910   -0.04271   -0.45060
 29 O    -0.00000    0.05210    3.44899
 30 O     0.00000   -0.03264   -3.05623
 31 Re    0.00000   -0.03965   -0.21880
 32 Re    0.00000   -0.19757   -1.11157
 33 O     3.56609   -0.03932   -0.26009
 34 O    -3.56609   -0.03932   -0.26009
 35 O     0.00000   -0.04948    2.90035
 36 O     0.00000   -0.09147    0.16362
 37 Re    0.00000   -0.00514   -0.36878
 38 Re    0.00000   -0.02124    0.02504
 39 O    -0.00768   -0.01010   -0.00488
 40 O     0.00768   -0.01010   -0.00488
 41 O    -0.00000    0.17845    0.43605
 42 O     0.00000    0.00368    0.00617
 43 Re    0.00000   -0.02657   -0.08997
 44 Re   -0.00000    2.16406    0.33164
 45 O     0.09178    0.11796   -0.37907
 46 O    -0.09178    0.11796   -0.37907
 47 O     0.00000   -0.07973    0.01932
 48 O     0.00000   -0.02610    0.10122
 49 Re    0.00000   -0.01430   -2.92700
 50 Re   -0.00000    0.02859    1.93013
 51 O     3.38248    0.04087   -0.45247
 52 O    -3.38248    0.04087   -0.45247
 53 O     0.00000   -0.01664    3.51848
 54 O     0.00000   -0.06579   -2.99121
 55 Re   -0.00000    0.06794   -0.15842
 56 Re   -0.00000    0.01121   -0.43297
 57 O     3.44268    0.08569   -0.14163
 58 O    -3.44268    0.08569   -0.14163
 59 O     0.00000   -0.11212    2.64762
 60 O    -0.00000    0.01168   -0.06434
 61 Re   -0.00000    0.03599    0.20670
 62 Re    0.00000    0.00071    0.00564
 63 O     0.00566    0.00607   -0.02161
 64 O    -0.00566    0.00607   -0.02161
 65 O    -0.00000    0.22619   -0.11882
 66 O     0.00000    0.01568   -0.03340
 67 Re   -0.00000    0.01655    0.11204
 68 Re    0.00000   -0.44773    0.45151
 69 O     0.36914    0.28440   -0.47073
 70 O    -0.36914    0.28440   -0.47073
 71 O     0.00000   -0.06799   -0.11388
 72 N     0.00000   -3.22961   -0.43836
 73 N     0.00000   -0.25565    1.62849
 74 O     0.00000   -0.21829    1.34274
 75 O    -0.00000    0.41799   -1.32597

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O   Re   O          
          ReOO   OReO  O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.561240   24.421474    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.041053   25.445247    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.872679   26.609503    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.725151   24.414212    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:28:27  -2.23   +inf  -609.517702    3      1      
iter:   2  14:30:49  -2.02  -2.24  -624.713137    29     1      
iter:   3  14:33:11  -2.41  -1.47  -609.397586    4      1      
iter:   4  14:35:33  -2.86  -2.34  -609.163941    3      1      
iter:   5  14:37:54  -3.50  -2.77  -609.139507    3      1      
iter:   6  14:40:15  -3.76  -3.30  -609.134493    2      1      
iter:   7  14:42:36  -3.78  -3.46  -609.132319    2      1      
iter:   8  14:44:58  -4.03  -3.57  -609.131523    2      1      
iter:   9  14:47:18  -4.47  -3.59  -609.133996    2      1      
iter:  10  14:49:38  -4.80  -3.31  -609.131334    3      1      
iter:  11  14:51:59  -5.10  -3.66  -609.132190    3      1      
iter:  12  14:54:18  -5.26  -3.56  -609.131321    2      1      
iter:  13  14:56:37  -5.25  -3.88  -609.131206    2      1      
iter:  14  14:58:57  -5.43  -3.99  -609.131205    2      1      
iter:  15  15:01:16  -5.77  -3.92  -609.131723    2      1      
iter:  16  15:03:36  -5.84  -3.71  -609.131098    2      1      
iter:  17  15:05:56  -5.95  -3.97  -609.131431    2      1      
iter:  18  15:08:15  -6.19  -4.02  -609.131159    2      1      
iter:  19  15:10:35  -6.45  -4.37  -609.131150    2      1      
iter:  20  15:12:54  -6.62  -4.50  -609.131171    2      1      
iter:  21  15:15:10  -6.80  -4.53  -609.131232    2      1      
iter:  22  15:17:13  -6.88  -4.23  -609.131122    2      1      
iter:  23  15:19:16  -7.11  -4.42  -609.131206    2      1      
iter:  24  15:21:18  -7.24  -4.54  -609.131138    2      1      
iter:  25  15:23:21  -7.26  -4.73  -609.131141    2      1      
iter:  26  15:25:23  -7.14  -4.65  -609.131167    2      1      
iter:  27  15:27:26  -7.39  -4.75  -609.131175    2      1      
iter:  28  15:29:28  -7.73  -4.64  -609.131149    2      1      

Converged after 28 iterations.

Dipole moment: (-55.730196, -35.074454, -0.170008) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +585.451571
Potential:     -671.414142
External:        +0.000000
XC:            -549.467297
Entropy (-ST):   -1.707351
Local:          +27.152395
--------------------------
Free energy:   -609.984825
Extrapolated:  -609.131149

Fermi level: -5.32230

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.36474    0.13434
  0   310     -5.35388    0.12851
  0   311     -5.35262    0.12782
  0   312     -5.31912    0.10934

  1   309     -5.53316    0.39633
  1   310     -5.49298    0.37618
  1   311     -5.43566    0.33622
  1   312     -5.41119    0.31496



Forces in eV/Ang:
  0 O    -0.00000    0.00931    0.08245
  1 Re   -0.00000    0.07522   -2.92230
  2 Re    0.00000   -0.02690    1.93552
  3 O     3.38230    0.00154   -0.49100
  4 O    -3.38230    0.00154   -0.49100
  5 O     0.00000   -0.10695    3.46325
  6 O    -0.00000    0.11069   -3.00811
  7 Re    0.00000   -0.05163   -0.25341
  8 Re   -0.00000    0.32382   -0.97061
  9 O     3.43155   -0.06920   -0.15632
 10 O    -3.43155   -0.06920   -0.15632
 11 O    -0.00000    0.20257    2.71452
 12 O     0.00000   -0.01055    0.14788
 13 Re    0.00000   -0.13751   -0.01105
 14 Re    0.00000    0.00868    0.02279
 15 O    -0.02891   -0.00830    0.00095
 16 O     0.02891   -0.00830    0.00095
 17 O     0.00000   -0.40461    0.20108
 18 O    -0.00000    0.02333   -0.00324
 19 Re   -0.00000    0.00693   -0.03250
 20 Re   -0.00000    0.60048   -1.29643
 21 O    -0.01634    0.23762    0.25498
 22 O     0.01634    0.23762    0.25498
 23 O     0.00000   -0.00565    0.00340
 24 O    -0.00000    0.00643    0.11088
 25 Re    0.00000   -0.02896   -2.97522
 26 Re    0.00000   -0.00183    2.04107
 27 O     3.38895   -0.04258   -0.45103
 28 O    -3.38895   -0.04258   -0.45103
 29 O    -0.00000    0.05217    3.44899
 30 O     0.00000   -0.03250   -3.05826
 31 Re    0.00000   -0.03931   -0.21956
 32 Re    0.00000   -0.19752   -1.11202
 33 O     3.56607   -0.03866   -0.25997
 34 O    -3.56607   -0.03866   -0.25997
 35 O     0.00000   -0.04985    2.89912
 36 O     0.00000   -0.09225    0.16684
 37 Re    0.00000   -0.00714   -0.39419
 38 Re    0.00000   -0.02162    0.02670
 39 O    -0.00800   -0.01018   -0.00499
 40 O     0.00800   -0.01018   -0.00499
 41 O    -0.00000    0.19081    0.46566
 42 O     0.00000    0.00052    0.00535
 43 Re    0.00000   -0.02385   -0.08418
 44 Re   -0.00000    2.20425    0.35200
 45 O     0.10616    0.09612   -0.41051
 46 O    -0.10616    0.09612   -0.41051
 47 O     0.00000   -0.08416    0.01970
 48 O     0.00000   -0.02620    0.10065
 49 Re    0.00000   -0.01203   -2.92753
 50 Re   -0.00000    0.02865    1.92831
 51 O     3.38228    0.04082   -0.45295
 52 O    -3.38228    0.04082   -0.45295
 53 O     0.00000   -0.01757    3.51961
 54 O     0.00000   -0.06570   -2.99270
 55 Re   -0.00000    0.06817   -0.15926
 56 Re   -0.00000    0.01321   -0.43449
 57 O     3.44333    0.08560   -0.14139
 58 O    -3.44333    0.08560   -0.14139
 59 O     0.00000   -0.11225    2.64750
 60 O    -0.00000    0.01154   -0.06368
 61 Re   -0.00000    0.03746    0.21160
 62 Re    0.00000    0.00045    0.00582
 63 O     0.00527    0.00677   -0.02246
 64 O    -0.00527    0.00677   -0.02246
 65 O    -0.00000    0.23216   -0.12509
 66 O    -0.00000    0.01706   -0.03485
 67 Re   -0.00000    0.02036    0.12201
 68 Re    0.00000   -0.51745    0.47506
 69 O     0.38671    0.29599   -0.48914
 70 O    -0.38671    0.29599   -0.48914
 71 O     0.00000   -0.07073   -0.12330
 72 N     0.00000   -3.24642   -0.24999
 73 N     0.00000   -0.18044    1.47814
 74 O     0.00000   -0.20175    1.26869
 75 O    -0.00000    0.59831   -1.34181

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O   Re   O          
          ReOO   OReO  O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.560232   24.421329    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.041302   25.445570    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.881221   26.611776    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.724248   24.414581    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:46:12  -3.62   +inf  -609.168173    2      1      
iter:   2  15:48:31  -3.07  -2.76  -610.993780    3      1      
iter:   3  15:50:47  -3.37  -1.89  -609.136152    3      1      
iter:   4  15:53:03  -4.08  -3.60  -609.135193    2      1      
iter:   5  15:55:22  -4.46  -3.81  -609.135718    2      1      
iter:   6  15:57:42  -4.86  -3.84  -609.134966    2      1      
iter:   7  16:00:01  -5.23  -4.28  -609.135017    2      1      
iter:   8  16:02:19  -5.50  -4.41  -609.135058    2      1      
iter:   9  16:04:37  -5.96  -4.19  -609.135028    2      1      
iter:  10  16:06:56  -6.11  -3.95  -609.134923    2      1      
iter:  11  16:09:13  -6.24  -4.47  -609.135128    2      1      
iter:  12  16:11:29  -6.40  -4.26  -609.134892    2      1      
iter:  13  16:13:46  -6.51  -4.43  -609.134916    2      1      
iter:  14  16:16:03  -6.74  -4.48  -609.134902    2      1      
iter:  15  16:18:21  -7.09  -4.75  -609.134907    2      1      
iter:  16  16:20:39  -7.21  -4.41  -609.134905    2      1      
iter:  17  16:22:58  -7.28  -4.92  -609.134983    2      1      
iter:  18  16:25:16  -7.66  -4.66  -609.134913    2      1      

Converged after 18 iterations.

Dipole moment: (-55.730294, -35.071265, -0.175692) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +585.399290
Potential:     -671.382040
External:        +0.000000
XC:            -549.451647
Entropy (-ST):   -1.707421
Local:          +27.153194
--------------------------
Free energy:   -609.988624
Extrapolated:  -609.134913

Fermi level: -5.32726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.36975    0.13437
  0   310     -5.35876    0.12847
  0   311     -5.35760    0.12784
  0   312     -5.32398    0.10929

  1   309     -5.53819    0.39636
  1   310     -5.49795    0.37620
  1   311     -5.44052    0.33615
  1   312     -5.41613    0.31495



Forces in eV/Ang:
  0 O    -0.00000    0.00926    0.08322
  1 Re   -0.00000    0.07539   -2.92174
  2 Re    0.00000   -0.02691    1.93959
  3 O     3.38203    0.00155   -0.49003
  4 O    -3.38203    0.00155   -0.49003
  5 O     0.00000   -0.10702    3.46351
  6 O    -0.00000    0.11074   -3.00662
  7 Re    0.00000   -0.05168   -0.25360
  8 Re   -0.00000    0.32416   -0.97007
  9 O     3.43120   -0.06927   -0.15660
 10 O    -3.43120   -0.06927   -0.15660
 11 O    -0.00000    0.20246    2.71433
 12 O     0.00000   -0.01047    0.14759
 13 Re    0.00000   -0.13762   -0.01150
 14 Re    0.00000    0.00853    0.02331
 15 O    -0.02901   -0.00821    0.00088
 16 O     0.02901   -0.00821    0.00088
 17 O     0.00000   -0.40460    0.19910
 18 O    -0.00000    0.02340   -0.00264
 19 Re   -0.00000    0.00703   -0.03284
 20 Re   -0.00000    0.59836   -1.28462
 21 O    -0.01595    0.23861    0.25323
 22 O     0.01595    0.23861    0.25323
 23 O     0.00000   -0.00568    0.00158
 24 O    -0.00000    0.00643    0.11163
 25 Re    0.00000   -0.02889   -2.97477
 26 Re    0.00000   -0.00181    2.04510
 27 O     3.38865   -0.04260   -0.45006
 28 O    -3.38865   -0.04260   -0.45006
 29 O    -0.00000    0.05222    3.44934
 30 O     0.00000   -0.03255   -3.05691
 31 Re    0.00000   -0.03931   -0.21961
 32 Re    0.00000   -0.19767   -1.11154
 33 O     3.56588   -0.03863   -0.26014
 34 O    -3.56588   -0.03863   -0.26014
 35 O     0.00000   -0.04979    2.89918
 36 O     0.00000   -0.09203    0.16656
 37 Re    0.00000   -0.00720   -0.39119
 38 Re    0.00000   -0.02155    0.02721
 39 O    -0.00793   -0.01006   -0.00532
 40 O     0.00793   -0.01006   -0.00532
 41 O    -0.00000    0.19059    0.46405
 42 O     0.00000    0.00044    0.00531
 43 Re    0.00000   -0.02354   -0.08309
 44 Re   -0.00000    2.19016    0.36133
 45 O     0.10567    0.09620   -0.41112
 46 O    -0.10567    0.09620   -0.41112
 47 O     0.00000   -0.08392    0.01660
 48 O     0.00000   -0.02617    0.10151
 49 Re    0.00000   -0.01223   -2.92699
 50 Re   -0.00000    0.02863    1.93237
 51 O     3.38200    0.04083   -0.45197
 52 O    -3.38200    0.04083   -0.45197
 53 O     0.00000   -0.01757    3.51991
 54 O     0.00000   -0.06566   -2.99114
 55 Re   -0.00000    0.06816   -0.15939
 56 Re   -0.00000    0.01322   -0.43426
 57 O     3.44309    0.08562   -0.14168
 58 O    -3.44309    0.08562   -0.14168
 59 O     0.00000   -0.11211    2.64740
 60 O    -0.00000    0.01149   -0.06362
 61 Re   -0.00000    0.03713    0.21140
 62 Re    0.00000    0.00056    0.00612
 63 O     0.00518    0.00654   -0.02264
 64 O    -0.00518    0.00654   -0.02264
 65 O    -0.00000    0.23289   -0.12369
 66 O    -0.00000    0.01732   -0.03421
 67 Re   -0.00000    0.01975    0.12158
 68 Re    0.00000   -0.51411    0.47615
 69 O     0.38505    0.29304   -0.48873
 70 O    -0.38505    0.29304   -0.48873
 71 O     0.00000   -0.07045   -0.12445
 72 N     0.00000   -3.21765   -0.32073
 73 N     0.00000   -0.23907    1.60943
 74 O     0.00000   -0.23969    1.19502
 75 O    -0.00000    0.61898   -1.34227

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O   Re   O          
          ReOO   OReO  O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.552594   24.422989    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.038168   25.448780    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.883721   26.614737    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.721373   24.415163    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:39:17  -3.50   +inf  -609.233566    3      1      
iter:   2  16:41:40  -2.82  -2.63  -612.431721    4      1      
iter:   3  16:44:02  -3.12  -1.78  -609.171197    3      1      
iter:   4  16:46:23  -3.76  -3.08  -609.168268    3      1      
iter:   5  16:48:45  -4.34  -3.51  -609.166496    2      1      
iter:   6  16:51:06  -4.69  -3.80  -609.165510    2      1      
iter:   7  16:53:29  -4.95  -4.05  -609.165216    2      1      
iter:   8  16:55:50  -5.09  -4.05  -609.166213    2      1      
iter:   9  16:58:13  -5.51  -3.58  -609.165148    2      1      
iter:  10  17:00:34  -5.69  -3.98  -609.165382    2      1      
iter:  11  17:02:54  -6.07  -4.12  -609.165155    2      1      
iter:  12  17:05:15  -6.35  -4.38  -609.165183    2      1      
iter:  13  17:07:36  -6.45  -4.48  -609.165194    2      1      
iter:  14  17:09:57  -6.39  -4.49  -609.165317    2      1      
iter:  15  17:12:01  -6.84  -4.04  -609.165134    2      1      
iter:  16  17:14:05  -7.03  -4.51  -609.165195    2      1      
iter:  17  17:16:08  -7.09  -4.66  -609.165102    2      1      
iter:  18  17:18:12  -7.23  -4.68  -609.165151    2      1      
iter:  19  17:20:15  -7.42  -5.03  -609.165162    2      1      

Converged after 19 iterations.

Dipole moment: (-55.730317, -35.073686, -0.171725) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +585.446051
Potential:     -671.441359
External:        +0.000000
XC:            -549.470944
Entropy (-ST):   -1.707107
Local:          +27.154644
--------------------------
Free energy:   -610.018715
Extrapolated:  -609.165162

Fermi level: -5.32352

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.36614    0.13443
  0   310     -5.35502    0.12847
  0   311     -5.35393    0.12787
  0   312     -5.32013    0.10923

  1   309     -5.53451    0.39638
  1   310     -5.49434    0.37627
  1   311     -5.43653    0.33593
  1   312     -5.41217    0.31474



Forces in eV/Ang:
  0 O    -0.00000    0.00927    0.08299
  1 Re   -0.00000    0.07567   -2.92203
  2 Re    0.00000   -0.02692    1.93884
  3 O     3.38204    0.00156   -0.49053
  4 O    -3.38204    0.00156   -0.49053
  5 O     0.00000   -0.10741    3.46301
  6 O    -0.00000    0.11074   -3.00669
  7 Re    0.00000   -0.05165   -0.25366
  8 Re   -0.00000    0.32495   -0.97031
  9 O     3.43111   -0.06922   -0.15660
 10 O    -3.43111   -0.06922   -0.15660
 11 O    -0.00000    0.20258    2.71429
 12 O     0.00000   -0.01142    0.14623
 13 Re    0.00000   -0.13733   -0.01467
 14 Re    0.00000    0.00845    0.02406
 15 O    -0.02881   -0.00828    0.00100
 16 O     0.02881   -0.00828    0.00100
 17 O     0.00000   -0.40533    0.19299
 18 O    -0.00000    0.02301   -0.00238
 19 Re   -0.00000    0.00697   -0.03157
 20 Re   -0.00000    0.59257   -1.28177
 21 O    -0.01499    0.23905    0.25631
 22 O     0.01499    0.23905    0.25631
 23 O     0.00000   -0.00609    0.00471
 24 O    -0.00000    0.00641    0.11124
 25 Re    0.00000   -0.02846   -2.97509
 26 Re    0.00000   -0.00178    2.04440
 27 O     3.38868   -0.04263   -0.45056
 28 O    -3.38868   -0.04263   -0.45056
 29 O    -0.00000    0.05212    3.44919
 30 O     0.00000   -0.03260   -3.05673
 31 Re    0.00000   -0.03937   -0.21982
 32 Re    0.00000   -0.19780   -1.11198
 33 O     3.56610   -0.03879   -0.26014
 34 O    -3.56610   -0.03879   -0.26014
 35 O     0.00000   -0.04971    2.89944
 36 O     0.00000   -0.09167    0.16600
 37 Re    0.00000   -0.00737   -0.38576
 38 Re    0.00000   -0.02146    0.02691
 39 O    -0.00793   -0.01000   -0.00498
 40 O     0.00793   -0.01000   -0.00498
 41 O    -0.00000    0.18789    0.45865
 42 O     0.00000    0.00152    0.00535
 43 Re    0.00000   -0.02483   -0.08002
 44 Re   -0.00000    2.18373    0.37206
 45 O     0.10020    0.10158   -0.40125
 46 O    -0.10020    0.10158   -0.40125
 47 O     0.00000   -0.08356    0.01819
 48 O     0.00000   -0.02616    0.10137
 49 Re    0.00000   -0.01279   -2.92739
 50 Re   -0.00000    0.02863    1.93162
 51 O     3.38202    0.04084   -0.45247
 52 O    -3.38202    0.04084   -0.45247
 53 O     0.00000   -0.01728    3.51927
 54 O     0.00000   -0.06570   -2.99121
 55 Re   -0.00000    0.06812   -0.15948
 56 Re   -0.00000    0.01268   -0.43449
 57 O     3.44319    0.08564   -0.14163
 58 O    -3.44319    0.08564   -0.14163
 59 O     0.00000   -0.11209    2.64750
 60 O    -0.00000    0.01167   -0.06346
 61 Re   -0.00000    0.03717    0.21082
 62 Re    0.00000    0.00051    0.00623
 63 O     0.00523    0.00645   -0.02220
 64 O    -0.00523    0.00645   -0.02220
 65 O    -0.00000    0.23196   -0.12233
 66 O    -0.00000    0.01712   -0.03382
 67 Re   -0.00000    0.01927    0.12230
 68 Re    0.00000   -0.50150    0.47562
 69 O     0.38149    0.29186   -0.48399
 70 O    -0.38149    0.29186   -0.48399
 71 O     0.00000   -0.06962   -0.12125
 72 N     0.00000   -3.10392   -0.42191
 73 N     0.00000   -0.18990    1.59040
 74 O     0.00000   -0.25661    1.28662
 75 O    -0.00000    0.57287   -1.34492

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O   Re   O          
          ReOO   OReO  O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.565685   24.422931    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.038993   25.443489    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.882529   26.609037    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.729605   24.414986    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:39:38  -3.07   +inf  -609.164115    3      1      
iter:   2  17:42:01  -2.87  -2.67  -611.590878    3      1      
iter:   3  17:44:21  -3.17  -1.84  -609.145924    3      1      
iter:   4  17:46:41  -3.62  -2.76  -609.115712    3      1      
iter:   5  17:48:59  -4.34  -3.32  -609.113685    2      1      
iter:   6  17:51:14  -4.52  -3.87  -609.112885    2      1      
iter:   7  17:53:31  -4.68  -3.88  -609.112972    2      1      
iter:   8  17:55:49  -4.94  -3.97  -609.113153    2      1      
iter:   9  17:58:06  -5.40  -3.59  -609.113043    2      1      
iter:  10  18:00:23  -5.78  -3.95  -609.112755    2      1      
iter:  11  18:02:39  -5.92  -4.14  -609.113001    2      1      
iter:  12  18:04:57  -6.05  -4.08  -609.112752    2      1      
iter:  13  18:07:15  -6.21  -4.33  -609.112757    2      1      
iter:  14  18:09:32  -6.35  -4.46  -609.112777    2      1      
iter:  15  18:11:50  -6.55  -4.11  -609.113079    2      1      
iter:  16  18:14:10  -6.57  -3.90  -609.112742    2      1      
iter:  17  18:16:29  -6.89  -4.64  -609.112821    2      1      
iter:  18  18:18:35  -7.07  -4.71  -609.112767    2      1      
iter:  19  18:20:38  -7.24  -4.84  -609.112778    2      1      
iter:  20  18:22:41  -7.31  -4.96  -609.112784    2      1      
iter:  21  18:24:44  -7.59  -4.79  -609.112818    2      1      

Converged after 21 iterations.

Dipole moment: (-55.730260, -35.071946, -0.181000) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +585.272531
Potential:     -671.248361
External:        +0.000000
XC:            -549.437288
Entropy (-ST):   -1.707724
Local:          +27.154161
--------------------------
Free energy:   -609.966680
Extrapolated:  -609.112818

Fermi level: -5.33168

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.37443    0.13451
  0   310     -5.36276    0.12824
  0   311     -5.36236    0.12802
  0   312     -5.32769    0.10889

  1   309     -5.54308    0.39656
  1   310     -5.50275    0.37641
  1   311     -5.44493    0.33613
  1   312     -5.42079    0.31516



Forces in eV/Ang:
  0 O    -0.00000    0.00924    0.08227
  1 Re   -0.00000    0.07540   -2.92066
  2 Re    0.00000   -0.02695    1.94043
  3 O     3.38261    0.00155   -0.48965
  4 O    -3.38261    0.00155   -0.48965
  5 O     0.00000   -0.10686    3.46503
  6 O    -0.00000    0.11104   -3.00388
  7 Re    0.00000   -0.05169   -0.25173
  8 Re   -0.00000    0.32407   -0.96877
  9 O     3.43175   -0.06923   -0.15530
 10 O    -3.43175   -0.06923   -0.15530
 11 O    -0.00000    0.20229    2.71468
 12 O     0.00000   -0.00959    0.14958
 13 Re    0.00000   -0.13737   -0.00782
 14 Re    0.00000    0.00910    0.02493
 15 O    -0.02900   -0.00831    0.00252
 16 O     0.02900   -0.00831    0.00252
 17 O     0.00000   -0.40129    0.20607
 18 O    -0.00000    0.02316   -0.00126
 19 Re   -0.00000    0.00666   -0.03296
 20 Re   -0.00000    0.61494   -1.26517
 21 O    -0.01821    0.23895    0.25308
 22 O     0.01821    0.23895    0.25308
 23 O     0.00000   -0.00453   -0.00129
 24 O    -0.00000    0.00642    0.11071
 25 Re    0.00000   -0.02899   -2.97344
 26 Re    0.00000   -0.00186    2.04592
 27 O     3.38926   -0.04259   -0.44962
 28 O    -3.38926   -0.04259   -0.44962
 29 O    -0.00000    0.05231    3.45090
 30 O     0.00000   -0.03251   -3.05411
 31 Re    0.00000   -0.03924   -0.21804
 32 Re    0.00000   -0.19808   -1.11048
 33 O     3.56623   -0.03852   -0.25885
 34 O    -3.56623   -0.03852   -0.25885
 35 O     0.00000   -0.04994    2.89973
 36 O     0.00000   -0.09152    0.16756
 37 Re    0.00000   -0.00912   -0.39371
 38 Re    0.00000   -0.02189    0.02887
 39 O    -0.00812   -0.01002   -0.00372
 40 O     0.00812   -0.01002   -0.00372
 41 O    -0.00000    0.19263    0.47208
 42 O     0.00000   -0.00072    0.00479
 43 Re    0.00000   -0.02494   -0.07685
 44 Re   -0.00000    2.19946    0.41350
 45 O     0.10428    0.09329   -0.41257
 46 O    -0.10428    0.09329   -0.41257
 47 O     0.00000   -0.08529    0.01542
 48 O     0.00000   -0.02613    0.10053
 49 Re    0.00000   -0.01232   -2.92579
 50 Re   -0.00000    0.02868    1.93322
 51 O     3.38261    0.04083   -0.45156
 52 O    -3.38261    0.04083   -0.45156
 53 O     0.00000   -0.01753    3.52093
 54 O     0.00000   -0.06590   -2.98853
 55 Re   -0.00000    0.06814   -0.15783
 56 Re   -0.00000    0.01337   -0.43372
 57 O     3.44349    0.08559   -0.14037
 58 O    -3.44349    0.08559   -0.14037
 59 O     0.00000   -0.11201    2.64807
 60 O    -0.00000    0.01144   -0.06300
 61 Re   -0.00000    0.03798    0.21456
 62 Re    0.00000    0.00002    0.00757
 63 O     0.00501    0.00672   -0.02136
 64 O    -0.00501    0.00672   -0.02136
 65 O    -0.00000    0.23564   -0.12121
 66 O    -0.00000    0.01867   -0.03300
 67 Re   -0.00000    0.02117    0.12575
 68 Re    0.00000   -0.53280    0.47917
 69 O     0.38909    0.29406   -0.49257
 70 O    -0.38909    0.29406   -0.49257
 71 O     0.00000   -0.07107   -0.12785
 72 N     0.00000   -3.23234   -0.41642
 73 N     0.00000   -0.19090    1.49823
 74 O     0.00000   -0.26902    1.34885
 75 O    -0.00000    0.57115   -1.38011

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O   Re   O          
          ReOO   OReO  O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.567617   24.424290    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.038464   25.443563    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.880299   26.609426    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.732265   24.415325    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:37:35  -3.83   +inf  -609.396150    3      1      
iter:   2  18:39:57  -2.11  -2.28  -623.454699    3      1      
iter:   3  18:42:18  -2.53  -1.48  -609.238119    3      1      
iter:   4  18:44:39  -3.04  -2.51  -609.116598    3      1      
iter:   5  18:47:01  -3.62  -3.03  -609.111144    3      1      
iter:   6  18:49:22  -4.02  -3.51  -609.109527    2      1      
iter:   7  18:51:43  -4.27  -3.74  -609.108536    2      1      
iter:   8  18:54:04  -4.66  -4.12  -609.108606    2      1      
iter:   9  18:56:25  -4.94  -4.01  -609.108423    2      1      
iter:  10  18:58:46  -5.27  -4.30  -609.108441    2      1      
iter:  11  19:01:06  -5.57  -4.29  -609.108524    2      1      
iter:  12  19:03:29  -5.78  -4.22  -609.108369    2      1      
iter:  13  19:05:49  -6.04  -4.39  -609.108379    2      1      
iter:  14  19:08:01  -6.27  -4.63  -609.108375    2      1      
iter:  15  19:10:04  -6.40  -4.47  -609.108330    2      1      
iter:  16  19:12:07  -6.67  -4.70  -609.108339    2      1      
iter:  17  19:14:10  -6.85  -4.88  -609.108361    2      1      
iter:  18  19:16:12  -7.00  -4.84  -609.108313    2      1      
iter:  19  19:18:15  -7.16  -4.91  -609.108331    2      1      
iter:  20  19:20:18  -7.43  -4.92  -609.108331    1      1      

Converged after 20 iterations.

Dipole moment: (-55.730241, -35.072341, -0.182999) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +585.011229
Potential:     -671.023186
External:        +0.000000
XC:            -549.395308
Entropy (-ST):   -1.707986
Local:          +27.152928
--------------------------
Free energy:   -609.962324
Extrapolated:  -609.108331

Fermi level: -5.33382

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.37634    0.13438
  0   310     -5.36515    0.12838
  0   311     -5.36432    0.12793
  0   312     -5.33020    0.10910

  1   309     -5.54481    0.39638
  1   310     -5.50459    0.37624
  1   311     -5.44732    0.33634
  1   312     -5.42299    0.31522



Forces in eV/Ang:
  0 O    -0.00000    0.00927    0.08348
  1 Re   -0.00000    0.07496   -2.92194
  2 Re    0.00000   -0.02692    1.94012
  3 O     3.38186    0.00154   -0.49018
  4 O    -3.38186    0.00154   -0.49018
  5 O     0.00000   -0.10690    3.46345
  6 O    -0.00000    0.11090   -3.00558
  7 Re    0.00000   -0.05177   -0.25277
  8 Re   -0.00000    0.32373   -0.96964
  9 O     3.43158   -0.06929   -0.15536
 10 O    -3.43158   -0.06929   -0.15536
 11 O    -0.00000    0.20241    2.71382
 12 O     0.00000   -0.00883    0.14947
 13 Re    0.00000   -0.13713   -0.00677
 14 Re    0.00000    0.00868    0.02445
 15 O    -0.02893   -0.00826    0.00247
 16 O     0.02893   -0.00826    0.00247
 17 O     0.00000   -0.40175    0.20761
 18 O    -0.00000    0.02364   -0.00224
 19 Re   -0.00000    0.00634   -0.03166
 20 Re   -0.00000    0.61975   -1.26980
 21 O    -0.01825    0.23821    0.25325
 22 O     0.01825    0.23821    0.25325
 23 O     0.00000   -0.00490   -0.00088
 24 O    -0.00000    0.00636    0.11188
 25 Re    0.00000   -0.02896   -2.97484
 26 Re    0.00000   -0.00189    2.04567
 27 O     3.38848   -0.04260   -0.45012
 28 O    -3.38848   -0.04260   -0.45012
 29 O    -0.00000    0.05231    3.44935
 30 O     0.00000   -0.03248   -3.05564
 31 Re    0.00000   -0.03926   -0.21916
 32 Re    0.00000   -0.19784   -1.11135
 33 O     3.56599   -0.03847   -0.25886
 34 O    -3.56599   -0.03847   -0.25886
 35 O     0.00000   -0.04995    2.89873
 36 O     0.00000   -0.09221    0.16723
 37 Re    0.00000   -0.00926   -0.39683
 38 Re    0.00000   -0.02174    0.02868
 39 O    -0.00804   -0.00978   -0.00343
 40 O     0.00804   -0.00978   -0.00343
 41 O    -0.00000    0.19295    0.47484
 42 O     0.00000   -0.00097    0.00423
 43 Re    0.00000   -0.02448   -0.07754
 44 Re   -0.00000    2.20744    0.43780
 45 O     0.10184    0.09187   -0.40877
 46 O    -0.10184    0.09187   -0.40877
 47 O     0.00000   -0.08537    0.01489
 48 O     0.00000   -0.02610    0.10158
 49 Re    0.00000   -0.01196   -2.92703
 50 Re   -0.00000    0.02868    1.93287
 51 O     3.38186    0.04085   -0.45206
 52 O    -3.38186    0.04085   -0.45206
 53 O     0.00000   -0.01750    3.51957
 54 O     0.00000   -0.06583   -2.99021
 55 Re   -0.00000    0.06830   -0.15882
 56 Re   -0.00000    0.01341   -0.43476
 57 O     3.44333    0.08561   -0.14045
 58 O    -3.44333    0.08561   -0.14045
 59 O     0.00000   -0.11215    2.64720
 60 O    -0.00000    0.01097   -0.06340
 61 Re   -0.00000    0.03813    0.21535
 62 Re    0.00000    0.00018    0.00733
 63 O     0.00488    0.00658   -0.02112
 64 O    -0.00488    0.00658   -0.02112
 65 O    -0.00000    0.23538   -0.12336
 66 O    -0.00000    0.01796   -0.03350
 67 Re   -0.00000    0.02196    0.12625
 68 Re    0.00000   -0.53807    0.48179
 69 O     0.39139    0.29576   -0.49606
 70 O    -0.39139    0.29576   -0.49606
 71 O     0.00000   -0.07084   -0.12747
 72 N     0.00000   -3.16849   -0.44476
 73 N     0.00000   -0.18654    1.57858
 74 O     0.00000   -0.24429    1.29282
 75 O    -0.00000    0.54897   -1.40111

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O   Re   O          
          ReOO   OReO  O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.571336   24.425236    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.037890   25.442865    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.881740   26.610016    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.736616   24.415750    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:25:22  -3.95   +inf  -609.117150    3      1      
iter:   2  19:27:44  -3.27  -2.86  -610.207211    3      1      
iter:   3  19:30:06  -3.53  -2.01  -609.110085    3      1      
iter:   4  19:32:28  -4.05  -2.98  -609.097800    3      1      
iter:   5  19:34:49  -4.86  -3.61  -609.097405    3      1      
iter:   6  19:37:09  -5.13  -4.00  -609.097111    2      1      
iter:   7  19:39:31  -5.43  -4.18  -609.097172    2      1      
iter:   8  19:41:51  -5.52  -4.09  -609.097061    2      1      
iter:   9  19:44:11  -6.02  -4.03  -609.097239    2      1      
iter:  10  19:46:33  -6.19  -4.12  -609.097069    2      1      
iter:  11  19:48:53  -6.51  -4.43  -609.097149    2      1      
iter:  12  19:51:12  -6.64  -4.48  -609.097063    2      1      
iter:  13  19:53:30  -6.80  -4.64  -609.097065    2      1      
iter:  14  19:55:45  -6.87  -4.71  -609.097054    2      1      
iter:  15  19:58:02  -7.15  -4.38  -609.097158    2      1      
iter:  16  20:00:20  -7.19  -4.30  -609.097055    2      1      
iter:  17  20:02:39  -7.49  -4.94  -609.097093    2      1      

Converged after 17 iterations.

Dipole moment: (-55.730348, -35.070798, -0.189876) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +584.684483
Potential:     -670.754501
External:        +0.000000
XC:            -549.325424
Entropy (-ST):   -1.708302
Local:          +27.152499
--------------------------
Free energy:   -609.951244
Extrapolated:  -609.097093

Fermi level: -5.34059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.38315    0.13440
  0   310     -5.37192    0.12837
  0   311     -5.37121    0.12799
  0   312     -5.33684    0.10903

  1   309     -5.55157    0.39638
  1   310     -5.51135    0.37623
  1   311     -5.45428    0.33649
  1   312     -5.42998    0.31542



Forces in eV/Ang:
  0 O    -0.00000    0.00927    0.08404
  1 Re   -0.00000    0.07474   -2.92292
  2 Re    0.00000   -0.02695    1.93869
  3 O     3.38203    0.00157   -0.49035
  4 O    -3.38203    0.00157   -0.49035
  5 O     0.00000   -0.10667    3.46248
  6 O    -0.00000    0.11095   -3.00739
  7 Re    0.00000   -0.05174   -0.25296
  8 Re   -0.00000    0.32363   -0.96986
  9 O     3.43180   -0.06927   -0.15604
 10 O    -3.43180   -0.06927   -0.15604
 11 O    -0.00000    0.20222    2.71431
 12 O     0.00000   -0.00847    0.14989
 13 Re    0.00000   -0.13736   -0.00530
 14 Re    0.00000    0.00873    0.02390
 15 O    -0.02911   -0.00822    0.00243
 16 O     0.02911   -0.00822    0.00243
 17 O     0.00000   -0.39932    0.21250
 18 O    -0.00000    0.02357   -0.00171
 19 Re   -0.00000    0.00660   -0.03058
 20 Re   -0.00000    0.62921   -1.26125
 21 O    -0.01881    0.23857    0.25142
 22 O     0.01881    0.23857    0.25142
 23 O     0.00000   -0.00467   -0.00422
 24 O    -0.00000    0.00637    0.11242
 25 Re    0.00000   -0.02896   -2.97579
 26 Re    0.00000   -0.00185    2.04409
 27 O     3.38868   -0.04259   -0.45029
 28 O    -3.38868   -0.04259   -0.45029
 29 O    -0.00000    0.05226    3.44848
 30 O     0.00000   -0.03249   -3.05763
 31 Re    0.00000   -0.03928   -0.21931
 32 Re    0.00000   -0.19792   -1.11163
 33 O     3.56610   -0.03842   -0.25956
 34 O    -3.56610   -0.03842   -0.25956
 35 O     0.00000   -0.04995    2.89894
 36 O     0.00000   -0.09156    0.16733
 37 Re    0.00000   -0.01080   -0.39866
 38 Re    0.00000   -0.02196    0.02933
 39 O    -0.00817   -0.01003   -0.00366
 40 O     0.00817   -0.01003   -0.00366
 41 O    -0.00000    0.19423    0.48111
 42 O     0.00000   -0.00105    0.00429
 43 Re    0.00000   -0.02417   -0.07509
 44 Re   -0.00000    2.21381    0.48281
 45 O     0.10097    0.08984   -0.41061
 46 O    -0.10097    0.08984   -0.41061
 47 O     0.00000   -0.08553    0.01320
 48 O     0.00000   -0.02611    0.10205
 49 Re    0.00000   -0.01182   -2.92795
 50 Re   -0.00000    0.02863    1.93141
 51 O     3.38203    0.04083   -0.45223
 52 O    -3.38203    0.04083   -0.45223
 53 O     0.00000   -0.01748    3.51879
 54 O     0.00000   -0.06577   -2.99191
 55 Re   -0.00000    0.06832   -0.15909
 56 Re   -0.00000    0.01347   -0.43530
 57 O     3.44350    0.08561   -0.14112
 58 O    -3.44350    0.08561   -0.14112
 59 O     0.00000   -0.11208    2.64752
 60 O    -0.00000    0.01076   -0.06319
 61 Re   -0.00000    0.03955    0.21676
 62 Re    0.00000    0.00028    0.00705
 63 O     0.00473    0.00684   -0.02160
 64 O    -0.00473    0.00684   -0.02160
 65 O    -0.00000    0.23722   -0.12307
 66 O    -0.00000    0.01857   -0.03297
 67 Re   -0.00000    0.02191    0.12855
 68 Re    0.00000   -0.55186    0.48785
 69 O     0.39511    0.29633   -0.50035
 70 O    -0.39511    0.29633   -0.50035
 71 O     0.00000   -0.07162   -0.13101
 72 N     0.00000   -3.15937   -0.47080
 73 N     0.00000   -0.18264    1.63075
 74 O     0.00000   -0.25984    1.22378
 75 O    -0.00000    0.50770   -1.42974

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O   Re   O          
          ReOO   OReO  O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.575870   24.425092    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.038599   25.441420    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.881254   26.608734    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.738119   24.415207    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:22:17  -4.07   +inf  -609.084949    3      1      
iter:   2  20:24:34  -3.94  -3.16  -609.237903    3      1      
iter:   3  20:26:49  -4.09  -2.44  -609.101545    3      1      
iter:   4  20:29:06  -4.54  -2.86  -609.080678    3      1      
iter:   5  20:31:24  -5.12  -4.06  -609.080535    2      1      
iter:   6  20:33:41  -5.32  -4.06  -609.080325    2      1      
iter:   7  20:35:58  -5.53  -4.37  -609.080375    2      1      
iter:   8  20:38:14  -5.94  -4.33  -609.080360    2      1      
iter:   9  20:40:30  -6.48  -4.73  -609.080433    2      1      
iter:  10  20:42:48  -6.66  -4.54  -609.080344    2      1      
iter:  11  20:45:05  -6.91  -4.60  -609.080363    2      1      
iter:  12  20:47:22  -7.27  -4.55  -609.080367    2      1      
iter:  13  20:49:40  -7.44  -4.98  -609.080367    2      1      

Converged after 13 iterations.

Dipole moment: (-55.730393, -35.069679, -0.192204) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +584.608603
Potential:     -670.679418
External:        +0.000000
XC:            -549.309231
Entropy (-ST):   -1.708427
Local:          +27.153892
--------------------------
Free energy:   -609.934581
Extrapolated:  -609.080367

Fermi level: -5.34274

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.38526    0.13439
  0   310     -5.37395    0.12831
  0   311     -5.37336    0.12799
  0   312     -5.33893    0.10899

  1   309     -5.55384    0.39643
  1   310     -5.51353    0.37625
  1   311     -5.45652    0.33657
  1   312     -5.43223    0.31551



Forces in eV/Ang:
  0 O    -0.00000    0.00924    0.08376
  1 Re   -0.00000    0.07463   -2.92238
  2 Re    0.00000   -0.02697    1.93907
  3 O     3.38217    0.00157   -0.49013
  4 O    -3.38217    0.00157   -0.49013
  5 O     0.00000   -0.10633    3.46363
  6 O    -0.00000    0.11100   -3.00637
  7 Re    0.00000   -0.05173   -0.25314
  8 Re   -0.00000    0.32326   -0.96973
  9 O     3.43179   -0.06929   -0.15601
 10 O    -3.43179   -0.06929   -0.15601
 11 O    -0.00000    0.20211    2.71435
 12 O     0.00000   -0.00780    0.15087
 13 Re    0.00000   -0.13771   -0.00376
 14 Re    0.00000    0.00886    0.02329
 15 O    -0.02917   -0.00824    0.00203
 16 O     0.02917   -0.00824    0.00203
 17 O     0.00000   -0.39805    0.21716
 18 O    -0.00000    0.02343   -0.00230
 19 Re   -0.00000    0.00656   -0.02923
 20 Re   -0.00000    0.63025   -1.26151
 21 O    -0.01959    0.23836    0.25230
 22 O     0.01959    0.23836    0.25230
 23 O     0.00000   -0.00417   -0.00417
 24 O    -0.00000    0.00640    0.11223
 25 Re    0.00000   -0.02920   -2.97519
 26 Re    0.00000   -0.00187    2.04439
 27 O     3.38882   -0.04257   -0.45008
 28 O    -3.38882   -0.04257   -0.45008
 29 O    -0.00000    0.05225    3.44943
 30 O     0.00000   -0.03248   -3.05668
 31 Re    0.00000   -0.03927   -0.21942
 32 Re    0.00000   -0.19796   -1.11134
 33 O     3.56597   -0.03838   -0.25958
 34 O    -3.56597   -0.03838   -0.25958
 35 O     0.00000   -0.04997    2.89884
 36 O     0.00000   -0.09159    0.16785
 37 Re    0.00000   -0.01082   -0.40158
 38 Re    0.00000   -0.02193    0.02919
 39 O    -0.00846   -0.01010   -0.00413
 40 O     0.00846   -0.01010   -0.00413
 41 O    -0.00000    0.19625    0.48526
 42 O     0.00000   -0.00126    0.00387
 43 Re    0.00000   -0.02316   -0.07429
 44 Re   -0.00000    2.20940    0.46513
 45 O     0.10247    0.08662   -0.41468
 46 O    -0.10247    0.08662   -0.41468
 47 O     0.00000   -0.08576    0.01440
 48 O     0.00000   -0.02609    0.10174
 49 Re    0.00000   -0.01156   -2.92739
 50 Re   -0.00000    0.02864    1.93178
 51 O     3.38217    0.04083   -0.45202
 52 O    -3.38217    0.04083   -0.45202
 53 O     0.00000   -0.01767    3.51987
 54 O     0.00000   -0.06576   -2.99091
 55 Re   -0.00000    0.06834   -0.15927
 56 Re   -0.00000    0.01374   -0.43514
 57 O     3.44340    0.08562   -0.14109
 58 O    -3.44340    0.08562   -0.14109
 59 O     0.00000   -0.11210    2.64757
 60 O    -0.00000    0.01080   -0.06295
 61 Re   -0.00000    0.03982    0.21670
 62 Re    0.00000    0.00014    0.00684
 63 O     0.00470    0.00701   -0.02214
 64 O    -0.00470    0.00701   -0.02214
 65 O    -0.00000    0.23779   -0.12471
 66 O    -0.00000    0.01869   -0.03353
 67 Re   -0.00000    0.02194    0.12969
 68 Re    0.00000   -0.55808    0.49159
 69 O     0.39691    0.29770   -0.50273
 70 O    -0.39691    0.29770   -0.50273
 71 O     0.00000   -0.07211   -0.13109
 72 N     0.00000   -3.18146   -0.43385
 73 N     0.00000   -0.18370    1.63060
 74 O     0.00000   -0.25617    1.21847
 75 O    -0.00000    0.53849   -1.40650

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O O Re   O          
          ReOO    ReO  O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.603588   24.427129    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.043144   25.434143    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.876682   26.600803    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.750626   24.412723    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:22:41  -2.54   +inf  -609.192989    3      1      
iter:   2  21:24:59  -2.26  -2.37  -618.566293    3      1      
iter:   3  21:27:15  -2.63  -1.56  -609.082763    4      1      
iter:   4  21:29:31  -3.12  -2.53  -608.992242    3      1      
iter:   5  21:31:49  -3.77  -2.95  -608.981815    3      1      
iter:   6  21:34:07  -3.99  -3.51  -608.979235    2      1      
iter:   7  21:36:25  -4.07  -3.57  -608.978261    2      1      
iter:   8  21:38:43  -4.27  -3.67  -608.977829    2      1      
iter:   9  21:40:58  -4.79  -3.60  -608.978688    2      1      
iter:  10  21:43:16  -5.09  -3.52  -608.977499    2      1      
iter:  11  21:45:33  -5.40  -3.77  -608.977980    2      1      
iter:  12  21:47:50  -5.54  -3.78  -608.977551    2      1      
iter:  13  21:50:07  -5.48  -4.10  -608.977493    2      1      
iter:  14  21:52:24  -5.69  -4.17  -608.977523    2      1      
iter:  15  21:54:42  -6.06  -3.99  -608.977891    2      1      
iter:  16  21:56:59  -6.17  -3.80  -608.977407    2      1      
iter:  17  21:59:17  -6.29  -4.27  -608.977609    2      1      
iter:  18  22:01:35  -6.47  -4.29  -608.977479    2      1      
iter:  19  22:03:53  -6.69  -4.54  -608.977467    2      1      
iter:  20  22:06:10  -6.88  -4.65  -608.977482    2      1      
iter:  21  22:08:27  -7.17  -4.64  -608.977531    2      1      
iter:  22  22:10:45  -7.21  -4.32  -608.977437    2      1      
iter:  23  22:13:03  -7.41  -4.66  -608.977492    2      1      

Converged after 23 iterations.

Dipole moment: (-55.730263, -35.065204, -0.203780) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +584.279502
Potential:     -670.316503
External:        +0.000000
XC:            -549.236043
Entropy (-ST):   -1.709102
Local:          +27.150104
--------------------------
Free energy:   -609.832044
Extrapolated:  -608.977492

Fermi level: -5.35374

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.39624    0.13437
  0   310     -5.38492    0.12829
  0   311     -5.38468    0.12816
  0   312     -5.34972    0.10888

  1   309     -5.56471    0.39638
  1   310     -5.52452    0.37624
  1   311     -5.46842    0.33730
  1   312     -5.44387    0.31610



Forces in eV/Ang:
  0 O    -0.00000    0.00935    0.08361
  1 Re   -0.00000    0.07374   -2.92387
  2 Re    0.00000   -0.02698    1.93798
  3 O     3.38209    0.00157   -0.49116
  4 O    -3.38209    0.00157   -0.49116
  5 O     0.00000   -0.10496    3.46302
  6 O    -0.00000    0.11116   -3.00761
  7 Re    0.00000   -0.05176   -0.25292
  8 Re   -0.00000    0.32058   -0.97137
  9 O     3.43313   -0.06926   -0.15549
 10 O    -3.43313   -0.06926   -0.15549
 11 O    -0.00000    0.20161    2.71528
 12 O     0.00000   -0.00365    0.15879
 13 Re    0.00000   -0.13897    0.00766
 14 Re    0.00000    0.00899    0.02181
 15 O    -0.02937   -0.00809    0.00301
 16 O     0.02937   -0.00809    0.00301
 17 O     0.00000   -0.39385    0.24470
 18 O    -0.00000    0.02369   -0.00238
 19 Re   -0.00000    0.00583   -0.02718
 20 Re   -0.00000    0.67099   -1.25076
 21 O    -0.02527    0.23640    0.24936
 22 O     0.02527    0.23640    0.24936
 23 O     0.00000   -0.00200   -0.01179
 24 O    -0.00000    0.00646    0.11252
 25 Re    0.00000   -0.03042   -2.97620
 26 Re    0.00000   -0.00205    2.04335
 27 O     3.38877   -0.04248   -0.45099
 28 O    -3.38877   -0.04248   -0.45099
 29 O    -0.00000    0.05234    3.44819
 30 O     0.00000   -0.03231   -3.05808
 31 Re    0.00000   -0.03899   -0.21944
 32 Re    0.00000   -0.19798   -1.11218
 33 O     3.56632   -0.03788   -0.25930
 34 O    -3.56632   -0.03788   -0.25930
 35 O     0.00000   -0.05032    2.89862
 36 O     0.00000   -0.09308    0.17182
 37 Re    0.00000   -0.01146   -0.42431
 38 Re    0.00000   -0.02228    0.03115
 39 O    -0.00861   -0.01004   -0.00325
 40 O     0.00861   -0.01004   -0.00325
 41 O    -0.00000    0.20718    0.50891
 42 O     0.00000   -0.00434    0.00369
 43 Re    0.00000   -0.02225   -0.06968
 44 Re   -0.00000    2.20638    0.43775
 45 O     0.11048    0.06784   -0.43033
 46 O    -0.11048    0.06784   -0.43033
 47 O     0.00000   -0.08798    0.01413
 48 O     0.00000   -0.02616    0.10137
 49 Re    0.00000   -0.01002   -2.92846
 50 Re   -0.00000    0.02870    1.93078
 51 O     3.38212    0.04081   -0.45297
 52 O    -3.38212    0.04081   -0.45297
 53 O     0.00000   -0.01825    3.51942
 54 O     0.00000   -0.06590   -2.99225
 55 Re   -0.00000    0.06848   -0.15951
 56 Re   -0.00000    0.01510   -0.43637
 57 O     3.44417    0.08547   -0.14086
 58 O    -3.44417    0.08547   -0.14086
 59 O     0.00000   -0.11205    2.64795
 60 O    -0.00000    0.01072   -0.06247
 61 Re   -0.00000    0.04153    0.22148
 62 Re    0.00000    0.00002    0.00775
 63 O     0.00439    0.00726   -0.02201
 64 O    -0.00439    0.00726   -0.02201
 65 O    -0.00000    0.24063   -0.12600
 66 O    -0.00000    0.01996   -0.03361
 67 Re   -0.00000    0.02551    0.13504
 68 Re    0.00000   -0.60397    0.49783
 69 O     0.40958    0.30518   -0.51649
 70 O    -0.40958    0.30518   -0.51649
 71 O     0.00000   -0.07416   -0.13844
 72 N     0.00000   -3.41716   -0.28547
 73 N     0.00000   -0.16547    1.45566
 74 O     0.00000   -0.25461    1.24488
 75 O    -0.00000    0.59790   -1.35730

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O   Re   O          
          ReOO   OReO  O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.594709   24.427245    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.042316   25.436606    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.878580   26.602761    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.745400   24.414256    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:41:52  -3.48   +inf  -609.046483    2      1      
iter:   2  22:43:43  -3.05  -2.78  -610.906792    3      1      
iter:   3  22:45:33  -3.33  -1.89  -609.010821    3      1      
iter:   4  22:47:22  -4.11  -3.46  -609.009175    2      1      
iter:   5  22:49:11  -4.45  -3.83  -609.008335    2      1      
iter:   6  22:50:59  -4.63  -3.93  -609.007727    3      1      
iter:   7  22:52:47  -5.02  -3.64  -609.007761    2      1      
iter:   8  22:54:36  -4.89  -3.85  -609.012604    2      1      
iter:   9  22:56:26  -5.28  -3.20  -609.007689    2      1      
iter:  10  22:58:15  -5.84  -4.07  -609.007696    2      1      
iter:  11  23:00:05  -6.10  -4.22  -609.007721    2      1      
iter:  12  23:01:55  -6.39  -4.43  -609.007600    2      1      
iter:  13  23:03:44  -6.36  -4.24  -609.007777    2      1      
iter:  14  23:05:33  -6.41  -4.39  -609.007807    2      1      
iter:  15  23:07:20  -6.81  -4.11  -609.007686    2      1      
iter:  16  23:09:07  -6.99  -4.25  -609.007696    2      1      
iter:  17  23:10:59  -7.08  -4.78  -609.007692    2      1      
iter:  18  23:12:54  -7.23  -4.85  -609.007651    2      1      
iter:  19  23:14:49  -7.69  -4.85  -609.007705    2      1      

Converged after 19 iterations.

Dipole moment: (-55.730376, -35.067715, -0.198887) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +584.525605
Potential:     -670.533893
External:        +0.000000
XC:            -549.293830
Entropy (-ST):   -1.708827
Local:          +27.148827
--------------------------
Free energy:   -609.862119
Extrapolated:  -609.007705

Fermi level: -5.34909

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.39163    0.13440
  0   310     -5.38022    0.12827
  0   311     -5.37993    0.12811
  0   312     -5.34506    0.10887

  1   309     -5.56016    0.39642
  1   310     -5.51994    0.37629
  1   311     -5.46336    0.33697
  1   312     -5.43894    0.31585



Forces in eV/Ang:
  0 O    -0.00000    0.00937    0.08397
  1 Re   -0.00000    0.07409   -2.92331
  2 Re    0.00000   -0.02698    1.93860
  3 O     3.38195    0.00157   -0.49099
  4 O    -3.38195    0.00157   -0.49099
  5 O     0.00000   -0.10519    3.46311
  6 O    -0.00000    0.11113   -3.00721
  7 Re    0.00000   -0.05175   -0.25405
  8 Re   -0.00000    0.32141   -0.97149
  9 O     3.43251   -0.06930   -0.15644
 10 O    -3.43251   -0.06930   -0.15644
 11 O    -0.00000    0.20176    2.71532
 12 O     0.00000   -0.00513    0.15653
 13 Re    0.00000   -0.13883    0.00295
 14 Re    0.00000    0.00880    0.02130
 15 O    -0.02929   -0.00811    0.00168
 16 O     0.02929   -0.00811    0.00168
 17 O     0.00000   -0.39554    0.23650
 18 O    -0.00000    0.02276   -0.00256
 19 Re   -0.00000    0.00594   -0.02471
 20 Re   -0.00000    0.65321   -1.26604
 21 O    -0.02253    0.23689    0.25447
 22 O     0.02253    0.23689    0.25447
 23 O     0.00000   -0.00265   -0.00638
 24 O    -0.00000    0.00645    0.11277
 25 Re    0.00000   -0.03008   -2.97575
 26 Re    0.00000   -0.00202    2.04390
 27 O     3.38863   -0.04253   -0.45088
 28 O    -3.38863   -0.04253   -0.45088
 29 O    -0.00000    0.05213    3.44850
 30 O     0.00000   -0.03240   -3.05762
 31 Re    0.00000   -0.03907   -0.22040
 32 Re    0.00000   -0.19796   -1.11261
 33 O     3.56598   -0.03808   -0.26015
 34 O    -3.56598   -0.03808   -0.26015
 35 O     0.00000   -0.05018    2.89905
 36 O     0.00000   -0.09271    0.17132
 37 Re    0.00000   -0.01039   -0.41834
 38 Re    0.00000   -0.02193    0.02996
 39 O    -0.00869   -0.01010   -0.00470
 40 O     0.00869   -0.01010   -0.00470
 41 O    -0.00000    0.20367    0.50062
 42 O     0.00000   -0.00242    0.00343
 43 Re    0.00000   -0.02198   -0.06889
 44 Re   -0.00000    2.21490    0.45195
 45 O     0.10638    0.07362   -0.42069
 46 O    -0.10638    0.07362   -0.42069
 47 O     0.00000   -0.08794    0.01686
 48 O     0.00000   -0.02617    0.10183
 49 Re    0.00000   -0.01045   -2.92806
 50 Re   -0.00000    0.02871    1.93138
 51 O     3.38198    0.04083   -0.45284
 52 O    -3.38198    0.04083   -0.45284
 53 O     0.00000   -0.01812    3.51953
 54 O     0.00000   -0.06583   -2.99180
 55 Re   -0.00000    0.06841   -0.16045
 56 Re   -0.00000    0.01470   -0.43656
 57 O     3.44373    0.08554   -0.14170
 58 O    -3.44373    0.08554   -0.14170
 59 O     0.00000   -0.11202    2.64795
 60 O    -0.00000    0.01100   -0.06237
 61 Re   -0.00000    0.04080    0.21904
 62 Re    0.00000    0.00011    0.00696
 63 O     0.00442    0.00717   -0.02308
 64 O    -0.00442    0.00717   -0.02308
 65 O    -0.00000    0.23982   -0.12582
 66 O    -0.00000    0.01966   -0.03370
 67 Re   -0.00000    0.02417    0.13469
 68 Re    0.00000   -0.58826    0.50175
 69 O     0.40337    0.30291   -0.50858
 70 O    -0.40337    0.30291   -0.50858
 71 O     0.00000   -0.07252   -0.13350
 72 N     0.00000   -3.27101   -0.40558
 73 N     0.00000   -0.21044    1.58361
 74 O     0.00000   -0.26742    1.29274
 75 O    -0.00000    0.57520   -1.37736

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O   Re   O          
          ReOO   OReO  O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.586852   24.428827    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.041027   25.440332    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.880899   26.606317    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.738063   24.417840    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:39:56  -3.41   +inf  -609.035517    2      1      
iter:   2  23:41:56  -4.15  -3.53  -609.037188    2      1      
iter:   3  23:43:56  -4.48  -3.38  -609.042316    3      1      
iter:   4  23:45:56  -4.76  -3.03  -609.034799    2      1      
iter:   5  23:47:56  -4.90  -3.49  -609.034604    2      1      
iter:   6  23:49:54  -4.92  -3.70  -609.033870    2      1      
iter:   7  23:51:52  -5.14  -4.05  -609.033894    2      1      
iter:   8  23:53:50  -5.58  -4.14  -609.033925    2      1      
iter:   9  23:55:48  -6.10  -4.38  -609.033849    2      1      
iter:  10  23:57:48  -6.23  -3.97  -609.033953    2      1      
iter:  11  23:59:47  -6.30  -4.11  -609.034016    2      1      
iter:  12  00:01:46  -6.65  -4.23  -609.033878    2      1      
iter:  13  00:03:45  -6.85  -4.38  -609.033901    2      1      
iter:  14  00:05:44  -6.84  -4.59  -609.033912    2      1      
iter:  15  00:07:42  -6.82  -4.42  -609.033819    2      1      
iter:  16  00:09:40  -7.25  -4.23  -609.033865    2      1      
iter:  17  00:11:38  -7.41  -4.96  -609.033891    2      1      

Converged after 17 iterations.

Dipole moment: (-55.730414, -35.068743, -0.195911) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +584.603419
Potential:     -670.622094
External:        +0.000000
XC:            -549.310488
Entropy (-ST):   -1.708641
Local:          +27.149593
--------------------------
Free energy:   -609.888212
Extrapolated:  -609.033891

Fermi level: -5.34662

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.38916    0.13439
  0   310     -5.37788    0.12834
  0   311     -5.37729    0.12802
  0   312     -5.34268    0.10892

  1   309     -5.55750    0.39634
  1   310     -5.51735    0.37622
  1   311     -5.46054    0.33668
  1   312     -5.43617    0.31557



Forces in eV/Ang:
  0 O    -0.00000    0.00937    0.08417
  1 Re   -0.00000    0.07431   -2.92375
  2 Re    0.00000   -0.02690    1.93684
  3 O     3.38186    0.00155   -0.49092
  4 O    -3.38186    0.00155   -0.49092
  5 O     0.00000   -0.10578    3.46199
  6 O    -0.00000    0.11094   -3.00882
  7 Re    0.00000   -0.05165   -0.25343
  8 Re   -0.00000    0.32200   -0.97106
  9 O     3.43213   -0.06927   -0.15619
 10 O    -3.43213   -0.06927   -0.15619
 11 O    -0.00000    0.20211    2.71534
 12 O     0.00000   -0.00684    0.15395
 13 Re    0.00000   -0.13842   -0.00007
 14 Re    0.00000    0.00858    0.02136
 15 O    -0.02921   -0.00808    0.00211
 16 O     0.02921   -0.00808    0.00211
 17 O     0.00000   -0.39843    0.22975
 18 O    -0.00000    0.02279   -0.00257
 19 Re   -0.00000    0.00565   -0.02456
 20 Re   -0.00000    0.64747   -1.26686
 21 O    -0.02031    0.23748    0.25519
 22 O     0.02031    0.23748    0.25519
 23 O     0.00000   -0.00457   -0.00535
 24 O    -0.00000    0.00640    0.11286
 25 Re    0.00000   -0.02968   -2.97644
 26 Re    0.00000   -0.00199    2.04221
 27 O     3.38852   -0.04255   -0.45084
 28 O    -3.38852   -0.04255   -0.45084
 29 O    -0.00000    0.05208    3.44760
 30 O     0.00000   -0.03237   -3.05918
 31 Re    0.00000   -0.03931   -0.21976
 32 Re    0.00000   -0.19765   -1.11256
 33 O     3.56577   -0.03827   -0.25984
 34 O    -3.56577   -0.03827   -0.25984
 35 O     0.00000   -0.05008    2.89921
 36 O     0.00000   -0.09269    0.17079
 37 Re    0.00000   -0.00836   -0.41261
 38 Re    0.00000   -0.02183    0.02956
 39 O    -0.00854   -0.01015   -0.00428
 40 O     0.00854   -0.01015   -0.00428
 41 O    -0.00000    0.19861    0.49276
 42 O     0.00000   -0.00148    0.00314
 43 Re    0.00000   -0.02161   -0.07131
 44 Re   -0.00000    2.23249    0.47837
 45 O     0.10311    0.07796   -0.41150
 46 O    -0.10311    0.07796   -0.41150
 47 O     0.00000   -0.08660    0.01553
 48 O     0.00000   -0.02615    0.10205
 49 Re    0.00000   -0.01079   -2.92866
 50 Re   -0.00000    0.02867    1.92963
 51 O     3.38189    0.04084   -0.45278
 52 O    -3.38189    0.04084   -0.45278
 53 O     0.00000   -0.01799    3.51868
 54 O     0.00000   -0.06587   -2.99351
 55 Re   -0.00000    0.06847   -0.15979
 56 Re   -0.00000    0.01435   -0.43625
 57 O     3.44345    0.08554   -0.14131
 58 O    -3.44345    0.08554   -0.14131
 59 O     0.00000   -0.11208    2.64782
 60 O    -0.00000    0.01118   -0.06228
 61 Re   -0.00000    0.03966    0.21709
 62 Re    0.00000    0.00025    0.00672
 63 O     0.00452    0.00704   -0.02238
 64 O    -0.00452    0.00704   -0.02238
 65 O    -0.00000    0.23741   -0.12550
 66 O    -0.00000    0.01871   -0.03374
 67 Re   -0.00000    0.02334    0.13299
 68 Re    0.00000   -0.56818    0.49736
 69 O     0.39260    0.29571   -0.49644
 70 O    -0.39260    0.29571   -0.49644
 71 O     0.00000   -0.07089   -0.13190
 72 N     0.00000   -3.23477   -0.52490
 73 N     0.00000   -0.20028    1.61499
 74 O     0.00000   -0.28928    1.32580
 75 O    -0.00000    0.57797   -1.46238

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O   Re   O          
          ReOO   OReO  O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.590288   24.428235    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.041629   25.438643    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.880356   26.604885    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.738857   24.417789    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:36:54  -4.18   +inf  -609.028275    3      1      
iter:   2  00:38:56  -3.68  -2.99  -609.297721    3      1      
iter:   3  00:40:59  -3.85  -2.30  -609.061056    2      1      
iter:   4  00:43:01  -4.33  -2.75  -609.019074    3      1      
iter:   5  00:45:03  -4.99  -3.92  -609.018879    2      1      
iter:   6  00:47:06  -5.27  -4.38  -609.018773    2      1      
iter:   7  00:49:08  -5.53  -4.27  -609.018822    2      1      
iter:   8  00:51:10  -5.86  -4.54  -609.018798    2      1      
iter:   9  00:53:12  -6.38  -4.47  -609.018805    2      1      
iter:  10  00:55:13  -6.69  -4.76  -609.018816    2      1      
iter:  11  00:57:14  -6.87  -4.66  -609.018753    2      1      
iter:  12  00:59:13  -7.29  -4.49  -609.018795    2      1      
iter:  13  01:01:11  -7.46  -4.87  -609.018784    2      1      

Converged after 13 iterations.

Dipole moment: (-55.730435, -35.067239, -0.198831) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +584.579656
Potential:     -670.595504
External:        +0.000000
XC:            -549.299830
Entropy (-ST):   -1.708779
Local:          +27.151284
--------------------------
Free energy:   -609.873174
Extrapolated:  -609.018784

Fermi level: -5.34922

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.39164    0.13433
  0   310     -5.38049    0.12834
  0   311     -5.37979    0.12796
  0   312     -5.34532    0.10894

  1   309     -5.56010    0.39634
  1   310     -5.51997    0.37623
  1   311     -5.46324    0.33676
  1   312     -5.43884    0.31563



Forces in eV/Ang:
  0 O    -0.00000    0.00931    0.08380
  1 Re   -0.00000    0.07428   -2.92302
  2 Re    0.00000   -0.02689    1.93806
  3 O     3.38147    0.00156   -0.49039
  4 O    -3.38147    0.00156   -0.49039
  5 O     0.00000   -0.10551    3.46349
  6 O    -0.00000    0.11091   -3.00818
  7 Re    0.00000   -0.05168   -0.25412
  8 Re   -0.00000    0.32166   -0.97097
  9 O     3.43220   -0.06929   -0.15618
 10 O    -3.43220   -0.06929   -0.15618
 11 O    -0.00000    0.20202    2.71422
 12 O     0.00000   -0.00639    0.15383
 13 Re    0.00000   -0.13833    0.00195
 14 Re    0.00000    0.00863    0.02144
 15 O    -0.02926   -0.00801    0.00216
 16 O     0.02926   -0.00801    0.00216
 17 O     0.00000   -0.39829    0.23171
 18 O    -0.00000    0.02315   -0.00239
 19 Re   -0.00000    0.00557   -0.02599
 20 Re   -0.00000    0.65215   -1.26112
 21 O    -0.02031    0.23758    0.25298
 22 O     0.02031    0.23758    0.25298
 23 O     0.00000   -0.00423   -0.00663
 24 O    -0.00000    0.00643    0.11260
 25 Re    0.00000   -0.02986   -2.97569
 26 Re    0.00000   -0.00201    2.04337
 27 O     3.38815   -0.04254   -0.45032
 28 O    -3.38815   -0.04254   -0.45032
 29 O    -0.00000    0.05210    3.44886
 30 O     0.00000   -0.03236   -3.05862
 31 Re    0.00000   -0.03926   -0.22035
 32 Re    0.00000   -0.19768   -1.11226
 33 O     3.56574   -0.03818   -0.25981
 34 O    -3.56574   -0.03818   -0.25981
 35 O     0.00000   -0.05014    2.89805
 36 O     0.00000   -0.09266    0.17013
 37 Re    0.00000   -0.00865   -0.41401
 38 Re    0.00000   -0.02191    0.02983
 39 O    -0.00851   -0.01019   -0.00418
 40 O     0.00851   -0.01019   -0.00418
 41 O    -0.00000    0.19979    0.49563
 42 O     0.00000   -0.00228    0.00324
 43 Re    0.00000   -0.02071   -0.07274
 44 Re   -0.00000    2.22253    0.46878
 45 O     0.10577    0.07534   -0.41642
 46 O    -0.10577    0.07534   -0.41642
 47 O     0.00000   -0.08666    0.01418
 48 O     0.00000   -0.02611    0.10165
 49 Re    0.00000   -0.01065   -2.92792
 50 Re   -0.00000    0.02867    1.93089
 51 O     3.38152    0.04083   -0.45226
 52 O    -3.38152    0.04083   -0.45226
 53 O     0.00000   -0.01819    3.52017
 54 O     0.00000   -0.06583   -2.99292
 55 Re   -0.00000    0.06848   -0.16045
 56 Re   -0.00000    0.01464   -0.43599
 57 O     3.44344    0.08553   -0.14130
 58 O    -3.44344    0.08553   -0.14130
 59 O     0.00000   -0.11205    2.64679
 60 O    -0.00000    0.01099   -0.06294
 61 Re   -0.00000    0.03999    0.21756
 62 Re    0.00000    0.00025    0.00682
 63 O     0.00461    0.00706   -0.02246
 64 O    -0.00461    0.00706   -0.02246
 65 O    -0.00000    0.23751   -0.12573
 66 O    -0.00000    0.01878   -0.03355
 67 Re   -0.00000    0.02343    0.13181
 68 Re    0.00000   -0.57124    0.49345
 69 O     0.39425    0.29488   -0.49870
 70 O    -0.39425    0.29488   -0.49870
 71 O     0.00000   -0.07138   -0.13352
 72 N     0.00000   -3.30005   -0.47872
 73 N     0.00000   -0.22435    1.61922
 74 O     0.00000   -0.27987    1.30335
 75 O    -0.00000    0.59747   -1.44477

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O O Re   O          
          ReOO    ReO  O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.595418   24.428048    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.041574   25.436271    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.878713   26.602356    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.739702   24.418740    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:39:21  -3.85   +inf  -608.997899    2      1      
iter:   2  01:41:23  -3.92  -3.16  -609.137311    3      1      
iter:   3  01:43:24  -4.14  -2.44  -609.004047    2      1      
iter:   4  01:45:25  -4.57  -3.12  -608.994727    3      1      
iter:   5  01:47:25  -5.07  -3.53  -608.994356    2      1      
iter:   6  01:49:24  -5.29  -4.12  -608.994403    2      1      
iter:   7  01:51:22  -5.48  -4.22  -608.994379    2      1      
iter:   8  01:53:19  -5.79  -4.25  -608.994307    2      1      
iter:   9  01:55:17  -6.33  -4.36  -608.994375    2      1      
iter:  10  01:57:17  -6.59  -4.20  -608.994294    2      1      
iter:  11  01:59:16  -6.91  -4.64  -608.994280    2      1      
iter:  12  02:01:15  -7.04  -4.85  -608.994298    2      1      
iter:  13  02:03:14  -7.11  -4.93  -608.994247    2      1      
iter:  14  02:05:12  -7.41  -4.55  -608.994314    2      1      

Converged after 14 iterations.

Dipole moment: (-55.730456, -35.065912, -0.203476) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +584.486607
Potential:     -670.498392
External:        +0.000000
XC:            -549.280575
Entropy (-ST):   -1.708946
Local:          +27.152519
--------------------------
Free energy:   -609.848786
Extrapolated:  -608.994314

Fermi level: -5.35313

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.39579    0.13446
  0   310     -5.38403    0.12814
  0   311     -5.38396    0.12810
  0   312     -5.34872    0.10866

  1   309     -5.56437    0.39649
  1   310     -5.52415    0.37638
  1   311     -5.46704    0.33667
  1   312     -5.44286    0.31573



Forces in eV/Ang:
  0 O    -0.00000    0.00930    0.08326
  1 Re   -0.00000    0.07450   -2.92201
  2 Re    0.00000   -0.02691    1.93976
  3 O     3.38201    0.00155   -0.49000
  4 O    -3.38201    0.00155   -0.49000
  5 O     0.00000   -0.10533    3.46448
  6 O    -0.00000    0.11108   -3.00597
  7 Re    0.00000   -0.05165   -0.25250
  8 Re   -0.00000    0.32135   -0.97000
  9 O     3.43247   -0.06929   -0.15560
 10 O    -3.43247   -0.06929   -0.15560
 11 O    -0.00000    0.20188    2.71550
 12 O     0.00000   -0.00556    0.15614
 13 Re    0.00000   -0.13816    0.00471
 14 Re    0.00000    0.00904    0.02201
 15 O    -0.02936   -0.00803    0.00275
 16 O     0.02936   -0.00803    0.00275
 17 O     0.00000   -0.39710    0.23833
 18 O    -0.00000    0.02286   -0.00154
 19 Re   -0.00000    0.00496   -0.02545
 20 Re   -0.00000    0.65780   -1.25989
 21 O    -0.02150    0.23764    0.25278
 22 O     0.02150    0.23764    0.25278
 23 O     0.00000   -0.00346   -0.00905
 24 O    -0.00000    0.00648    0.11218
 25 Re    0.00000   -0.03016   -2.97451
 26 Re    0.00000   -0.00206    2.04511
 27 O     3.38870   -0.04253   -0.44991
 28 O    -3.38870   -0.04253   -0.44991
 29 O    -0.00000    0.05223    3.44970
 30 O     0.00000   -0.03231   -3.05646
 31 Re    0.00000   -0.03920   -0.21879
 32 Re    0.00000   -0.19795   -1.11138
 33 O     3.56577   -0.03806   -0.25923
 34 O    -3.56577   -0.03806   -0.25923
 35 O     0.00000   -0.05023    2.89929
 36 O     0.00000   -0.09276    0.17179
 37 Re    0.00000   -0.00837   -0.41615
 38 Re    0.00000   -0.02201    0.03103
 39 O    -0.00865   -0.01023   -0.00393
 40 O     0.00865   -0.01023   -0.00393
 41 O    -0.00000    0.20154    0.50057
 42 O     0.00000   -0.00296    0.00290
 43 Re    0.00000   -0.02036   -0.06912
 44 Re   -0.00000    2.22609    0.48134
 45 O     0.10902    0.07180   -0.42156
 46 O    -0.10902    0.07180   -0.42156
 47 O     0.00000   -0.08758    0.01362
 48 O     0.00000   -0.02613    0.10122
 49 Re    0.00000   -0.01066   -2.92682
 50 Re   -0.00000    0.02872    1.93265
 51 O     3.38208    0.04084   -0.45185
 52 O    -3.38208    0.04084   -0.45185
 53 O     0.00000   -0.01832    3.52078
 54 O     0.00000   -0.06599   -2.99082
 55 Re   -0.00000    0.06845   -0.15908
 56 Re   -0.00000    0.01503   -0.43537
 57 O     3.44352    0.08548   -0.14073
 58 O    -3.44352    0.08548   -0.14073
 59 O     0.00000   -0.11195    2.64798
 60 O    -0.00000    0.01115   -0.06220
 61 Re   -0.00000    0.03951    0.21857
 62 Re    0.00000   -0.00012    0.00783
 63 O     0.00454    0.00716   -0.02221
 64 O    -0.00454    0.00716   -0.02221
 65 O    -0.00000    0.23930   -0.12364
 66 O    -0.00000    0.01956   -0.03313
 67 Re   -0.00000    0.02409    0.13446
 68 Re    0.00000   -0.58114    0.49536
 69 O     0.39283    0.29357   -0.49696
 70 O    -0.39283    0.29357   -0.49696
 71 O     0.00000   -0.07144   -0.13567
 72 N     0.00000   -3.30567   -0.43034
 73 N     0.00000   -0.22674    1.60069
 74 O     0.00000   -0.27902    1.31301
 75 O    -0.00000    0.61691   -1.45780

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O O Re   O          
          ReOO    ReO  O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.625276   24.428869    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.041443   25.423771    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.871635   26.589550    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.747522   24.422831    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:41:09  -2.35   +inf  -609.592267    3      1      
iter:   2  02:43:12  -1.74  -2.09  -639.065469    35     1      
iter:   3  02:45:14  -2.17  -1.33  -609.335253    35     1      
iter:   4  02:47:15  -2.60  -2.25  -608.914189    3      1      
iter:   5  02:49:15  -3.24  -2.63  -608.868581    3      1      
iter:   6  02:51:16  -3.62  -3.19  -608.863066    2      1      
iter:   7  02:53:15  -3.82  -3.42  -608.860091    2      1      
iter:   8  02:55:13  -3.94  -3.54  -608.858874    2      1      
iter:   9  02:57:11  -4.31  -3.64  -608.862549    2      1      
iter:  10  02:59:09  -4.62  -3.23  -608.858710    3      1      
iter:  11  03:01:08  -4.92  -3.55  -608.859222    3      1      
iter:  12  03:03:07  -5.24  -3.67  -608.858945    2      1      
iter:  13  03:05:07  -5.28  -3.72  -608.858622    2      1      
iter:  14  03:07:06  -5.23  -3.96  -608.858532    2      1      
iter:  15  03:09:04  -5.61  -3.97  -608.858613    2      1      
iter:  16  03:11:03  -5.73  -4.01  -608.858437    2      1      
iter:  17  03:13:01  -5.85  -3.85  -608.858784    2      1      
iter:  18  03:14:59  -6.04  -3.96  -608.858496    2      1      
iter:  19  03:16:56  -6.24  -4.30  -608.858461    2      1      
iter:  20  03:18:55  -6.50  -4.54  -608.858477    2      1      
iter:  21  03:20:53  -6.78  -4.47  -608.858491    2      1      
iter:  22  03:22:51  -6.92  -4.57  -608.858441    2      1      
iter:  23  03:24:49  -7.09  -4.45  -608.858526    2      1      
iter:  24  03:26:47  -7.17  -4.57  -608.858465    2      1      
iter:  25  03:28:46  -7.17  -4.81  -608.858460    2      1      
iter:  26  03:30:39  -7.34  -4.75  -608.858482    2      1      
iter:  27  03:32:29  -7.60  -4.74  -608.858483    2      1      

Converged after 27 iterations.

Dipole moment: (-55.730491, -35.059019, -0.225762) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +583.822815
Potential:     -669.826516
External:        +0.000000
XC:            -549.146557
Entropy (-ST):   -1.710222
Local:          +27.146887
--------------------------
Free energy:   -609.713594
Extrapolated:  -608.858483

Fermi level: -5.37441

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.41695    0.13439
  0   310     -5.40532    0.12815
  0   311     -5.40510    0.12803
  0   312     -5.36973    0.10851

  1   309     -5.58558    0.39646
  1   310     -5.54531    0.37631
  1   311     -5.48895    0.33719
  1   312     -5.46480    0.31633



Forces in eV/Ang:
  0 O    -0.00000    0.00930    0.08310
  1 Re   -0.00000    0.07402   -2.92326
  2 Re    0.00000   -0.02680    1.93745
  3 O     3.38248    0.00151   -0.49102
  4 O    -3.38248    0.00151   -0.49102
  5 O     0.00000   -0.10400    3.46533
  6 O    -0.00000    0.11113   -3.00597
  7 Re    0.00000   -0.05161   -0.25204
  8 Re   -0.00000    0.31834   -0.97058
  9 O     3.43342   -0.06944   -0.15525
 10 O    -3.43342   -0.06944   -0.15525
 11 O    -0.00000    0.20142    2.71629
 12 O     0.00000   -0.00168    0.16233
 13 Re    0.00000   -0.13900    0.01465
 14 Re    0.00000    0.00935    0.01768
 15 O    -0.02938   -0.00788    0.00217
 16 O     0.02938   -0.00788    0.00217
 17 O     0.00000   -0.39289    0.26571
 18 O    -0.00000    0.02299   -0.00216
 19 Re    0.00000    0.00297   -0.01810
 20 Re   -0.00000    0.70309   -1.26225
 21 O    -0.02618    0.23513    0.25178
 22 O     0.02618    0.23513    0.25178
 23 O     0.00000   -0.00194   -0.01801
 24 O    -0.00000    0.00662    0.11263
 25 Re    0.00000   -0.03152   -2.97538
 26 Re    0.00000   -0.00233    2.04269
 27 O     3.38922   -0.04242   -0.45090
 28 O    -3.38922   -0.04242   -0.45090
 29 O    -0.00000    0.05245    3.44978
 30 O     0.00000   -0.03201   -3.05673
 31 Re    0.00000   -0.03908   -0.21858
 32 Re    0.00000   -0.19767   -1.11194
 33 O     3.56557   -0.03751   -0.25916
 34 O    -3.56557   -0.03751   -0.25916
 35 O     0.00000   -0.05059    2.89865
 36 O     0.00000   -0.09449    0.17523
 37 Re    0.00000   -0.00801   -0.43970
 38 Re    0.00000   -0.02211    0.03216
 39 O    -0.00894   -0.01040   -0.00492
 40 O     0.00894   -0.01040   -0.00492
 41 O    -0.00000    0.21216    0.52672
 42 O     0.00000   -0.00548    0.00138
 43 Re    0.00000   -0.01572   -0.06320
 44 Re   -0.00000    2.23073    0.52333
 45 O     0.12809    0.05139   -0.44533
 46 O    -0.12809    0.05139   -0.44533
 47 O     0.00000   -0.09005    0.01207
 48 O     0.00000   -0.02617    0.10110
 49 Re    0.00000   -0.00931   -2.92766
 50 Re   -0.00000    0.02877    1.93043
 51 O     3.38261    0.04084   -0.45285
 52 O    -3.38261    0.04084   -0.45285
 53 O     0.00000   -0.01919    3.52164
 54 O     0.00000   -0.06620   -2.99115
 55 Re   -0.00000    0.06873   -0.15933
 56 Re   -0.00000    0.01700   -0.43628
 57 O     3.44364    0.08538   -0.14056
 58 O    -3.44364    0.08538   -0.14056
 59 O     0.00000   -0.11191    2.64767
 60 O    -0.00000    0.01067   -0.06160
 61 Re   -0.00000    0.04012    0.22052
 62 Re    0.00000   -0.00052    0.00747
 63 O     0.00443    0.00768   -0.02358
 64 O    -0.00443    0.00768   -0.02358
 65 O    -0.00000    0.24178   -0.12641
 66 O    -0.00000    0.01955   -0.03461
 67 Re   -0.00000    0.02747    0.14250
 68 Re    0.00000   -0.62519    0.50774
 69 O     0.39499    0.29301   -0.49998
 70 O    -0.39499    0.29301   -0.49998
 71 O     0.00000   -0.07169   -0.14342
 72 N     0.00000   -3.42834   -0.31824
 73 N     0.00000   -0.06074    1.49322
 74 O     0.00000   -0.35196    1.31297
 75 O    -0.00000    0.67771   -1.50863

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O O Re   O          
          ReOO    ReO  O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.645951   24.431260    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.044909   25.414764    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.865552   26.580806    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.754461   24.425180    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:59:30  -2.69   +inf  -608.912945    3      1      
iter:   2  04:01:29  -2.38  -2.43  -616.284821    4      1      
iter:   3  04:03:27  -2.74  -1.61  -608.801626    3      1      
iter:   4  04:05:25  -3.28  -2.80  -608.774894    3      1      
iter:   5  04:07:23  -3.92  -2.98  -608.766718    3      1      
iter:   6  04:09:22  -4.21  -3.62  -608.765876    2      1      
iter:   7  04:11:22  -4.44  -3.68  -608.765549    2      1      
iter:   8  04:13:22  -4.64  -3.88  -608.765407    2      1      
iter:   9  04:15:20  -5.03  -3.76  -608.766155    2      1      
iter:  10  04:17:18  -5.27  -3.57  -608.765182    2      1      
iter:  11  04:19:16  -5.48  -3.75  -608.765518    2      1      
iter:  12  04:21:14  -5.71  -3.90  -608.765175    2      1      
iter:  13  04:23:12  -5.75  -4.22  -608.765143    2      1      
iter:  14  04:25:10  -5.98  -4.28  -608.765192    2      1      
iter:  15  04:27:09  -6.31  -4.08  -608.765306    2      1      
iter:  16  04:29:07  -6.47  -4.04  -608.765112    2      1      
iter:  17  04:31:05  -6.56  -4.35  -608.765283    2      1      
iter:  18  04:33:04  -6.71  -4.39  -608.765194    2      1      
iter:  19  04:35:03  -6.83  -4.67  -608.765188    2      1      
iter:  20  04:37:01  -7.02  -4.69  -608.765208    2      1      
iter:  21  04:39:00  -7.30  -4.73  -608.765226    2      1      
iter:  22  04:40:53  -7.38  -4.49  -608.765172    2      1      
iter:  23  04:42:44  -7.60  -4.70  -608.765216    2      1      

Converged after 23 iterations.

Dipole moment: (-55.730576, -35.055001, -0.240274) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +583.598804
Potential:     -669.545825
External:        +0.000000
XC:            -549.109757
Entropy (-ST):   -1.710891
Local:          +27.147007
--------------------------
Free energy:   -609.620661
Extrapolated:  -608.765216

Fermi level: -5.38801

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.43061    0.13442
  0   310     -5.41918    0.12829
  0   311     -5.41871    0.12803
  0   312     -5.38318    0.10843

  1   309     -5.59900    0.39638
  1   310     -5.55889    0.37630
  1   311     -5.50293    0.33749
  1   312     -5.47866    0.31657



Forces in eV/Ang:
  0 O    -0.00000    0.00934    0.08429
  1 Re   -0.00000    0.07373   -2.92491
  2 Re    0.00000   -0.02675    1.93843
  3 O     3.38187    0.00150   -0.49131
  4 O    -3.38187    0.00150   -0.49131
  5 O     0.00000   -0.10300    3.46378
  6 O    -0.00000    0.11105   -3.00766
  7 Re    0.00000   -0.05152   -0.25277
  8 Re   -0.00000    0.31568   -0.97284
  9 O     3.43408   -0.06935   -0.15504
 10 O    -3.43408   -0.06935   -0.15504
 11 O    -0.00000    0.20116    2.71700
 12 O     0.00000    0.00271    0.16905
 13 Re    0.00000   -0.13836    0.02588
 14 Re    0.00000    0.00893    0.01692
 15 O    -0.02934   -0.00752    0.00363
 16 O     0.02934   -0.00752    0.00363
 17 O     0.00000   -0.39498    0.28631
 18 O    -0.00000    0.02223   -0.00213
 19 Re    0.00000    0.00047   -0.01566
 20 Re   -0.00000    0.73266   -1.27508
 21 O    -0.02769    0.23347    0.24948
 22 O     0.02769    0.23347    0.24948
 23 O     0.00000   -0.00090   -0.02279
 24 O    -0.00000    0.00676    0.11414
 25 Re    0.00000   -0.03252   -2.97665
 26 Re    0.00000   -0.00255    2.04376
 27 O     3.38864   -0.04238   -0.45110
 28 O    -3.38864   -0.04238   -0.45110
 29 O    -0.00000    0.05256    3.44763
 30 O     0.00000   -0.03182   -3.05849
 31 Re    0.00000   -0.03890   -0.21942
 32 Re    0.00000   -0.19760   -1.11335
 33 O     3.56536   -0.03714   -0.25903
 34 O    -3.56536   -0.03714   -0.25903
 35 O     0.00000   -0.05095    2.89827
 36 O     0.00000   -0.09589    0.17890
 37 Re    0.00000   -0.00729   -0.45820
 38 Re    0.00000   -0.02205    0.03487
 39 O    -0.00927   -0.01044   -0.00380
 40 O     0.00927   -0.01044   -0.00380
 41 O    -0.00000    0.22111    0.54554
 42 O     0.00000   -0.00816    0.00049
 43 Re    0.00000   -0.01274   -0.06072
 44 Re   -0.00000    2.22453    0.55622
 45 O     0.13769    0.03362   -0.45238
 46 O    -0.13769    0.03362   -0.45238
 47 O     0.00000   -0.09145    0.01069
 48 O     0.00000   -0.02619    0.10218
 49 Re    0.00000   -0.00838   -2.92899
 50 Re   -0.00000    0.02886    1.93163
 51 O     3.38207    0.04087   -0.45306
 52 O    -3.38207    0.04087   -0.45306
 53 O     0.00000   -0.01979    3.52001
 54 O     0.00000   -0.06648   -2.99321
 55 Re   -0.00000    0.06891   -0.16058
 56 Re   -0.00000    0.01831   -0.43756
 57 O     3.44381    0.08518   -0.14054
 58 O    -3.44381    0.08518   -0.14054
 59 O     0.00000   -0.11175    2.64741
 60 O    -0.00000    0.00986   -0.06195
 61 Re   -0.00000    0.04116    0.22428
 62 Re    0.00000   -0.00031    0.00919
 63 O     0.00404    0.00770   -0.02303
 64 O    -0.00404    0.00770   -0.02303
 65 O    -0.00000    0.24362   -0.12486
 66 O    -0.00000    0.02074   -0.03372
 67 Re   -0.00000    0.03009    0.14652
 68 Re    0.00000   -0.65615    0.51070
 69 O     0.39597    0.29082   -0.50200
 70 O    -0.39597    0.29082   -0.50200
 71 O     0.00000   -0.07121   -0.15013
 72 N     0.00000   -3.39511   -0.59947
 73 N     0.00000   -0.11634    1.69581
 74 O     0.00000   -0.38618    1.22292
 75 O    -0.00000    0.71708   -1.56180

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O O Re   O          
          ReOO    ReO  O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.676735   24.433036    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.045868   25.401493    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.857399   26.567821    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.764395   24.428894    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:17:39  -2.32   +inf  -609.021122    3      1      
iter:   2  05:19:39  -2.03  -2.24  -624.152275    36     1      
iter:   3  05:21:38  -2.39  -1.47  -608.927043    4      1      
iter:   4  05:23:36  -2.82  -2.28  -608.657351    3      1      
iter:   5  05:25:34  -3.47  -2.78  -608.632665    3      1      
iter:   6  05:27:33  -3.80  -3.34  -608.629062    2      1      
iter:   7  05:29:31  -3.89  -3.49  -608.627358    2      1      
iter:   8  05:31:31  -4.09  -3.61  -608.626676    2      1      
iter:   9  05:33:31  -4.47  -3.61  -608.629002    2      1      
iter:  10  05:35:30  -4.85  -3.31  -608.626418    2      1      
iter:  11  05:37:28  -5.18  -3.77  -608.627113    2      1      
iter:  12  05:39:26  -5.29  -3.62  -608.626293    2      1      
iter:  13  05:41:25  -5.39  -3.84  -608.626290    2      1      
iter:  14  05:43:23  -5.47  -3.89  -608.626226    2      1      
iter:  15  05:45:22  -5.77  -3.99  -608.626835    2      1      
iter:  16  05:47:22  -5.83  -3.68  -608.626186    2      1      
iter:  17  05:49:38  -6.12  -4.03  -608.626385    2      1      
iter:  18  05:51:55  -6.42  -4.14  -608.626187    2      1      
iter:  19  05:54:13  -6.63  -4.44  -608.626216    2      1      
iter:  20  05:56:31  -6.72  -4.44  -608.626229    2      1      
iter:  21  05:58:49  -6.86  -4.61  -608.626249    2      1      
iter:  22  06:01:08  -7.01  -4.44  -608.626204    2      1      
iter:  23  06:03:25  -7.19  -4.37  -608.626273    2      1      
iter:  24  06:05:43  -7.19  -4.56  -608.626196    2      1      
iter:  25  06:08:01  -7.32  -4.74  -608.626220    2      1      
iter:  26  06:10:19  -7.43  -4.67  -608.626232    2      1      

Converged after 26 iterations.

Dipole moment: (-55.730716, -35.047253, -0.263521) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +582.816606
Potential:     -668.789023
External:        +0.000000
XC:            -548.947749
Entropy (-ST):   -1.712108
Local:          +27.149989
--------------------------
Free energy:   -609.482286
Extrapolated:  -608.626232

Fermi level: -5.41016

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.45266    0.13437
  0   310     -5.44154    0.12840
  0   311     -5.44070    0.12794
  0   312     -5.40528    0.10840

  1   309     -5.62100    0.39632
  1   310     -5.58102    0.37629
  1   311     -5.52545    0.33779
  1   312     -5.50115    0.31688



Forces in eV/Ang:
  0 O    -0.00000    0.00928    0.08427
  1 Re   -0.00000    0.07363   -2.92594
  2 Re    0.00000   -0.02664    1.93676
  3 O     3.38148    0.00149   -0.49186
  4 O    -3.38148    0.00149   -0.49186
  5 O     0.00000   -0.10147    3.46488
  6 O    -0.00000    0.11100   -3.00899
  7 Re    0.00000   -0.05127   -0.25299
  8 Re   -0.00000    0.31202   -0.97459
  9 O     3.43492   -0.06936   -0.15499
 10 O    -3.43492   -0.06936   -0.15499
 11 O    -0.00000    0.20070    2.71803
 12 O    -0.00000    0.00908    0.17730
 13 Re    0.00000   -0.13796    0.03658
 14 Re    0.00000    0.00905    0.01229
 15 O    -0.02883   -0.00718    0.00307
 16 O     0.02883   -0.00718    0.00307
 17 O     0.00000   -0.39473    0.31651
 18 O    -0.00000    0.02135   -0.00351
 19 Re    0.00000   -0.00273   -0.00659
 20 Re   -0.00000    0.76883   -1.29101
 21 O    -0.03026    0.23016    0.24894
 22 O     0.03026    0.23016    0.24894
 23 O     0.00000    0.00110   -0.03190
 24 O    -0.00000    0.00706    0.11458
 25 Re    0.00000   -0.03376   -2.97714
 26 Re    0.00000   -0.00286    2.04200
 27 O     3.38835   -0.04229   -0.45163
 28 O    -3.38835   -0.04229   -0.45163
 29 O    -0.00000    0.05273    3.44819
 30 O     0.00000   -0.03149   -3.06008
 31 Re    0.00000   -0.03887   -0.21963
 32 Re    0.00000   -0.19742   -1.11421
 33 O     3.56523   -0.03664   -0.25931
 34 O    -3.56523   -0.03664   -0.25931
 35 O     0.00000   -0.05136    2.89745
 36 O     0.00000   -0.09793    0.18287
 37 Re    0.00000   -0.00699   -0.48400
 38 Re    0.00000   -0.02202    0.03636
 39 O    -0.01009   -0.01085   -0.00500
 40 O     0.01009   -0.01085   -0.00500
 41 O    -0.00000    0.23486    0.57562
 42 O     0.00000   -0.01081   -0.00113
 43 Re    0.00000   -0.00767   -0.05383
 44 Re   -0.00000    2.17645    0.58610
 45 O     0.15953    0.00953   -0.47555
 46 O    -0.15953    0.00953   -0.47555
 47 O     0.00000   -0.09254    0.01062
 48 O     0.00000   -0.02621    0.10231
 49 Re    0.00000   -0.00758   -2.92957
 50 Re   -0.00000    0.02892    1.93021
 51 O     3.38177    0.04087   -0.45357
 52 O    -3.38177    0.04087   -0.45357
 53 O     0.00000   -0.02060    3.52100
 54 O     0.00000   -0.06688   -2.99502
 55 Re   -0.00000    0.06927   -0.16155
 56 Re   -0.00000    0.02022   -0.43815
 57 O     3.44393    0.08505   -0.14080
 58 O    -3.44393    0.08505   -0.14080
 59 O     0.00000   -0.11160    2.64672
 60 O    -0.00000    0.00848   -0.06172
 61 Re   -0.00000    0.04318    0.22643
 62 Re    0.00000   -0.00058    0.00916
 63 O     0.00369    0.00825   -0.02471
 64 O    -0.00369    0.00825   -0.02471
 65 O    -0.00000    0.24635   -0.12597
 66 O    -0.00000    0.02109   -0.03501
 67 Re   -0.00000    0.03307    0.15529
 68 Re    0.00000   -0.69725    0.52612
 69 O     0.39638    0.29148   -0.50517
 70 O    -0.39638    0.29148   -0.50517
 71 O     0.00000   -0.07124   -0.15812
 72 N     0.00000   -3.39884   -0.42796
 73 N     0.00000   -0.10858    1.67896
 74 O     0.00000   -0.37891    1.22014
 75 O    -0.00000    0.80134   -1.58527

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O O Re   O          
          ReOO    ReO  O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.665344   24.446259    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.058755   25.409794    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.863267   26.575782    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.764553   24.429521    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:29:04  -2.52   +inf  -609.332396    4      1      
iter:   2  06:31:26  -1.84  -2.15  -632.406805    4      1      
iter:   3  06:33:45  -2.25  -1.39  -608.729183    3      1      
iter:   4  06:36:03  -3.01  -2.69  -608.693687    3      1      
iter:   5  06:38:20  -3.20  -3.06  -608.700321    3      1      
iter:   6  06:40:37  -3.50  -2.76  -608.673920    3      1      
iter:   7  06:42:56  -3.68  -3.32  -608.672667    3      1      
iter:   8  06:45:14  -3.78  -3.09  -608.681605    2      1      
iter:   9  06:47:32  -4.10  -2.94  -608.668118    3      1      
iter:  10  06:49:49  -4.50  -3.41  -608.667830    2      1      
iter:  11  06:52:05  -4.91  -3.48  -608.667143    2      1      
iter:  12  06:54:23  -5.05  -3.54  -608.667041    2      1      
iter:  13  06:56:41  -4.89  -3.75  -608.666718    2      1      
iter:  14  06:58:58  -4.85  -3.80  -608.667352    2      1      
iter:  15  07:01:15  -5.60  -3.60  -608.666690    2      1      
iter:  16  07:03:33  -5.60  -3.70  -608.666632    2      1      
iter:  17  07:05:51  -5.61  -4.09  -608.666353    2      1      
iter:  18  07:08:10  -5.85  -3.98  -608.666601    2      1      
iter:  19  07:10:28  -6.32  -4.12  -608.666504    2      1      
iter:  20  07:12:47  -6.52  -4.51  -608.666528    2      1      
iter:  21  07:15:05  -6.75  -4.29  -608.666463    2      1      
iter:  22  07:17:23  -6.84  -4.43  -608.666532    2      1      
iter:  23  07:19:41  -6.95  -4.55  -608.666460    2      1      
iter:  24  07:21:58  -7.11  -4.59  -608.666526    2      1      
iter:  25  07:24:16  -7.31  -4.52  -608.666490    2      1      
iter:  26  07:26:36  -7.40  -4.76  -608.666488    2      1      

Converged after 26 iterations.

Dipole moment: (-55.730784, -35.056882, -0.251181) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +584.518125
Potential:     -670.163911
External:        +0.000000
XC:            -549.315970
Entropy (-ST):   -1.711572
Local:          +27.151053
--------------------------
Free energy:   -609.522274
Extrapolated:  -608.666488

Fermi level: -5.39795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.44038    0.13433
  0   310     -5.42922    0.12834
  0   311     -5.42837    0.12788
  0   312     -5.39299    0.10835

  1   309     -5.60907    0.39644
  1   310     -5.56893    0.37636
  1   311     -5.51236    0.33708
  1   312     -5.48793    0.31596



Forces in eV/Ang:
  0 O    -0.00000    0.00954    0.08480
  1 Re   -0.00000    0.07267   -2.92323
  2 Re    0.00000   -0.02663    1.94069
  3 O     3.38161    0.00150   -0.49046
  4 O    -3.38161    0.00150   -0.49046
  5 O     0.00000   -0.10150    3.46379
  6 O    -0.00000    0.11085   -3.00624
  7 Re    0.00000   -0.05110   -0.25227
  8 Re   -0.00000    0.31158   -0.97514
  9 O     3.43361   -0.06904   -0.15495
 10 O    -3.43361   -0.06904   -0.15495
 11 O    -0.00000    0.20112    2.71767
 12 O    -0.00000    0.00987    0.17857
 13 Re    0.00000   -0.13631    0.03952
 14 Re    0.00000    0.00835    0.01356
 15 O    -0.02859   -0.00700    0.00360
 16 O     0.02859   -0.00700    0.00360
 17 O     0.00000   -0.40374    0.31651
 18 O    -0.00000    0.02056   -0.00446
 19 Re    0.00000   -0.00466   -0.01097
 20 Re   -0.00000    0.73876   -1.36014
 21 O    -0.02190    0.23127    0.25314
 22 O     0.02190    0.23127    0.25314
 23 O     0.00000   -0.00179   -0.01708
 24 O    -0.00000    0.00693    0.11480
 25 Re    0.00000   -0.03321   -2.97455
 26 Re    0.00000   -0.00275    2.04597
 27 O     3.38837   -0.04241   -0.45028
 28 O    -3.38837   -0.04241   -0.45028
 29 O    -0.00000    0.05188    3.44750
 30 O     0.00000   -0.03161   -3.05730
 31 Re    0.00000   -0.03896   -0.21837
 32 Re    0.00000   -0.19682   -1.11306
 33 O     3.56394   -0.03714   -0.25885
 34 O    -3.56394   -0.03714   -0.25885
 35 O     0.00000   -0.05117    2.89739
 36 O     0.00000   -0.09954    0.18512
 37 Re    0.00000   -0.00325   -0.48919
 38 Re    0.00000   -0.02138    0.03655
 39 O    -0.01003   -0.01103   -0.00427
 40 O     0.01003   -0.01103   -0.00427
 41 O    -0.00000    0.22876    0.57530
 42 O     0.00000   -0.00985   -0.00163
 43 Re    0.00000   -0.00745   -0.06484
 44 Re   -0.00000    2.24140    0.63315
 45 O     0.12327    0.01397   -0.41874
 46 O    -0.12327    0.01397   -0.41874
 47 O     0.00000   -0.09135    0.01563
 48 O     0.00000   -0.02617    0.10194
 49 Re    0.00000   -0.00685   -2.92717
 50 Re   -0.00000    0.02893    1.93421
 51 O     3.38185    0.04094   -0.45214
 52 O    -3.38185    0.04094   -0.45214
 53 O     0.00000   -0.02022    3.52146
 54 O     0.00000   -0.06720   -2.99245
 55 Re   -0.00000    0.06919   -0.16050
 56 Re   -0.00000    0.01912   -0.43689
 57 O     3.44288    0.08511   -0.14046
 58 O    -3.44288    0.08511   -0.14046
 59 O     0.00000   -0.11154    2.64619
 60 O    -0.00000    0.00934   -0.06398
 61 Re   -0.00000    0.04383    0.23001
 62 Re    0.00000   -0.00025    0.00954
 63 O     0.00371    0.00797   -0.02436
 64 O    -0.00371    0.00797   -0.02436
 65 O    -0.00000    0.24513   -0.12290
 66 O    -0.00000    0.02136   -0.03409
 67 Re   -0.00000    0.03214    0.14761
 68 Re    0.00000   -0.67845    0.50450
 69 O     0.39534    0.29163   -0.50647
 70 O    -0.39534    0.29163   -0.50647
 71 O     0.00000   -0.06966   -0.15112
 72 N     0.00000   -2.62750   -1.71113
 73 N     0.00000   -0.86722    3.12105
 74 O     0.00000   -0.45562    1.09936
 75 O    -0.00000    0.70599   -1.68522

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O O Re   O          
          ReOO    ReO  O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.671723   24.446553    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.046401   25.411388    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.859849   26.577562    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.762201   24.431865    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:50:00  -2.83   +inf  -609.171778    4      1      
iter:   2  07:52:20  -1.93  -2.18  -629.775592    35     1      
iter:   3  07:54:38  -2.32  -1.40  -609.052304    3      1      
iter:   4  07:56:56  -2.80  -2.30  -608.702313    3      1      
iter:   5  07:59:13  -3.45  -2.71  -608.670537    3      1      
iter:   6  08:01:31  -3.77  -3.19  -608.663723    2      1      
iter:   7  08:03:49  -3.91  -3.30  -608.659130    3      1      
iter:   8  08:06:08  -3.99  -3.48  -608.657244    2      1      
iter:   9  08:08:28  -4.44  -3.58  -608.660943    2      1      
iter:  10  08:10:47  -4.58  -3.20  -608.656785    3      1      
iter:  11  08:13:04  -5.06  -3.56  -608.657349    2      1      
iter:  12  08:15:22  -5.31  -3.71  -608.657019    2      1      
iter:  13  08:17:40  -5.25  -3.72  -608.656660    2      1      
iter:  14  08:19:58  -5.20  -3.99  -608.656576    2      1      
iter:  15  08:22:16  -5.61  -3.97  -608.656673    2      1      
iter:  16  08:24:35  -5.69  -3.93  -608.656480    2      1      
iter:  17  08:26:54  -5.81  -3.87  -608.656897    2      1      
iter:  18  08:29:12  -5.94  -3.91  -608.656486    2      1      
iter:  19  08:31:31  -6.19  -4.45  -608.656458    2      1      
iter:  20  08:33:50  -6.58  -4.51  -608.656472    2      1      
iter:  21  08:36:09  -6.87  -4.48  -608.656480    2      1      
iter:  22  08:38:27  -7.08  -4.56  -608.656451    2      1      
iter:  23  08:40:35  -7.14  -4.57  -608.656528    2      1      
iter:  24  08:42:37  -7.23  -4.65  -608.656467    2      1      
iter:  25  08:44:40  -7.42  -4.89  -608.656468    2      1      

Converged after 25 iterations.

Dipole moment: (-55.730810, -35.050829, -0.259988) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +583.188015
Potential:     -669.122636
External:        +0.000000
XC:            -549.015580
Entropy (-ST):   -1.711977
Local:          +27.149722
--------------------------
Free energy:   -609.512456
Extrapolated:  -608.656468

Fermi level: -5.40654

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.44893    0.13432
  0   310     -5.43773    0.12830
  0   311     -5.43691    0.12786
  0   312     -5.40149    0.10831

  1   309     -5.61749    0.39637
  1   310     -5.57731    0.37624
  1   311     -5.52110    0.33721
  1   312     -5.49678    0.31620



Forces in eV/Ang:
  0 O    -0.00000    0.00941    0.08527
  1 Re   -0.00000    0.07263   -2.92483
  2 Re    0.00000   -0.02658    1.93888
  3 O     3.38172    0.00147   -0.49110
  4 O    -3.38172    0.00147   -0.49110
  5 O     0.00000   -0.10172    3.46337
  6 O    -0.00000    0.11083   -3.00734
  7 Re    0.00000   -0.05122   -0.25277
  8 Re   -0.00000    0.31190   -0.97482
  9 O     3.43388   -0.06930   -0.15511
 10 O    -3.43388   -0.06930   -0.15511
 11 O    -0.00000    0.20108    2.71788
 12 O    -0.00000    0.00907    0.17809
 13 Re    0.00000   -0.13662    0.03694
 14 Re    0.00000    0.00850    0.01215
 15 O    -0.02872   -0.00705    0.00314
 16 O     0.02872   -0.00705    0.00314
 17 O     0.00000   -0.39930    0.31859
 18 O    -0.00000    0.02092   -0.00423
 19 Re    0.00000   -0.00363   -0.00739
 20 Re   -0.00000    0.76449   -1.29716
 21 O    -0.02545    0.23065    0.25006
 22 O     0.02545    0.23065    0.25006
 23 O     0.00000   -0.00396   -0.02920
 24 O    -0.00000    0.00688    0.11531
 25 Re    0.00000   -0.03308   -2.97633
 26 Re    0.00000   -0.00279    2.04409
 27 O     3.38851   -0.04236   -0.45089
 28 O    -3.38851   -0.04236   -0.45089
 29 O    -0.00000    0.05211    3.44745
 30 O     0.00000   -0.03152   -3.05828
 31 Re    0.00000   -0.03913   -0.21926
 32 Re    0.00000   -0.19667   -1.11385
 33 O     3.56418   -0.03693   -0.25919
 34 O    -3.56418   -0.03693   -0.25919
 35 O     0.00000   -0.05123    2.89746
 36 O     0.00000   -0.09942    0.18495
 37 Re    0.00000   -0.00446   -0.48942
 38 Re    0.00000   -0.02165    0.03628
 39 O    -0.01000   -0.01091   -0.00482
 40 O     0.01000   -0.01091   -0.00482
 41 O    -0.00000    0.22869    0.57516
 42 O     0.00000   -0.00949   -0.00221
 43 Re    0.00000   -0.00600   -0.05792
 44 Re   -0.00000    2.21450    0.62137
 45 O     0.12865    0.01272   -0.43286
 46 O    -0.12865    0.01272   -0.43286
 47 O     0.00000   -0.09011    0.00788
 48 O     0.00000   -0.02608    0.10266
 49 Re    0.00000   -0.00698   -2.92874
 50 Re   -0.00000    0.02888    1.93231
 51 O     3.38199    0.04092   -0.45279
 52 O    -3.38199    0.04092   -0.45279
 53 O     0.00000   -0.02023    3.52107
 54 O     0.00000   -0.06707   -2.99352
 55 Re   -0.00000    0.06942   -0.16131
 56 Re   -0.00000    0.01944   -0.43804
 57 O     3.44308    0.08515   -0.14067
 58 O    -3.44308    0.08515   -0.14067
 59 O     0.00000   -0.11155    2.64631
 60 O    -0.00000    0.00915   -0.06216
 61 Re   -0.00000    0.04312    0.22823
 62 Re    0.00000   -0.00051    0.00868
 63 O     0.00362    0.00807   -0.02441
 64 O    -0.00362    0.00807   -0.02441
 65 O    -0.00000    0.24331   -0.12587
 66 O    -0.00000    0.02037   -0.03461
 67 Re   -0.00000    0.03136    0.15067
 68 Re    0.00000   -0.67789    0.51177
 69 O     0.39063    0.28665   -0.49902
 70 O    -0.39063    0.28665   -0.49902
 71 O     0.00000   -0.06898   -0.15624
 72 N     0.00000   -3.13349   -0.85155
 73 N     0.00000   -0.23028    2.07818
 74 O     0.00000   -0.46396    1.23772
 75 O    -0.00000    0.73778   -1.67663

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O O Re   O          
          ReOO    ReO  O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.673707   24.454022    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.042836   25.418127    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.854433   26.583897    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.762668   24.430238    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:03:04  -3.26   +inf  -608.676012    3      1      
iter:   2  09:05:24  -3.96  -3.30  -608.687518    3      1      
iter:   3  09:07:42  -4.34  -2.96  -608.684928    2      1      
iter:   4  09:09:58  -4.72  -2.99  -608.674065    3      1      
iter:   5  09:12:16  -4.79  -3.41  -608.674262    3      1      
iter:   6  09:14:34  -4.95  -3.38  -608.672490    2      1      
iter:   7  09:16:52  -5.53  -3.94  -608.672430    2      1      
iter:   8  09:19:11  -5.73  -3.92  -608.672520    2      1      
iter:   9  09:21:29  -5.87  -3.94  -608.672265    2      1      
iter:  10  09:23:47  -5.98  -4.12  -608.672172    2      1      
iter:  11  09:26:04  -6.63  -4.25  -608.672359    2      1      
iter:  12  09:28:21  -6.58  -4.04  -608.672200    2      1      
iter:  13  09:30:39  -6.57  -4.31  -608.672163    2      1      
iter:  14  09:32:57  -6.55  -4.47  -608.672217    2      1      
iter:  15  09:35:15  -6.92  -4.61  -608.672150    2      1      
iter:  16  09:37:34  -7.23  -4.69  -608.672168    2      1      
iter:  17  09:39:53  -7.03  -4.83  -608.672302    2      1      
iter:  18  09:42:12  -7.22  -4.18  -608.672180    2      1      
iter:  19  09:44:31  -7.63  -4.74  -608.672171    2      1      

Converged after 19 iterations.

Dipole moment: (-55.730830, -35.050542, -0.257102) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +582.873380
Potential:     -668.903745
External:        +0.000000
XC:            -548.935102
Entropy (-ST):   -1.711676
Local:          +27.149135
--------------------------
Free energy:   -609.528009
Extrapolated:  -608.672171

Fermi level: -5.40353

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.44592    0.13431
  0   310     -5.43478    0.12833
  0   311     -5.43384    0.12782
  0   312     -5.39830    0.10820

  1   309     -5.61460    0.39642
  1   310     -5.57443    0.37631
  1   311     -5.51790    0.33704
  1   312     -5.49345    0.31590



Forces in eV/Ang:
  0 O    -0.00000    0.00953    0.08535
  1 Re   -0.00000    0.07211   -2.92384
  2 Re    0.00000   -0.02661    1.94066
  3 O     3.38163    0.00149   -0.49035
  4 O    -3.38163    0.00149   -0.49035
  5 O     0.00000   -0.10165    3.46309
  6 O    -0.00000    0.11085   -3.00698
  7 Re    0.00000   -0.05115   -0.25249
  8 Re   -0.00000    0.31175   -0.97553
  9 O     3.43364   -0.06918   -0.15506
 10 O    -3.43364   -0.06918   -0.15506
 11 O    -0.00000    0.20113    2.71802
 12 O    -0.00000    0.00996    0.17961
 13 Re    0.00000   -0.13665    0.03865
 14 Re    0.00000    0.00829    0.01244
 15 O    -0.02887   -0.00697    0.00334
 16 O     0.02887   -0.00697    0.00334
 17 O     0.00000   -0.39956    0.32409
 18 O    -0.00000    0.02035   -0.00437
 19 Re    0.00000   -0.00291   -0.00670
 20 Re   -0.00000    0.77055   -1.28467
 21 O    -0.02561    0.23162    0.25010
 22 O     0.02561    0.23162    0.25010
 23 O     0.00000   -0.00487   -0.02848
 24 O    -0.00000    0.00680    0.11524
 25 Re    0.00000   -0.03277   -2.97536
 26 Re    0.00000   -0.00274    2.04586
 27 O     3.38839   -0.04240   -0.45015
 28 O    -3.38839   -0.04240   -0.45015
 29 O    -0.00000    0.05175    3.44763
 30 O     0.00000   -0.03153   -3.05790
 31 Re    0.00000   -0.03914   -0.21885
 32 Re    0.00000   -0.19637   -1.11395
 33 O     3.56401   -0.03704   -0.25906
 34 O    -3.56401   -0.03704   -0.25906
 35 O     0.00000   -0.05115    2.89771
 36 O     0.00000   -0.09973    0.18600
 37 Re    0.00000   -0.00452   -0.49340
 38 Re    0.00000   -0.02176    0.03616
 39 O    -0.01028   -0.01095   -0.00463
 40 O     0.01028   -0.01095   -0.00463
 41 O    -0.00000    0.22788    0.57668
 42 O     0.00000   -0.00900   -0.00264
 43 Re    0.00000   -0.00672   -0.05542
 44 Re   -0.00000    2.20048    0.58018
 45 O     0.11449    0.01218   -0.41682
 46 O    -0.11449    0.01218   -0.41682
 47 O     0.00000   -0.08926    0.00838
 48 O     0.00000   -0.02605    0.10239
 49 Re    0.00000   -0.00672   -2.92787
 50 Re   -0.00000    0.02888    1.93410
 51 O     3.38189    0.04094   -0.45203
 52 O    -3.38189    0.04094   -0.45203
 53 O     0.00000   -0.02000    3.52155
 54 O     0.00000   -0.06716   -2.99323
 55 Re   -0.00000    0.06934   -0.16097
 56 Re   -0.00000    0.01897   -0.43817
 57 O     3.44297    0.08516   -0.14056
 58 O    -3.44297    0.08516   -0.14056
 59 O     0.00000   -0.11150    2.64636
 60 O    -0.00000    0.00935   -0.06225
 61 Re   -0.00000    0.04389    0.22999
 62 Re    0.00000   -0.00041    0.00820
 63 O     0.00350    0.00805   -0.02449
 64 O    -0.00350    0.00805   -0.02449
 65 O    -0.00000    0.24209   -0.12563
 66 O    -0.00000    0.02093   -0.03400
 67 Re   -0.00000    0.03054    0.14881
 68 Re    0.00000   -0.66925    0.50238
 69 O     0.39236    0.28757   -0.50169
 70 O    -0.39236    0.28757   -0.50169
 71 O     0.00000   -0.06899   -0.15433
 72 N     0.00000   -3.26533   -0.67805
 73 N     0.00000   -0.11802    1.93046
 74 O     0.00000   -0.49347    1.23057
 75 O    -0.00000    0.72994   -1.64791

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O O Re   O          
          ReOO    ReO  O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.675076   24.473928    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.038063   25.437540    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.840401   26.600714    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.762400   24.425822    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:00:36  -2.46   +inf  -608.761501    3      1      
iter:   2  10:03:00  -2.93  -2.78  -610.113955    4      1      
iter:   3  10:05:24  -3.33  -1.96  -608.746188    3      1      
iter:   4  10:07:47  -3.76  -2.89  -608.730675    3      1      
iter:   5  10:10:11  -4.00  -3.26  -608.726479    3      1      
iter:   6  10:12:35  -4.19  -3.41  -608.725129    3      1      
iter:   7  10:14:59  -4.71  -3.81  -608.725569    2      1      
iter:   8  10:17:23  -4.74  -3.72  -608.726739    2      1      
iter:   9  10:19:47  -5.28  -3.37  -608.726446    2      1      
iter:  10  10:22:12  -5.17  -3.57  -608.725375    2      1      
iter:  11  10:24:36  -5.33  -3.65  -608.725497    2      1      
iter:  12  10:27:00  -5.66  -4.07  -608.725357    2      1      
iter:  13  10:29:22  -6.04  -4.14  -608.725310    2      1      
iter:  14  10:31:45  -6.15  -4.20  -608.725408    2      1      
iter:  15  10:34:09  -6.32  -3.79  -608.725603    2      1      
iter:  16  10:36:32  -6.29  -3.93  -608.725172    2      1      
iter:  17  10:38:55  -6.49  -4.20  -608.725319    2      1      
iter:  18  10:41:16  -6.55  -4.50  -608.725264    2      1      
iter:  19  10:43:37  -6.57  -4.44  -608.725240    2      1      
iter:  20  10:45:55  -6.80  -4.62  -608.725244    2      1      
iter:  21  10:48:11  -7.07  -4.48  -608.725331    2      1      
iter:  22  10:50:29  -7.22  -4.35  -608.725225    2      1      
iter:  23  10:52:48  -7.56  -4.75  -608.725272    2      1      

Converged after 23 iterations.

Dipole moment: (-55.730800, -35.054550, -0.239849) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10993941.149314)

Kinetic:       +582.545236
Potential:     -668.729332
External:        +0.000000
XC:            -548.832047
Entropy (-ST):   -1.710625
Local:          +27.146184
--------------------------
Free energy:   -609.580585
Extrapolated:  -608.725272

Fermi level: -5.38743

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.42976    0.13428
  0   310     -5.41867    0.12832
  0   311     -5.41772    0.12781
  0   312     -5.38210    0.10815

  1   309     -5.59859    0.39646
  1   310     -5.55835    0.37632
  1   311     -5.50140    0.33672
  1   312     -5.47642    0.31505



Forces in eV/Ang:
  0 O    -0.00000    0.00982    0.08506
  1 Re   -0.00000    0.07050   -2.92336
  2 Re    0.00000   -0.02663    1.93986
  3 O     3.38194    0.00149   -0.49055
  4 O    -3.38194    0.00149   -0.49055
  5 O     0.00000   -0.10155    3.46087
  6 O    -0.00000    0.11069   -3.00713
  7 Re    0.00000   -0.05101   -0.25217
  8 Re   -0.00000    0.31116   -0.97800
  9 O     3.43306   -0.06883   -0.15495
 10 O    -3.43306   -0.06883   -0.15495
 11 O    -0.00000    0.20154    2.71903
 12 O    -0.00000    0.01130    0.18366
 13 Re    0.00000   -0.13702    0.04117
 14 Re    0.00000    0.00771    0.01384
 15 O    -0.02851   -0.00692    0.00428
 16 O     0.02851   -0.00692    0.00428
 17 O     0.00000   -0.40178    0.33533
 18 O    -0.00000    0.01899   -0.00587
 19 Re    0.00000   -0.00160   -0.00570
 20 Re   -0.00000    0.77093   -1.27094
 21 O    -0.02418    0.23243    0.25416
 22 O     0.02418    0.23243    0.25416
 23 O     0.00000   -0.00966   -0.02429
 24 O    -0.00000    0.00658    0.11451
 25 Re    0.00000   -0.03186   -2.97499
 26 Re    0.00000   -0.00260    2.04507
 27 O     3.38860   -0.04246   -0.45036
 28 O    -3.38860   -0.04246   -0.45036
 29 O    -0.00000    0.05072    3.44650
 30 O     0.00000   -0.03156   -3.05787
 31 Re    0.00000   -0.03934   -0.21837
 32 Re    0.00000   -0.19545   -1.11484
 33 O     3.56354   -0.03751   -0.25898
 34 O    -3.56354   -0.03751   -0.25898
 35 O     0.00000   -0.05093    2.89869
 36 O     0.00000   -0.10141    0.18983
 37 Re    0.00000   -0.00207   -0.50394
 38 Re    0.00000   -0.02160    0.03635
 39 O    -0.01054   -0.01107   -0.00318
 40 O     0.01054   -0.01107   -0.00318
 41 O    -0.00000    0.22332    0.57706
 42 O     0.00000   -0.00713   -0.00264
 43 Re    0.00000   -0.00825   -0.05506
 44 Re   -0.00000    2.19273    0.46978
 45 O     0.07689    0.01260   -0.36782
 46 O    -0.07689    0.01260   -0.36782
 47 O     0.00000   -0.08582    0.01097
 48 O     0.00000   -0.02595    0.10118
 49 Re    0.00000   -0.00583   -2.92776
 50 Re   -0.00000    0.02883    1.93329
 51 O     3.38214    0.04096   -0.45223
 52 O    -3.38214    0.04096   -0.45223
 53 O     0.00000   -0.01936    3.52146
 54 O     0.00000   -0.06734   -2.99359
 55 Re   -0.00000    0.06933   -0.16046
 56 Re   -0.00000    0.01764   -0.43872
 57 O     3.44276    0.08523   -0.14034
 58 O    -3.44276    0.08523   -0.14034
 59 O     0.00000   -0.11151    2.64704
 60 O    -0.00000    0.01048   -0.06161
 61 Re   -0.00000    0.04561    0.23405
 62 Re    0.00000   -0.00048    0.00802
 63 O     0.00362    0.00804   -0.02352
 64 O    -0.00362    0.00804   -0.02352
 65 O    -0.00000    0.23682   -0.12723
 66 O    -0.00000    0.02086   -0.03318
 67 Re   -0.00000    0.02842    0.14274
 68 Re    0.00000   -0.64187    0.48153
 69 O     0.39593    0.29254   -0.50529
 70 O    -0.39593    0.29254   -0.50529
 71 O     0.00000   -0.06791   -0.14763
 72 N     0.00000   -3.39822   -0.46427
 73 N    -0.00000    0.03521    1.52306
 74 O     0.00000   -0.47646    1.24497
 75 O    -0.00000    0.70516   -1.58661

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N O               
          ORe     N Re             
        O       O  Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O   Re   O          
          ReOO   OReO  O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    2.672531   24.488668    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.039271   25.454213    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.835238   26.616610    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.763388   24.421019    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.968807    0.000000    0.000000    40     0.1742
  2. axis:    yes   -0.000000    8.216498    0.000000    44     0.1867
  3. axis:    no     0.000000    0.000000   34.634495   192     0.1804

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:16:12  -2.65   +inf  -608.799983    3      1      
iter:   2  11:18:32  -3.27  -2.99  -609.162420    3      1      
iter:   3  11:20:49  -3.66  -2.23  -608.795096    3      1      
iter:   4  11:23:06  -3.91  -3.05  -608.789716    3      1      
iter:   5  11:25:24  -3.99  -3.10  -608.783417    3      1      
iter:   6  11:27:43  -4.42  -3.79  -608.783649    2      1      
iter:   7  11:30:02  -4.60  -3.91  -608.783579    2      1      
