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

User:   hao@node245.cluster
Date:   Tue Jun  1 16:35:13 2021
Arch:   x86_64
Pid:    25297
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: -10991898.170130

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): 1

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

9 k-points: 3 x 3 x 1 Monkhorst-Pack grid
5 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   -0.33333333    0.00000000          2/9
   3:     0.33333333    0.00000000    0.00000000          2/9
   4:     0.33333333    0.33333333    0.00000000          2/9

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: 110.47 MiB
  Calculator: 745.36 MiB
    Density: 21.29 MiB
      Arrays: 4.10 MiB
      Localized functions: 15.65 MiB
      Mixer: 1.54 MiB
    Hamiltonian: 3.80 MiB
      Arrays: 2.68 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 1.12 MiB
    Wavefunctions: 720.27 MiB
      Arrays psit_nG: 577.53 MiB
      Eigensolver: 138.40 MiB
      Projections: 1.95 MiB
      Projectors: 2.39 MiB

Total number of cores used: 16
Domain decomposition: 1 x 2 x 8

Number of atoms: 75
Number of atomic orbitals: 492
Number of bands in calculation: 374
Bands to converge: occupied states only
Number of valence electrons: 616

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.478871    1.474229   25.023098    ( 0.0000,  0.0000,  0.0000)
  73 N      3.481950    1.714785   26.110998    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486948    4.284923   24.434478    ( 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  16:40:22  +0.87   +inf  -671.693039    3      1      
iter:   2  16:44:21  -0.05  -0.98  -650.698982    35     1      
iter:   3  16:48:21  +0.30  -1.03  -629.402219    3      1      
iter:   4  16:52:23  -0.09  -1.22  -667.022899    36     1      
iter:   5  16:56:23  -0.62  -1.14  -612.877085    4      1      
iter:   6  17:00:23  -1.36  -1.35  -607.303443    36     1      
iter:   7  17:04:24  -1.61  -1.43  -607.607814    4      1      
iter:   8  17:08:22  -1.75  -1.44  -606.441041    36     1      
iter:   9  17:12:23  -1.35  -1.51  -607.525801    37     1      
iter:  10  17:16:23  -1.43  -1.60  -608.116001    4      1      
iter:  11  17:20:22  -1.75  -1.69  -607.256058    37     1      
iter:  12  17:24:22  -1.99  -1.83  -607.999262    3      1      
iter:  13  17:28:21  -1.91  -1.80  -607.086795    3      1      
iter:  14  17:32:22  -1.97  -2.08  -607.132520    3      1      
iter:  15  17:36:23  -1.90  -2.14  -607.032886    2      1      
iter:  16  17:40:24  -2.28  -2.40  -606.999674    3      1      
iter:  17  17:44:25  -2.64  -2.44  -606.990211    3      1      
iter:  18  17:48:26  -3.00  -2.45  -606.991978    2      1      
iter:  19  17:52:26  -2.98  -2.49  -606.985676    3      1      
iter:  20  17:56:27  -2.91  -2.58  -607.224660    3      1      
iter:  21  18:00:27  -3.03  -2.27  -606.985497    3      1      
iter:  22  18:04:26  -3.25  -2.77  -606.985587    2      1      
iter:  23  18:08:26  -3.36  -2.86  -606.989461    2      1      
iter:  24  18:12:25  -3.37  -2.92  -606.999895    2      1      
iter:  25  18:16:25  -3.48  -2.93  -606.998184    3      1      
iter:  26  18:20:25  -3.64  -3.11  -607.002114    2      1      
iter:  27  18:24:25  -3.74  -2.99  -606.998714    2      1      
iter:  28  18:28:26  -3.85  -3.21  -606.996270    2      1      
iter:  29  18:32:26  -3.92  -3.40  -606.996742    2      1      
iter:  30  18:36:27  -4.09  -3.41  -606.996349    2      1      
iter:  31  18:40:28  -4.30  -3.46  -606.996711    2      1      
iter:  32  18:44:28  -4.44  -3.43  -606.996251    2      1      
iter:  33  18:48:29  -4.67  -3.40  -606.996227    2      1      
iter:  34  18:52:29  -4.74  -3.56  -606.995694    2      1      
iter:  35  18:56:30  -4.86  -3.77  -606.995990    2      1      
iter:  36  19:00:31  -4.97  -3.75  -606.995862    2      1      
iter:  37  19:04:32  -5.18  -3.93  -606.995940    2      1      
iter:  38  19:08:33  -5.28  -3.92  -606.995937    2      1      
iter:  39  19:12:34  -5.49  -3.68  -606.996017    2      1      
iter:  40  19:16:34  -5.56  -3.96  -606.995836    2      1      
iter:  41  19:20:34  -5.70  -4.10  -606.995923    2      1      
iter:  42  19:24:35  -5.83  -4.12  -606.995838    2      1      
iter:  43  19:28:37  -5.99  -4.15  -606.995842    2      1      
iter:  44  19:32:39  -6.01  -4.24  -606.995771    2      1      
iter:  45  19:36:40  -6.22  -4.15  -606.995947    2      1      
iter:  46  19:40:42  -6.19  -4.14  -606.995774    2      1      
iter:  47  19:44:43  -6.33  -4.44  -606.995820    2      1      
iter:  48  19:48:40  -6.53  -4.62  -606.995788    2      1      
iter:  49  19:52:39  -6.68  -4.60  -606.995812    2      1      
iter:  50  19:56:36  -6.72  -4.89  -606.995810    2      1      
iter:  51  20:00:37  -6.85  -4.79  -606.995848    2      1      
iter:  52  20:04:36  -7.07  -4.86  -606.995821    2      1      
iter:  53  20:08:36  -7.26  -4.96  -606.995831    2      1      
iter:  54  20:12:35  -7.40  -5.09  -606.995826    2      1      
iter:  55  20:16:34  -7.45  -5.06  -606.995832    2      1      

Converged after 55 iterations.

Dipole moment: (-56.484313, -37.013866, -0.118631) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +566.675545
Potential:     -658.965534
External:        +0.000000
XC:            -540.532180
Entropy (-ST):   -1.667505
Local:          +26.660089
--------------------------
Free energy:   -607.829585
Extrapolated:  -606.995832

Fermi level: -5.27104

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31697    0.13619
  0   307     -5.30587    0.13027
  0   308     -5.30276    0.12859
  0   309     -5.26968    0.11036

  1   306     -5.48429    0.39734
  1   307     -5.44239    0.37657
  1   308     -5.39697    0.34618
  1   309     -5.36612    0.32056



Forces in eV/Ang:
  0 O    -0.00016    0.00766    0.08532
  1 Re    0.00018    0.12075   -2.93689
  2 Re    0.00005   -0.02583    1.93864
  3 O     3.38327    0.00165   -0.48917
  4 O    -3.38331    0.00162   -0.48920
  5 O    -0.00035   -0.12529    3.48225
  6 O     0.00007    0.10497   -3.00979
  7 Re   -0.00059   -0.04374   -0.25904
  8 Re    0.00067    0.32758   -1.06479
  9 O     3.42800   -0.06715   -0.15920
 10 O    -3.42743   -0.06704   -0.15816
 11 O     0.00042    0.22072    2.73858
 12 O    -0.00124    0.02648    0.07944
 13 Re    0.00274   -0.23886    0.01571
 14 Re   -0.00512   -0.00036    0.01665
 15 O    -0.01036    0.00180    0.01275
 16 O     0.01416    0.00157    0.01149
 17 O     0.00408   -0.14249    0.94758
 18 O     0.00304   -0.00380   -0.02685
 19 Re   -0.00243   -0.00669   -0.09889
 20 Re   -0.01172    0.19480   -0.38570
 21 O    -0.03104    0.14805    0.22909
 22 O     0.03334    0.15351    0.22667
 23 O    -0.00103   -0.01977    0.11280
 24 O     0.00000    0.01681    0.11343
 25 Re    0.00024   -0.03449   -2.99475
 26 Re   -0.00010   -0.00375    2.04395
 27 O     3.38768   -0.04278   -0.45076
 28 O    -3.38765   -0.04274   -0.45082
 29 O    -0.00012    0.07538    3.45124
 30 O     0.00015   -0.02920   -3.05081
 31 Re   -0.00043   -0.03714   -0.22320
 32 Re    0.00073   -0.23473   -1.08130
 33 O     3.58439   -0.03507   -0.27037
 34 O    -3.58409   -0.03534   -0.26953
 35 O     0.00056   -0.03571    2.90305
 36 O    -0.00025   -0.08450    0.09396
 37 Re    0.00318    0.23317   -0.17224
 38 Re   -0.00510   -0.01943    0.01189
 39 O    -0.01470   -0.00473    0.02123
 40 O     0.01744   -0.00464    0.01930
 41 O     0.00236   -0.00583    0.05086
 42 O     0.00283   -0.00302   -0.00389
 43 Re    0.00153   -0.01243   -0.15209
 44 Re    0.00385    0.13750   -0.16176
 45 O    -0.12987   -0.12983    0.19151
 46 O     0.13210   -0.13586    0.18978
 47 O    -0.00147    0.02039    0.03547
 48 O     0.00007   -0.02885    0.12374
 49 Re   -0.00015   -0.05769   -2.94143
 50 Re   -0.00001    0.02740    1.93797
 51 O     3.38215    0.04222   -0.45161
 52 O    -3.38211    0.04219   -0.45163
 53 O    -0.00016   -0.01659    3.49600
 54 O     0.00005   -0.06726   -3.00343
 55 Re   -0.00023    0.06599   -0.16528
 56 Re    0.00118    0.03220   -0.44253
 57 O     3.43010    0.09536   -0.15053
 58 O    -3.43003    0.09536   -0.14979
 59 O     0.00021   -0.08530    2.61526
 60 O    -0.00027    0.03653   -0.00538
 61 Re    0.00128    0.04173    0.00419
 62 Re   -0.00381   -0.00095    0.00600
 63 O     0.00045   -0.01255    0.01098
 64 O     0.00121   -0.01205    0.01043
 65 O    -0.00144    0.03044   -0.06780
 66 O     0.00228    0.01133   -0.01292
 67 Re    0.00501   -0.00999   -0.07435
 68 Re    0.00661    0.10762    0.14538
 69 O    -0.00469   -0.00096   -0.00994
 70 O    -0.01024    0.01728   -0.02060
 71 O     0.00067    0.01518    0.09261
 72 N     0.02852   -0.18604   -0.57068
 73 N    -0.01583   -0.30489   -0.67344
 74 O     0.00758   -0.06303   -0.00158

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.479279    1.473987   25.024305    ( 0.0000,  0.0000,  0.0000)
  73 N      3.481391    1.714714   26.110079    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486934    4.284042   24.434454    ( 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  20:26:59  -4.56   +inf  -607.006278    3      1      
iter:   2  20:31:01  -3.60  -3.02  -607.480333    3      1      
iter:   3  20:35:03  -3.87  -2.18  -606.999182    3      1      
iter:   4  20:39:05  -4.44  -3.22  -606.996363    2      1      
iter:   5  20:43:04  -5.10  -4.03  -606.996190    2      1      
iter:   6  20:47:07  -5.33  -4.08  -606.995871    2      1      
iter:   7  20:51:08  -5.58  -4.13  -606.995782    2      1      
iter:   8  20:55:11  -5.86  -4.16  -606.995744    2      1      
iter:   9  20:59:13  -5.85  -4.31  -606.995634    2      1      
iter:  10  21:03:14  -6.40  -3.84  -606.995674    2      1      
iter:  11  21:07:16  -6.86  -4.56  -606.995681    2      1      
iter:  12  21:11:16  -6.84  -4.53  -606.995633    1      1      
iter:  13  21:15:17  -6.96  -4.59  -606.995638    2      1      
iter:  14  21:19:19  -7.10  -4.80  -606.995641    2      1      
iter:  15  21:23:19  -7.42  -4.93  -606.995643    2      1      

Converged after 15 iterations.

Dipole moment: (-56.484074, -37.015430, -0.116743) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +567.132301
Potential:     -659.329257
External:        +0.000000
XC:            -540.613640
Entropy (-ST):   -1.667506
Local:          +26.648706
--------------------------
Free energy:   -607.829395
Extrapolated:  -606.995643

Fermi level: -5.26896

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31490    0.13620
  0   307     -5.30368    0.13021
  0   308     -5.30070    0.12860
  0   309     -5.26748    0.11029

  1   306     -5.48239    0.39742
  1   307     -5.44034    0.37659
  1   308     -5.39478    0.34610
  1   309     -5.36402    0.32055



Forces in eV/Ang:
  0 O    -0.00015    0.00766    0.08519
  1 Re    0.00018    0.12077   -2.93682
  2 Re    0.00005   -0.02585    1.93850
  3 O     3.38367    0.00164   -0.48949
  4 O    -3.38372    0.00161   -0.48952
  5 O    -0.00034   -0.12534    3.48288
  6 O     0.00007    0.10494   -3.00739
  7 Re   -0.00058   -0.04374   -0.25885
  8 Re    0.00068    0.32746   -1.06437
  9 O     3.42770   -0.06719   -0.15912
 10 O    -3.42716   -0.06708   -0.15808
 11 O     0.00042    0.22068    2.73860
 12 O    -0.00122    0.02667    0.08015
 13 Re    0.00276   -0.23835    0.01555
 14 Re   -0.00511   -0.00008    0.01678
 15 O    -0.01058    0.00181    0.01221
 16 O     0.01436    0.00159    0.01095
 17 O     0.00366   -0.14210    0.94809
 18 O     0.00303   -0.00394   -0.02755
 19 Re   -0.00239   -0.00738   -0.09892
 20 Re   -0.00982    0.19053   -0.39877
 21 O    -0.03115    0.14848    0.23138
 22 O     0.03335    0.15391    0.22918
 23 O    -0.00100   -0.01965    0.11318
 24 O     0.00001    0.01681    0.11330
 25 Re    0.00022   -0.03452   -2.99463
 26 Re   -0.00010   -0.00375    2.04380
 27 O     3.38811   -0.04273   -0.45109
 28 O    -3.38807   -0.04269   -0.45115
 29 O    -0.00012    0.07545    3.45184
 30 O     0.00015   -0.02920   -3.04851
 31 Re   -0.00042   -0.03710   -0.22301
 32 Re    0.00071   -0.23474   -1.08097
 33 O     3.58416   -0.03503   -0.27038
 34 O    -3.58386   -0.03528   -0.26955
 35 O     0.00056   -0.03569    2.90310
 36 O    -0.00026   -0.08472    0.09487
 37 Re    0.00313    0.23417   -0.17251
 38 Re   -0.00509   -0.01948    0.01188
 39 O    -0.01488   -0.00480    0.02078
 40 O     0.01762   -0.00472    0.01885
 41 O     0.00237   -0.00636    0.04959
 42 O     0.00283   -0.00284   -0.00404
 43 Re    0.00155   -0.01219   -0.15263
 44 Re    0.00383    0.13825   -0.16722
 45 O    -0.13016   -0.13103    0.19302
 46 O     0.13231   -0.13714    0.19155
 47 O    -0.00150    0.02042    0.03628
 48 O     0.00006   -0.02885    0.12364
 49 Re   -0.00014   -0.05768   -2.94133
 50 Re   -0.00001    0.02741    1.93781
 51 O     3.38258    0.04217   -0.45195
 52 O    -3.38254    0.04215   -0.45197
 53 O    -0.00016   -0.01663    3.49656
 54 O     0.00005   -0.06722   -3.00105
 55 Re   -0.00024    0.06594   -0.16508
 56 Re    0.00118    0.03233   -0.44214
 57 O     3.42982    0.09534   -0.15042
 58 O    -3.42974    0.09535   -0.14967
 59 O     0.00021   -0.08528    2.61507
 60 O    -0.00028    0.03671   -0.00517
 61 Re    0.00130    0.04061    0.00330
 62 Re   -0.00381   -0.00121    0.00596
 63 O     0.00045   -0.01249    0.01056
 64 O     0.00122   -0.01199    0.01000
 65 O    -0.00142    0.03034   -0.06893
 66 O     0.00229    0.01096   -0.01327
 67 Re    0.00501   -0.00932   -0.07455
 68 Re    0.00654    0.10878    0.14667
 69 O    -0.00476   -0.00144   -0.00783
 70 O    -0.01017    0.01683   -0.01853
 71 O     0.00065    0.01514    0.09248
 72 N     0.02505   -0.23415   -0.80635
 73 N    -0.01563   -0.24662   -0.41435
 74 O     0.00605   -0.05793    0.00653

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.479550    1.473577   25.023984    ( 0.0000,  0.0000,  0.0000)
  73 N      3.480998    1.714922   26.110635    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486919    4.283435   24.434475    ( 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  22:00:43  -4.84   +inf  -607.019543    3      1      
iter:   2  22:04:44  -3.24  -2.86  -608.133508    3      1      
iter:   3  22:08:46  -3.53  -2.00  -606.995902    3      1      
iter:   4  22:12:46  -4.35  -4.02  -606.995802    2      1      
iter:   5  22:16:46  -4.76  -4.31  -606.995742    2      1      
iter:   6  22:20:48  -5.13  -4.50  -606.995741    2      1      
iter:   7  22:24:46  -5.45  -4.23  -606.995698    2      1      
iter:   8  22:28:47  -5.51  -4.54  -606.996064    2      1      
iter:   9  22:32:48  -6.17  -3.93  -606.995699    2      1      
iter:  10  22:36:49  -6.43  -4.48  -606.995684    2      1      
iter:  11  22:40:49  -6.59  -4.58  -606.995705    2      1      
iter:  12  22:44:48  -6.91  -4.87  -606.995694    2      1      
iter:  13  22:48:47  -7.05  -4.71  -606.995699    2      1      
iter:  14  22:52:48  -7.05  -4.93  -606.995760    2      1      
iter:  15  22:56:50  -7.47  -4.51  -606.995693    2      1      

Converged after 15 iterations.

Dipole moment: (-56.484110, -37.015504, -0.117407) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +566.945400
Potential:     -659.174089
External:        +0.000000
XC:            -540.579419
Entropy (-ST):   -1.667523
Local:          +26.646177
--------------------------
Free energy:   -607.829455
Extrapolated:  -606.995693

Fermi level: -5.26951

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31548    0.13621
  0   307     -5.30418    0.13019
  0   308     -5.30128    0.12862
  0   309     -5.26798    0.11026

  1   306     -5.48297    0.39743
  1   307     -5.44092    0.37661
  1   308     -5.39532    0.34609
  1   309     -5.36458    0.32056



Forces in eV/Ang:
  0 O    -0.00015    0.00770    0.08569
  1 Re    0.00018    0.12085   -2.93663
  2 Re    0.00005   -0.02586    1.93936
  3 O     3.38352    0.00165   -0.48899
  4 O    -3.38357    0.00162   -0.48901
  5 O    -0.00033   -0.12539    3.48300
  6 O     0.00007    0.10501   -3.00674
  7 Re   -0.00057   -0.04374   -0.25842
  8 Re    0.00068    0.32750   -1.06442
  9 O     3.42777   -0.06717   -0.15867
 10 O    -3.42724   -0.06705   -0.15763
 11 O     0.00042    0.22071    2.73846
 12 O    -0.00120    0.02624    0.07953
 13 Re    0.00279   -0.23848    0.01573
 14 Re   -0.00510   -0.00015    0.01655
 15 O    -0.01067    0.00180    0.01282
 16 O     0.01443    0.00159    0.01156
 17 O     0.00330   -0.14161    0.94717
 18 O     0.00302   -0.00387   -0.02689
 19 Re   -0.00234   -0.00762   -0.09878
 20 Re   -0.00847    0.19058   -0.39167
 21 O    -0.03084    0.14826    0.22959
 22 O     0.03294    0.15365    0.22748
 23 O    -0.00098   -0.01942    0.11422
 24 O     0.00001    0.01679    0.11380
 25 Re    0.00021   -0.03454   -2.99445
 26 Re   -0.00010   -0.00377    2.04454
 27 O     3.38797   -0.04274   -0.45058
 28 O    -3.38794   -0.04270   -0.45065
 29 O    -0.00012    0.07546    3.45201
 30 O     0.00015   -0.02917   -3.04781
 31 Re   -0.00042   -0.03711   -0.22263
 32 Re    0.00070   -0.23481   -1.08099
 33 O     3.58424   -0.03504   -0.26991
 34 O    -3.58395   -0.03528   -0.26908
 35 O     0.00056   -0.03576    2.90313
 36 O    -0.00028   -0.08439    0.09429
 37 Re    0.00311    0.23435   -0.17213
 38 Re   -0.00509   -0.01959    0.01132
 39 O    -0.01498   -0.00476    0.02154
 40 O     0.01772   -0.00469    0.01961
 41 O     0.00237   -0.00685    0.04909
 42 O     0.00283   -0.00314   -0.00437
 43 Re    0.00159   -0.01230   -0.15173
 44 Re    0.00380    0.13521   -0.16770
 45 O    -0.12976   -0.13102    0.19155
 46 O     0.13183   -0.13714    0.19020
 47 O    -0.00150    0.02011    0.03603
 48 O     0.00005   -0.02886    0.12409
 49 Re   -0.00013   -0.05775   -2.94115
 50 Re   -0.00001    0.02744    1.93869
 51 O     3.38245    0.04218   -0.45144
 52 O    -3.38241    0.04216   -0.45147
 53 O    -0.00017   -0.01658    3.49653
 54 O     0.00005   -0.06736   -3.00047
 55 Re   -0.00024    0.06594   -0.16477
 56 Re    0.00119    0.03234   -0.44241
 57 O     3.42990    0.09534   -0.14996
 58 O    -3.42980    0.09534   -0.14921
 59 O     0.00020   -0.08527    2.61501
 60 O    -0.00029    0.03675   -0.00574
 61 Re    0.00132    0.04069    0.00333
 62 Re   -0.00381   -0.00105    0.00567
 63 O     0.00038   -0.01258    0.01116
 64 O     0.00129   -0.01207    0.01059
 65 O    -0.00140    0.03063   -0.06757
 66 O     0.00229    0.01137   -0.01274
 67 Re    0.00503   -0.00915   -0.07468
 68 Re    0.00649    0.10885    0.14680
 69 O    -0.00522   -0.00196   -0.00822
 70 O    -0.00971    0.01633   -0.01895
 71 O     0.00066    0.01534    0.09300
 72 N     0.02641   -0.21772   -0.71904
 73 N    -0.01748   -0.27471   -0.53054
 74 O     0.00498   -0.06104    0.01234

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.480265    1.472533   25.023333    ( 0.0000,  0.0000,  0.0000)
  73 N      3.479929    1.715434   26.111900    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486852    4.281788   24.434687    ( 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  23:18:29  -4.21   +inf  -607.065654    3      1      
iter:   2  23:22:30  -2.77  -2.61  -610.298192    3      1      
iter:   3  23:26:30  -3.07  -1.77  -606.998562    3      1      
iter:   4  23:30:31  -3.76  -3.30  -606.996486    3      1      
iter:   5  23:34:30  -4.28  -3.55  -606.995857    2      1      
iter:   6  23:38:32  -4.62  -3.90  -606.995575    2      1      
iter:   7  23:42:32  -4.93  -4.08  -606.995472    2      1      
iter:   8  23:46:33  -5.06  -4.21  -606.995849    2      1      
iter:   9  23:50:35  -5.72  -3.83  -606.995377    2      1      
iter:  10  23:54:33  -5.75  -3.89  -606.995383    2      1      
iter:  11  23:58:32  -6.14  -4.20  -606.995352    2      1      
iter:  12  00:02:31  -6.31  -4.26  -606.995327    2      1      
iter:  13  00:06:30  -6.44  -4.44  -606.995338    2      1      
iter:  14  00:10:30  -6.58  -4.56  -606.995406    2      1      
iter:  15  00:14:30  -7.00  -4.41  -606.995321    2      1      
iter:  16  00:18:27  -6.92  -4.50  -606.995384    2      1      
iter:  17  00:22:27  -7.08  -4.54  -606.995354    2      1      
iter:  18  00:26:26  -7.11  -4.70  -606.995364    2      1      
iter:  19  00:30:25  -7.21  -4.86  -606.995366    2      1      
iter:  20  00:34:24  -7.51  -4.94  -606.995366    2      1      

Converged after 20 iterations.

Dipole moment: (-56.483924, -37.013193, -0.119181) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +566.609409
Potential:     -658.907184
External:        +0.000000
XC:            -540.510338
Entropy (-ST):   -1.667485
Local:          +26.646489
--------------------------
Free energy:   -607.829109
Extrapolated:  -606.995366

Fermi level: -5.27161

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31750    0.13617
  0   307     -5.30657    0.13034
  0   308     -5.30328    0.12856
  0   309     -5.27040    0.11044

  1   306     -5.48470    0.39728
  1   307     -5.44286    0.37651
  1   308     -5.39764    0.34626
  1   309     -5.36669    0.32057



Forces in eV/Ang:
  0 O    -0.00013    0.00767    0.08565
  1 Re    0.00018    0.12084   -2.93791
  2 Re    0.00005   -0.02581    1.93754
  3 O     3.38299    0.00164   -0.48989
  4 O    -3.38304    0.00162   -0.48991
  5 O    -0.00032   -0.12531    3.48204
  6 O     0.00006    0.10488   -3.00992
  7 Re   -0.00055   -0.04377   -0.25895
  8 Re    0.00069    0.32730   -1.06489
  9 O     3.42799   -0.06715   -0.15884
 10 O    -3.42749   -0.06702   -0.15778
 11 O     0.00041    0.22076    2.73842
 12 O    -0.00118    0.02649    0.07923
 13 Re    0.00282   -0.23845    0.01641
 14 Re   -0.00508   -0.00040    0.01677
 15 O    -0.01067    0.00188    0.01311
 16 O     0.01438    0.00167    0.01186
 17 O     0.00269   -0.14104    0.94878
 18 O     0.00299   -0.00346   -0.02658
 19 Re   -0.00227   -0.00753   -0.09951
 20 Re   -0.00562    0.18898   -0.38735
 21 O    -0.03133    0.14782    0.22622
 22 O     0.03319    0.15304    0.22427
 23 O    -0.00097   -0.01949    0.11097
 24 O     0.00001    0.01684    0.11377
 25 Re    0.00019   -0.03457   -2.99576
 26 Re   -0.00009   -0.00378    2.04288
 27 O     3.38742   -0.04273   -0.45146
 28 O    -3.38740   -0.04269   -0.45153
 29 O    -0.00012    0.07545    3.45087
 30 O     0.00015   -0.02919   -3.05096
 31 Re   -0.00041   -0.03710   -0.22314
 32 Re    0.00067   -0.23467   -1.08131
 33 O     3.58441   -0.03503   -0.27011
 34 O    -3.58412   -0.03525   -0.26929
 35 O     0.00056   -0.03577    2.90290
 36 O    -0.00031   -0.08440    0.09375
 37 Re    0.00302    0.23414   -0.17124
 38 Re   -0.00507   -0.01951    0.01190
 39 O    -0.01471   -0.00470    0.02184
 40 O     0.01744   -0.00466    0.01992
 41 O     0.00240   -0.00733    0.04951
 42 O     0.00284   -0.00325   -0.00339
 43 Re    0.00165   -0.01255   -0.15325
 44 Re    0.00373    0.13558   -0.16496
 45 O    -0.12898   -0.13123    0.18683
 46 O     0.13084   -0.13742    0.18566
 47 O    -0.00154    0.02063    0.03399
 48 O     0.00004   -0.02888    0.12411
 49 Re   -0.00011   -0.05773   -2.94242
 50 Re   -0.00000    0.02740    1.93687
 51 O     3.38190    0.04219   -0.45232
 52 O    -3.38187    0.04217   -0.45234
 53 O    -0.00018   -0.01663    3.49561
 54 O     0.00005   -0.06722   -3.00359
 55 Re   -0.00026    0.06600   -0.16518
 56 Re    0.00120    0.03232   -0.44255
 57 O     3.43013    0.09531   -0.15020
 58 O    -3.43001    0.09531   -0.14944
 59 O     0.00020   -0.08532    2.61494
 60 O    -0.00029    0.03650   -0.00527
 61 Re    0.00136    0.04105    0.00317
 62 Re   -0.00380   -0.00085    0.00608
 63 O     0.00043   -0.01264    0.01158
 64 O     0.00124   -0.01213    0.01100
 65 O    -0.00137    0.02964   -0.06736
 66 O     0.00229    0.01098   -0.01265
 67 Re    0.00505   -0.00870   -0.07574
 68 Re    0.00632    0.11101    0.14359
 69 O    -0.00611   -0.00354   -0.00801
 70 O    -0.00886    0.01488   -0.01886
 71 O     0.00062    0.01499    0.09104
 72 N     0.02376   -0.14236   -0.43376
 73 N    -0.01785   -0.33507   -0.83015
 74 O     0.00300   -0.04186    0.01060

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.483599    1.469134   25.025953    ( 0.0000,  0.0000,  0.0000)
  73 N      3.474844    1.716668   26.111923    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486501    4.274322   24.435669    ( 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  00:44:49  -3.48   +inf  -607.039214    3      1      
iter:   2  00:48:50  -2.89  -2.68  -609.477828    3      1      
iter:   3  00:52:51  -3.19  -1.84  -606.995661    3      1      
iter:   4  00:56:53  -3.97  -3.57  -606.994657    2      1      
iter:   5  01:00:53  -4.40  -3.98  -606.994595    2      1      
iter:   6  01:04:51  -4.71  -4.07  -606.994402    2      1      
iter:   7  01:08:51  -5.06  -3.98  -606.994263    2      1      
iter:   8  01:12:55  -5.20  -4.24  -606.994144    2      1      
iter:   9  01:16:58  -5.80  -3.87  -606.994437    2      1      
iter:  10  01:21:00  -5.87  -3.93  -606.994123    2      1      
iter:  11  01:25:01  -5.98  -4.41  -606.994127    2      1      
iter:  12  01:29:02  -6.34  -4.51  -606.994129    2      1      
iter:  13  01:33:03  -6.53  -4.46  -606.994113    2      1      
iter:  14  01:37:06  -6.58  -4.46  -606.994075    2      1      
iter:  15  01:41:07  -6.95  -4.19  -606.994201    1      1      
iter:  16  01:45:10  -7.01  -4.35  -606.994118    2      1      
iter:  17  01:49:12  -7.03  -4.70  -606.994132    2      1      
iter:  18  01:53:14  -7.27  -4.75  -606.994132    1      1      
iter:  19  01:57:11  -7.55  -4.95  -606.994127    2      1      

Converged after 19 iterations.

Dipole moment: (-56.483466, -37.015838, -0.117342) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +566.813407
Potential:     -659.068277
External:        +0.000000
XC:            -540.552807
Entropy (-ST):   -1.667669
Local:          +26.647384
--------------------------
Free energy:   -607.827961
Extrapolated:  -606.994127

Fermi level: -5.26956

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31560    0.13625
  0   307     -5.30409    0.13011
  0   308     -5.30145    0.12868
  0   309     -5.26791    0.11020

  1   306     -5.48300    0.39743
  1   307     -5.44106    0.37666
  1   308     -5.39520    0.34596
  1   309     -5.36459    0.32053



Forces in eV/Ang:
  0 O    -0.00005    0.00761    0.08476
  1 Re    0.00020    0.12143   -2.93751
  2 Re    0.00005   -0.02585    1.93899
  3 O     3.38357    0.00163   -0.48993
  4 O    -3.38364    0.00162   -0.48996
  5 O    -0.00025   -0.12528    3.48320
  6 O     0.00006    0.10498   -3.00716
  7 Re   -0.00045   -0.04365   -0.25859
  8 Re    0.00073    0.32722   -1.06456
  9 O     3.42797   -0.06717   -0.15930
 10 O    -3.42766   -0.06700   -0.15820
 11 O     0.00039    0.22058    2.73890
 12 O    -0.00102    0.02600    0.08013
 13 Re    0.00297   -0.23904    0.01736
 14 Re   -0.00496   -0.00018    0.01759
 15 O    -0.01083    0.00185    0.01279
 16 O     0.01430    0.00168    0.01161
 17 O    -0.00031   -0.13752    0.94961
 18 O     0.00285   -0.00405   -0.02627
 19 Re   -0.00177   -0.00776   -0.09844
 20 Re    0.00801    0.17281   -0.40396
 21 O    -0.03256    0.14926    0.23018
 22 O     0.03340    0.15396    0.22955
 23 O    -0.00070   -0.01943    0.11261
 24 O     0.00003    0.01692    0.11305
 25 Re    0.00007   -0.03489   -2.99526
 26 Re   -0.00008   -0.00379    2.04438
 27 O     3.38799   -0.04271   -0.45151
 28 O    -3.38798   -0.04268   -0.45157
 29 O    -0.00012    0.07574    3.45159
 30 O     0.00014   -0.02920   -3.04829
 31 Re   -0.00038   -0.03708   -0.22276
 32 Re    0.00050   -0.23531   -1.08092
 33 O     3.58428   -0.03503   -0.27054
 34 O    -3.58400   -0.03515   -0.26975
 35 O     0.00056   -0.03574    2.90346
 36 O    -0.00043   -0.08401    0.09494
 37 Re    0.00261    0.23752   -0.16902
 38 Re   -0.00500   -0.01938    0.01307
 39 O    -0.01468   -0.00467    0.02100
 40 O     0.01738   -0.00477    0.01911
 41 O     0.00260   -0.01057    0.04671
 42 O     0.00287   -0.00325   -0.00367
 43 Re    0.00202   -0.01209   -0.14946
 44 Re    0.00343    0.13794   -0.15027
 45 O    -0.12849   -0.13641    0.18648
 46 O     0.12948   -0.14344    0.18665
 47 O    -0.00178    0.02015    0.03591
 48 O    -0.00004   -0.02887    0.12358
 49 Re    0.00000   -0.05800   -2.94197
 50 Re    0.00001    0.02742    1.93839
 51 O     3.38251    0.04218   -0.45238
 52 O    -3.38247    0.04217   -0.45241
 53 O    -0.00023   -0.01690    3.49631
 54 O     0.00003   -0.06727   -3.00092
 55 Re   -0.00032    0.06593   -0.16495
 56 Re    0.00126    0.03287   -0.44212
 57 O     3.43003    0.09529   -0.15069
 58 O    -3.42978    0.09527   -0.14988
 59 O     0.00019   -0.08511    2.61527
 60 O    -0.00031    0.03708   -0.00456
 61 Re    0.00151    0.04059    0.00085
 62 Re   -0.00377   -0.00135    0.00725
 63 O     0.00053   -0.01266    0.01107
 64 O     0.00117   -0.01213    0.01044
 65 O    -0.00122    0.02994   -0.06626
 66 O     0.00232    0.01130   -0.01267
 67 Re    0.00521   -0.00888   -0.07494
 68 Re    0.00551    0.11172    0.14979
 69 O    -0.01114   -0.00930    0.00227
 70 O    -0.00404    0.00981   -0.00927
 71 O     0.00049    0.01582    0.09322
 72 N    -0.01376   -0.12722   -0.61347
 73 N     0.00874   -0.26053   -0.61904
 74 O     0.00216    0.06012   -0.00497

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.483243    1.469704   25.025591    ( 0.0000,  0.0000,  0.0000)
  73 N      3.475050    1.716960   26.112085    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486502    4.275246   24.435562    ( 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  02:10:18  -4.43   +inf  -607.073634    3      1      
iter:   2  02:14:17  -2.72  -2.58  -610.700683    3      1      
iter:   3  02:18:15  -3.05  -1.75  -607.001754    3      1      
iter:   4  02:22:13  -3.68  -3.14  -606.994956    3      1      
iter:   5  02:26:12  -4.26  -3.54  -606.994371    2      1      
iter:   6  02:30:11  -4.62  -4.15  -606.994287    2      1      
iter:   7  02:34:10  -4.92  -4.34  -606.994256    2      1      
iter:   8  02:38:12  -5.26  -4.60  -606.994179    2      1      
iter:   9  02:42:12  -5.58  -4.70  -606.994198    1      1      
iter:  10  02:46:11  -5.92  -4.65  -606.994134    2      1      
iter:  11  02:50:11  -6.22  -4.64  -606.994135    2      1      
iter:  12  02:54:11  -6.44  -4.60  -606.994134    2      1      
iter:  13  02:58:11  -6.65  -4.79  -606.994133    2      1      
iter:  14  03:02:10  -6.89  -4.95  -606.994130    2      1      
iter:  15  03:06:08  -7.05  -5.02  -606.994146    1      1      
iter:  16  03:10:07  -7.36  -4.99  -606.994117    2      1      
iter:  17  03:14:07  -7.46  -4.86  -606.994125    2      1      

Converged after 17 iterations.

Dipole moment: (-56.483539, -37.014880, -0.117923) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +566.772694
Potential:     -659.039508
External:        +0.000000
XC:            -540.540461
Entropy (-ST):   -1.667613
Local:          +26.646958
--------------------------
Free energy:   -607.827931
Extrapolated:  -606.994125

Fermi level: -5.27021

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31617    0.13620
  0   307     -5.30493    0.13021
  0   308     -5.30199    0.12862
  0   309     -5.26876    0.11030

  1   306     -5.48351    0.39736
  1   307     -5.44159    0.37659
  1   308     -5.39602    0.34608
  1   309     -5.36527    0.32054



Forces in eV/Ang:
  0 O    -0.00006    0.00765    0.08533
  1 Re    0.00020    0.12126   -2.93730
  2 Re    0.00005   -0.02583    1.93825
  3 O     3.38324    0.00163   -0.48947
  4 O    -3.38331    0.00162   -0.48950
  5 O    -0.00025   -0.12534    3.48275
  6 O     0.00006    0.10501   -3.00866
  7 Re   -0.00046   -0.04370   -0.25859
  8 Re    0.00073    0.32715   -1.06463
  9 O     3.42796   -0.06717   -0.15881
 10 O    -3.42762   -0.06701   -0.15772
 11 O     0.00039    0.22073    2.73845
 12 O    -0.00105    0.02601    0.07936
 13 Re    0.00299   -0.23924    0.01729
 14 Re   -0.00498   -0.00042    0.01689
 15 O    -0.01096    0.00189    0.01325
 16 O     0.01445    0.00174    0.01204
 17 O    -0.00051   -0.13807    0.95039
 18 O     0.00287   -0.00367   -0.02644
 19 Re   -0.00190   -0.00790   -0.09888
 20 Re    0.00784    0.17549   -0.40219
 21 O    -0.03243    0.14898    0.22859
 22 O     0.03320    0.15351    0.22732
 23 O    -0.00096   -0.01964    0.11206
 24 O     0.00003    0.01689    0.11359
 25 Re    0.00008   -0.03482   -2.99507
 26 Re   -0.00008   -0.00381    2.04356
 27 O     3.38766   -0.04272   -0.45106
 28 O    -3.38764   -0.04269   -0.45112
 29 O    -0.00012    0.07568    3.45124
 30 O     0.00014   -0.02917   -3.04981
 31 Re   -0.00039   -0.03711   -0.22275
 32 Re    0.00053   -0.23508   -1.08098
 33 O     3.58430   -0.03505   -0.27004
 34 O    -3.58402   -0.03518   -0.26925
 35 O     0.00055   -0.03580    2.90290
 36 O    -0.00044   -0.08412    0.09409
 37 Re    0.00266    0.23715   -0.16963
 38 Re   -0.00501   -0.01958    0.01219
 39 O    -0.01481   -0.00466    0.02177
 40 O     0.01750   -0.00476    0.01988
 41 O     0.00253   -0.01044    0.04688
 42 O     0.00285   -0.00353   -0.00379
 43 Re    0.00200   -0.01169   -0.15137
 44 Re    0.00314    0.13092   -0.15326
 45 O    -0.12887   -0.13511    0.18571
 46 O     0.12973   -0.14172    0.18528
 47 O    -0.00165    0.02029    0.03497
 48 O    -0.00003   -0.02887    0.12400
 49 Re   -0.00001   -0.05790   -2.94176
 50 Re    0.00000    0.02744    1.93763
 51 O     3.38218    0.04219   -0.45192
 52 O    -3.38214    0.04218   -0.45194
 53 O    -0.00023   -0.01679    3.49586
 54 O     0.00004   -0.06737   -3.00246
 55 Re   -0.00032    0.06597   -0.16497
 56 Re    0.00126    0.03274   -0.44240
 57 O     3.43005    0.09531   -0.15018
 58 O    -3.42982    0.09530   -0.14937
 59 O     0.00019   -0.08523    2.61490
 60 O    -0.00032    0.03690   -0.00518
 61 Re    0.00150    0.04062    0.00102
 62 Re   -0.00377   -0.00090    0.00637
 63 O     0.00048   -0.01272    0.01170
 64 O     0.00123   -0.01220    0.01107
 65 O    -0.00119    0.02960   -0.06705
 66 O     0.00231    0.01122   -0.01278
 67 Re    0.00528   -0.00885   -0.07594
 68 Re    0.00561    0.11374    0.14695
 69 O    -0.01008   -0.00836   -0.00051
 70 O    -0.00506    0.01066   -0.01196
 71 O     0.00055    0.01565    0.09252
 72 N    -0.00359   -0.13772   -0.55144
 73 N    -0.00516   -0.28382   -0.69141
 74 O     0.00089    0.03141    0.00128

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.483875    1.469351   25.025801    ( 0.0000,  0.0000,  0.0000)
  73 N      3.473160    1.718241   26.112639    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486340    4.274018   24.435795    ( 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  03:39:36  -4.53   +inf  -607.004626    3      1      
iter:   2  03:43:35  -3.62  -3.02  -607.462086    3      1      
iter:   3  03:47:37  -3.87  -2.18  -606.996347    3      1      
iter:   4  03:51:35  -4.43  -3.27  -606.993325    3      1      
iter:   5  03:55:34  -5.05  -4.38  -606.993230    2      1      
iter:   6  03:59:34  -5.41  -4.44  -606.993207    2      1      
iter:   7  04:03:33  -5.75  -4.60  -606.993211    2      1      
iter:   8  04:07:32  -5.96  -4.54  -606.993314    2      1      
iter:   9  04:11:33  -6.58  -4.36  -606.993198    2      1      
iter:  10  04:15:34  -6.69  -4.45  -606.993216    2      1      
iter:  11  04:19:35  -7.04  -4.80  -606.993218    2      1      
iter:  12  04:23:35  -7.20  -4.85  -606.993223    2      1      
iter:  13  04:27:35  -7.36  -5.11  -606.993224    2      1      
iter:  14  04:31:33  -7.42  -5.07  -606.993251    2      1      

Converged after 14 iterations.

Dipole moment: (-56.483402, -37.014200, -0.118015) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +566.639766
Potential:     -658.932268
External:        +0.000000
XC:            -540.514099
Entropy (-ST):   -1.667594
Local:          +26.647147
--------------------------
Free energy:   -607.827048
Extrapolated:  -606.993251

Fermi level: -5.27057

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31642    0.13614
  0   307     -5.30553    0.13034
  0   308     -5.30219    0.12853
  0   309     -5.26939    0.11045

  1   306     -5.48363    0.39726
  1   307     -5.44177    0.37648
  1   308     -5.39658    0.34624
  1   309     -5.36564    0.32056



Forces in eV/Ang:
  0 O    -0.00004    0.00765    0.08577
  1 Re    0.00020    0.12115   -2.93827
  2 Re    0.00005   -0.02580    1.93716
  3 O     3.38289    0.00163   -0.48993
  4 O    -3.38296    0.00162   -0.48996
  5 O    -0.00023   -0.12527    3.48201
  6 O     0.00005    0.10480   -3.00993
  7 Re   -0.00044   -0.04364   -0.25910
  8 Re    0.00074    0.32687   -1.06523
  9 O     3.42792   -0.06719   -0.15918
 10 O    -3.42764   -0.06701   -0.15808
 11 O     0.00038    0.22078    2.73800
 12 O    -0.00101    0.02586    0.07849
 13 Re    0.00304   -0.23949    0.01699
 14 Re   -0.00495   -0.00066    0.01603
 15 O    -0.01100    0.00189    0.01301
 16 O     0.01444    0.00175    0.01181
 17 O    -0.00139   -0.13751    0.95044
 18 O     0.00284   -0.00353   -0.02690
 19 Re   -0.00181   -0.00763   -0.09881
 20 Re    0.01180    0.17455   -0.40125
 21 O    -0.03186    0.14882    0.22746
 22 O     0.03244    0.15330    0.22666
 23 O    -0.00094   -0.01994    0.11223
 24 O     0.00003    0.01691    0.11402
 25 Re    0.00005   -0.03485   -2.99611
 26 Re   -0.00008   -0.00381    2.04248
 27 O     3.38733   -0.04272   -0.45151
 28 O    -3.38732   -0.04269   -0.45158
 29 O    -0.00012    0.07564    3.45042
 30 O     0.00014   -0.02912   -3.05104
 31 Re   -0.00038   -0.03716   -0.22326
 32 Re    0.00049   -0.23487   -1.08148
 33 O     3.58426   -0.03505   -0.27040
 34 O    -3.58398   -0.03515   -0.26962
 35 O     0.00055   -0.03579    2.90234
 36 O    -0.00047   -0.08417    0.09333
 37 Re    0.00255    0.23742   -0.17019
 38 Re   -0.00499   -0.01946    0.01161
 39 O    -0.01476   -0.00475    0.02161
 40 O     0.01745   -0.00487    0.01972
 41 O     0.00257   -0.01115    0.04749
 42 O     0.00286   -0.00334   -0.00345
 43 Re    0.00211   -0.01072   -0.15351
 44 Re    0.00311    0.13204   -0.14981
 45 O    -0.12834   -0.13536    0.18418
 46 O     0.12894   -0.14236    0.18405
 47 O    -0.00175    0.02075    0.03462
 48 O    -0.00005   -0.02890    0.12443
 49 Re    0.00002   -0.05777   -2.94274
 50 Re    0.00001    0.02741    1.93652
 51 O     3.38184    0.04219   -0.45237
 52 O    -3.38180    0.04218   -0.45239
 53 O    -0.00024   -0.01682    3.49531
 54 O     0.00004   -0.06724   -3.00371
 55 Re   -0.00033    0.06600   -0.16542
 56 Re    0.00127    0.03277   -0.44282
 57 O     3.43002    0.09530   -0.15055
 58 O    -3.42976    0.09529   -0.14972
 59 O     0.00018   -0.08532    2.61428
 60 O    -0.00033    0.03691   -0.00551
 61 Re    0.00152    0.04098    0.00015
 62 Re   -0.00376   -0.00068    0.00590
 63 O     0.00046   -0.01262    0.01156
 64 O     0.00125   -0.01210    0.01093
 65 O    -0.00114    0.02854   -0.06824
 66 O     0.00232    0.01066   -0.01303
 67 Re    0.00536   -0.00912   -0.07736
 68 Re    0.00537    0.11504    0.14833
 69 O    -0.01038   -0.00987    0.00031
 70 O    -0.00488    0.00947   -0.01152
 71 O     0.00050    0.01565    0.09279
 72 N    -0.00916   -0.11568   -0.46698
 73 N     0.00604   -0.29372   -0.78036
 74 O     0.00176    0.03907   -0.00563

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.485097    1.468672   25.027421    ( 0.0000,  0.0000,  0.0000)
  73 N      3.470086    1.719966   26.112323    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486101    4.271412   24.436183    ( 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  04:53:57  -3.97   +inf  -607.069333    3      1      
iter:   2  04:57:54  -2.69  -2.57  -611.070202    3      1      
iter:   3  05:01:57  -3.00  -1.74  -606.995708    3      1      
iter:   4  05:05:58  -3.75  -3.34  -606.992639    2      1      
iter:   5  05:09:58  -4.19  -3.85  -606.992620    2      1      
iter:   6  05:13:59  -4.55  -3.94  -606.992502    2      1      
iter:   7  05:18:01  -4.88  -3.99  -606.992200    2      1      
iter:   8  05:21:58  -5.14  -4.32  -606.992044    2      1      
iter:   9  05:26:00  -5.64  -4.30  -606.992403    2      1      
iter:  10  05:30:01  -5.77  -3.89  -606.992026    2      1      
iter:  11  05:34:02  -5.95  -4.41  -606.992009    2      1      
iter:  12  05:38:03  -6.26  -4.50  -606.992022    2      1      
iter:  13  05:42:04  -6.43  -4.35  -606.991974    2      1      
iter:  14  05:46:03  -6.60  -4.57  -606.991935    2      1      
iter:  15  05:50:02  -6.95  -4.74  -606.991991    2      1      
iter:  16  05:54:04  -6.95  -4.53  -606.991919    2      1      
iter:  17  05:58:03  -7.02  -4.70  -606.991939    2      1      
iter:  18  06:02:04  -7.20  -4.77  -606.991958    2      1      
iter:  19  06:05:17  -7.43  -4.90  -606.991947    2      1      

Converged after 19 iterations.

Dipole moment: (-56.483215, -37.015420, -0.116852) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +566.834313
Potential:     -659.086762
External:        +0.000000
XC:            -540.553565
Entropy (-ST):   -1.667713
Local:          +26.647924
--------------------------
Free energy:   -607.825803
Extrapolated:  -606.991947

Fermi level: -5.26907

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31506    0.13622
  0   307     -5.30365    0.13014
  0   308     -5.30091    0.12865
  0   309     -5.26749    0.11023

  1   306     -5.48245    0.39740
  1   307     -5.44053    0.37664
  1   308     -5.39473    0.34598
  1   309     -5.36409    0.32052



Forces in eV/Ang:
  0 O    -0.00000    0.00761    0.08479
  1 Re    0.00021    0.12151   -2.93735
  2 Re    0.00005   -0.02585    1.93925
  3 O     3.38336    0.00162   -0.48992
  4 O    -3.38344    0.00162   -0.48995
  5 O    -0.00020   -0.12523    3.48327
  6 O     0.00005    0.10495   -3.00736
  7 Re   -0.00039   -0.04365   -0.25874
  8 Re    0.00076    0.32702   -1.06492
  9 O     3.42795   -0.06720   -0.15931
 10 O    -3.42774   -0.06701   -0.15819
 11 O     0.00037    0.22060    2.73884
 12 O    -0.00094    0.02579    0.08010
 13 Re    0.00309   -0.23979    0.01782
 14 Re   -0.00489   -0.00032    0.01714
 15 O    -0.01100    0.00186    0.01278
 16 O     0.01434    0.00174    0.01161
 17 O    -0.00271   -0.13613    0.95192
 18 O     0.00278   -0.00401   -0.02611
 19 Re   -0.00158   -0.00769   -0.09872
 20 Re    0.01766    0.16707   -0.41409
 21 O    -0.03301    0.15005    0.23015
 22 O     0.03307    0.15421    0.22970
 23 O    -0.00083   -0.01979    0.11259
 24 O     0.00004    0.01695    0.11315
 25 Re   -0.00000   -0.03499   -2.99508
 26 Re   -0.00007   -0.00380    2.04463
 27 O     3.38778   -0.04270   -0.45149
 28 O    -3.38778   -0.04267   -0.45156
 29 O    -0.00012    0.07580    3.45152
 30 O     0.00013   -0.02918   -3.04845
 31 Re   -0.00036   -0.03709   -0.22292
 32 Re    0.00042   -0.23537   -1.08120
 33 O     3.58425   -0.03503   -0.27054
 34 O    -3.58396   -0.03509   -0.26977
 35 O     0.00055   -0.03573    2.90340
 36 O    -0.00053   -0.08408    0.09492
 37 Re    0.00234    0.23894   -0.16896
 38 Re   -0.00495   -0.01943    0.01280
 39 O    -0.01464   -0.00467    0.02102
 40 O     0.01732   -0.00485    0.01915
 41 O     0.00270   -0.01227    0.04599
 42 O     0.00286   -0.00334   -0.00330
 43 Re    0.00235   -0.01138   -0.15055
 44 Re    0.00279    0.13355   -0.14114
 45 O    -0.12843   -0.13754    0.18528
 46 O     0.12852   -0.14491    0.18546
 47 O    -0.00183    0.02033    0.03551
 48 O    -0.00009   -0.02888    0.12367
 49 Re    0.00007   -0.05797   -2.94180
 50 Re    0.00001    0.02743    1.93865
 51 O     3.38231    0.04217   -0.45237
 52 O    -3.38226    0.04216   -0.45239
 53 O    -0.00026   -0.01698    3.49630
 54 O     0.00003   -0.06728   -3.00110
 55 Re   -0.00036    0.06595   -0.16514
 56 Re    0.00130    0.03307   -0.44232
 57 O     3.43002    0.09528   -0.15070
 58 O    -3.42969    0.09526   -0.14985
 59 O     0.00018   -0.08514    2.61516
 60 O    -0.00033    0.03725   -0.00453
 61 Re    0.00157    0.04062   -0.00023
 62 Re   -0.00375   -0.00121    0.00691
 63 O     0.00058   -0.01267    0.01113
 64 O     0.00114   -0.01214    0.01048
 65 O    -0.00106    0.02958   -0.06664
 66 O     0.00232    0.01111   -0.01260
 67 Re    0.00550   -0.00904   -0.07619
 68 Re    0.00496    0.11447    0.14960
 69 O    -0.01267   -0.01165    0.00507
 70 O    -0.00275    0.00812   -0.00716
 71 O     0.00046    0.01597    0.09323
 72 N    -0.02260   -0.13473   -0.60597
 73 N     0.04107   -0.25344   -0.60438
 74 O     0.00457    0.06402   -0.01770

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.485598    1.468687   25.028538    ( 0.0000,  0.0000,  0.0000)
  73 N      3.468518    1.721401   26.112021    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486012    4.270189   24.436208    ( 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  06:13:07  -4.46   +inf  -607.011875    2      1      
iter:   2  06:16:12  -3.30  -2.88  -607.974145    3      1      
iter:   3  06:19:16  -3.55  -2.03  -606.991515    3      1      
iter:   4  06:22:20  -4.28  -3.75  -606.991302    2      1      
iter:   5  06:25:24  -4.78  -3.99  -606.991174    2      1      
iter:   6  06:28:28  -5.13  -4.31  -606.991020    2      1      
iter:   7  06:31:32  -5.41  -4.40  -606.990984    2      1      
iter:   8  06:34:36  -5.84  -4.35  -606.990852    2      1      
iter:   9  06:37:40  -6.01  -4.34  -606.990963    2      1      
iter:  10  06:40:44  -6.33  -4.39  -606.990906    2      1      
iter:  11  06:43:48  -6.58  -4.77  -606.990896    2      1      
iter:  12  06:46:52  -6.90  -4.85  -606.990902    2      1      
iter:  13  06:49:56  -7.08  -4.83  -606.990895    2      1      
iter:  14  06:53:00  -7.16  -4.93  -606.990857    2      1      
iter:  15  06:56:04  -7.47  -4.56  -606.990899    2      1      

Converged after 15 iterations.

Dipole moment: (-56.483096, -37.015721, -0.115520) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +567.060094
Potential:     -659.274577
External:        +0.000000
XC:            -540.591608
Entropy (-ST):   -1.667648
Local:          +26.649017
--------------------------
Free energy:   -607.824723
Extrapolated:  -606.990899

Fermi level: -5.26807

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31398    0.13618
  0   307     -5.30286    0.13024
  0   308     -5.29979    0.12859
  0   309     -5.26671    0.11035

  1   306     -5.48129    0.39733
  1   307     -5.43935    0.37653
  1   308     -5.39387    0.34608
  1   309     -5.36312    0.32054



Forces in eV/Ang:
  0 O     0.00001    0.00766    0.08563
  1 Re    0.00022    0.12138   -2.93782
  2 Re    0.00005   -0.02582    1.93695
  3 O     3.38325    0.00162   -0.48987
  4 O    -3.38333    0.00162   -0.48990
  5 O    -0.00018   -0.12531    3.48211
  6 O     0.00005    0.10490   -3.00904
  7 Re   -0.00038   -0.04361   -0.25833
  8 Re    0.00077    0.32673   -1.06511
  9 O     3.42791   -0.06720   -0.15904
 10 O    -3.42774   -0.06701   -0.15792
 11 O     0.00036    0.22082    2.73823
 12 O    -0.00091    0.02572    0.07929
 13 Re    0.00314   -0.24049    0.01775
 14 Re   -0.00488   -0.00059    0.01583
 15 O    -0.01120    0.00190    0.01293
 16 O     0.01448    0.00180    0.01176
 17 O    -0.00363   -0.13599    0.95365
 18 O     0.00275   -0.00372   -0.02693
 19 Re   -0.00156   -0.00773   -0.09921
 20 Re    0.02114    0.16464   -0.42582
 21 O    -0.03287    0.15025    0.23027
 22 O     0.03268    0.15420    0.22986
 23 O    -0.00092   -0.02018    0.11289
 24 O     0.00004    0.01693    0.11399
 25 Re   -0.00002   -0.03500   -2.99559
 26 Re   -0.00007   -0.00382    2.04225
 27 O     3.38768   -0.04271   -0.45145
 28 O    -3.38768   -0.04269   -0.45152
 29 O    -0.00012    0.07580    3.45033
 30 O     0.00013   -0.02910   -3.05024
 31 Re   -0.00036   -0.03714   -0.22249
 32 Re    0.00039   -0.23513   -1.08141
 33 O     3.58418   -0.03507   -0.27021
 34 O    -3.58389   -0.03511   -0.26946
 35 O     0.00055   -0.03580    2.90258
 36 O    -0.00056   -0.08429    0.09425
 37 Re    0.00227    0.23983   -0.17000
 38 Re   -0.00494   -0.01954    0.01150
 39 O    -0.01486   -0.00470    0.02135
 40 O     0.01752   -0.00492    0.01949
 41 O     0.00269   -0.01310    0.04564
 42 O     0.00285   -0.00338   -0.00357
 43 Re    0.00241   -0.01021   -0.15319
 44 Re    0.00254    0.13171   -0.14884
 45 O    -0.12870   -0.13850    0.18430
 46 O     0.12852   -0.14588    0.18453
 47 O    -0.00182    0.02070    0.03563
 48 O    -0.00010   -0.02890    0.12444
 49 Re    0.00009   -0.05784   -2.94225
 50 Re    0.00001    0.02743    1.93633
 51 O     3.38221    0.04218   -0.45231
 52 O    -3.38217    0.04218   -0.45234
 53 O    -0.00027   -0.01693    3.49512
 54 O     0.00003   -0.06735   -3.00291
 55 Re   -0.00038    0.06595   -0.16476
 56 Re    0.00131    0.03309   -0.44277
 57 O     3.42996    0.09530   -0.15039
 58 O    -3.42962    0.09528   -0.14953
 59 O     0.00017   -0.08533    2.61442
 60 O    -0.00034    0.03735   -0.00538
 61 Re    0.00160    0.04069   -0.00138
 62 Re   -0.00375   -0.00080    0.00579
 63 O     0.00048   -0.01266    0.01151
 64 O     0.00124   -0.01213    0.01085
 65 O    -0.00101    0.02868   -0.06866
 66 O     0.00232    0.01074   -0.01330
 67 Re    0.00557   -0.00939   -0.07756
 68 Re    0.00482    0.11696    0.14976
 69 O    -0.01287   -0.01255    0.00538
 70 O    -0.00258    0.00733   -0.00699
 71 O     0.00045    0.01590    0.09370
 72 N    -0.02479   -0.16033   -0.70511
 73 N     0.05766   -0.23465   -0.49191
 74 O     0.00438    0.06105   -0.01315

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488684    1.468295   25.032927    ( 0.0000,  0.0000,  0.0000)
  73 N      3.458927    1.731425   26.113267    ( 0.0000,  0.0000,  0.0000)
  74 O      3.485473    4.262152   24.436512    ( 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  07:29:01  -3.13   +inf  -606.985421    2      1      
iter:   2  07:32:05  -3.64  -3.20  -607.180564    3      1      
iter:   3  07:35:10  -3.96  -2.38  -606.983709    2      1      
iter:   4  07:38:13  -4.52  -3.55  -606.983103    2      1      
iter:   5  07:41:17  -4.91  -3.95  -606.982742    2      1      
iter:   6  07:44:21  -5.01  -4.10  -606.982584    2      1      
iter:   7  07:47:24  -5.45  -4.21  -606.982653    2      1      
iter:   8  07:50:29  -5.58  -4.32  -606.982743    2      1      
iter:   9  07:53:33  -5.96  -3.82  -606.982975    2      1      
iter:  10  07:56:37  -6.32  -4.04  -606.982809    2      1      
iter:  11  07:59:41  -6.64  -4.58  -606.982807    2      1      
iter:  12  08:02:45  -6.80  -4.59  -606.982773    2      1      
iter:  13  08:05:50  -7.20  -4.82  -606.982743    2      1      
iter:  14  08:08:54  -7.38  -4.98  -606.982772    2      1      
iter:  15  08:11:58  -7.35  -4.75  -606.982725    2      1      
iter:  16  08:15:02  -7.83  -4.79  -606.982750    2      1      

Converged after 16 iterations.

Dipole moment: (-56.482462, -37.015014, -0.112676) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +567.239591
Potential:     -659.426082
External:        +0.000000
XC:            -540.612611
Entropy (-ST):   -1.667682
Local:          +26.650192
--------------------------
Free energy:   -607.816591
Extrapolated:  -606.982750

Fermi level: -5.26539

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31125    0.13615
  0   307     -5.30018    0.13025
  0   308     -5.29706    0.12856
  0   309     -5.26406    0.11037

  1   306     -5.47855    0.39731
  1   307     -5.43671    0.37656
  1   308     -5.39113    0.34603
  1   309     -5.36042    0.32052



Forces in eV/Ang:
  0 O     0.00012    0.00765    0.08507
  1 Re    0.00024    0.12182   -2.93756
  2 Re    0.00004   -0.02581    1.93763
  3 O     3.38288    0.00160   -0.48975
  4 O    -3.38300    0.00162   -0.48979
  5 O    -0.00008   -0.12519    3.48302
  6 O     0.00003    0.10476   -3.00906
  7 Re   -0.00026   -0.04349   -0.25897
  8 Re    0.00082    0.32621   -1.06520
  9 O     3.42807   -0.06721   -0.15940
 10 O    -3.42812   -0.06697   -0.15822
 11 O     0.00033    0.22086    2.73837
 12 O    -0.00077    0.02534    0.07961
 13 Re    0.00326   -0.24270    0.01918
 14 Re   -0.00471   -0.00065    0.01554
 15 O    -0.01164    0.00196    0.01291
 16 O     0.01465    0.00189    0.01180
 17 O    -0.00799   -0.13302    0.95878
 18 O     0.00259   -0.00364   -0.02654
 19 Re   -0.00110   -0.00821   -0.09993
 20 Re    0.03900    0.15126   -0.45326
 21 O    -0.03402    0.15218    0.23033
 22 O     0.03237    0.15502    0.23057
 23 O    -0.00075   -0.01972    0.11387
 24 O     0.00006    0.01702    0.11361
 25 Re   -0.00016   -0.03536   -2.99530
 26 Re   -0.00006   -0.00385    2.04302
 27 O     3.38732   -0.04269   -0.45135
 28 O    -3.38734   -0.04268   -0.45141
 29 O    -0.00012    0.07602    3.45064
 30 O     0.00012   -0.02905   -3.05032
 31 Re   -0.00032   -0.03714   -0.22295
 32 Re    0.00020   -0.23542   -1.08125
 33 O     3.58424   -0.03508   -0.27053
 34 O    -3.58396   -0.03499   -0.26980
 35 O     0.00055   -0.03583    2.90256
 36 O    -0.00075   -0.08440    0.09488
 37 Re    0.00170    0.24462   -0.16943
 38 Re   -0.00484   -0.01966    0.01163
 39 O    -0.01485   -0.00466    0.02098
 40 O     0.01749   -0.00505    0.01913
 41 O     0.00285   -0.01689    0.04313
 42 O     0.00290   -0.00372   -0.00280
 43 Re    0.00292   -0.00912   -0.15367
 44 Re    0.00171    0.12341   -0.16942
 45 O    -0.12888   -0.14388    0.18110
 46 O     0.12729   -0.15167    0.18224
 47 O    -0.00180    0.02039    0.03620
 48 O    -0.00020   -0.02894    0.12414
 49 Re    0.00022   -0.05791   -2.94195
 50 Re    0.00002    0.02744    1.93711
 51 O     3.38188    0.04219   -0.45220
 52 O    -3.38183    0.04219   -0.45223
 53 O    -0.00034   -0.01726    3.49567
 54 O     0.00002   -0.06729   -3.00303
 55 Re   -0.00046    0.06590   -0.16537
 56 Re    0.00138    0.03364   -0.44233
 57 O     3.43005    0.09526   -0.15078
 58 O    -3.42955    0.09522   -0.14985
 59 O     0.00015   -0.08532    2.61436
 60 O    -0.00037    0.03792   -0.00509
 61 Re    0.00177    0.04051   -0.00428
 62 Re   -0.00371   -0.00077    0.00590
 63 O     0.00056   -0.01274    0.01151
 64 O     0.00119   -0.01219    0.01080
 65 O    -0.00076    0.02792   -0.06784
 66 O     0.00234    0.01056   -0.01302
 67 Re    0.00599   -0.00899   -0.08018
 68 Re    0.00377    0.12351    0.15014
 69 O    -0.01671   -0.01872    0.01164
 70 O     0.00097    0.00194   -0.00152
 71 O     0.00039    0.01626    0.09500
 72 N    -0.06044   -0.13827   -0.72576
 73 N     0.11264   -0.25336   -0.42966
 74 O     0.00538    0.04944    0.00282

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.486248    1.469461   25.030337    ( 0.0000,  0.0000,  0.0000)
  73 N      3.465194    1.726302   26.112822    ( 0.0000,  0.0000,  0.0000)
  74 O      3.485886    4.267262   24.436247    ( 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  09:05:08  -3.53   +inf  -606.992528    2      1      
iter:   2  09:08:35  -3.65  -3.11  -607.335183    3      1      
iter:   3  09:12:01  -3.94  -2.26  -606.987457    2      1      
iter:   4  09:15:28  -4.63  -3.85  -606.987433    2      1      
iter:   5  09:18:54  -5.02  -4.10  -606.987332    2      1      
iter:   6  09:22:20  -5.28  -4.31  -606.987302    2      1      
iter:   7  09:25:47  -5.58  -4.50  -606.987334    2      1      
iter:   8  09:29:12  -5.91  -4.59  -606.987287    2      1      
iter:   9  09:32:40  -6.41  -4.32  -606.987589    2      1      
iter:  10  09:36:05  -6.44  -3.98  -606.987414    2      1      
iter:  11  09:39:32  -6.65  -4.26  -606.987315    2      1      
iter:  12  09:42:58  -7.02  -4.54  -606.987329    2      1      
iter:  13  09:46:24  -7.27  -4.81  -606.987339    2      1      
iter:  14  09:49:50  -7.51  -4.84  -606.987320    2      1      

Converged after 14 iterations.

Dipole moment: (-56.482879, -37.014814, -0.114607) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +567.096900
Potential:     -659.304965
External:        +0.000000
XC:            -540.592809
Entropy (-ST):   -1.667689
Local:          +26.647398
--------------------------
Free energy:   -607.821164
Extrapolated:  -606.987320

Fermi level: -5.26708

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31297    0.13616
  0   307     -5.30181    0.13021
  0   308     -5.29878    0.12857
  0   309     -5.26566    0.11032

  1   306     -5.48038    0.39736
  1   307     -5.43845    0.37658
  1   308     -5.39282    0.34603
  1   309     -5.36211    0.32052



Forces in eV/Ang:
  0 O     0.00003    0.00760    0.08434
  1 Re    0.00022    0.12157   -2.93647
  2 Re    0.00005   -0.02580    1.93960
  3 O     3.38327    0.00161   -0.48890
  4 O    -3.38337    0.00162   -0.48893
  5 O    -0.00014   -0.12517    3.48404
  6 O     0.00004    0.10484   -3.00787
  7 Re   -0.00035   -0.04358   -0.25848
  8 Re    0.00078    0.32661   -1.06402
  9 O     3.42786   -0.06723   -0.15876
 10 O    -3.42772   -0.06702   -0.15762
 11 O     0.00035    0.22069    2.73860
 12 O    -0.00093    0.02565    0.08016
 13 Re    0.00318   -0.24131    0.01884
 14 Re   -0.00484   -0.00043    0.01723
 15 O    -0.01135    0.00190    0.01315
 16 O     0.01456    0.00180    0.01200
 17 O    -0.00559   -0.13535    0.95611
 18 O     0.00269   -0.00363   -0.02649
 19 Re   -0.00172   -0.00812   -0.10031
 20 Re    0.02691    0.16284   -0.43631
 21 O    -0.03343    0.15152    0.23036
 22 O     0.03250    0.15441    0.22868
 23 O    -0.00133   -0.01956    0.11280
 24 O     0.00005    0.01699    0.11276
 25 Re   -0.00005   -0.03513   -2.99421
 26 Re   -0.00007   -0.00383    2.04502
 27 O     3.38769   -0.04269   -0.45049
 28 O    -3.38770   -0.04267   -0.45055
 29 O    -0.00012    0.07586    3.45200
 30 O     0.00012   -0.02910   -3.04922
 31 Re   -0.00036   -0.03713   -0.22249
 32 Re    0.00035   -0.23530   -1.08023
 33 O     3.58411   -0.03504   -0.26995
 34 O    -3.58383   -0.03505   -0.26921
 35 O     0.00055   -0.03578    2.90300
 36 O    -0.00065   -0.08440    0.09522
 37 Re    0.00209    0.24203   -0.16892
 38 Re   -0.00492   -0.01955    0.01322
 39 O    -0.01486   -0.00462    0.02131
 40 O     0.01752   -0.00491    0.01946
 41 O     0.00260   -0.01418    0.04454
 42 O     0.00287   -0.00369   -0.00304
 43 Re    0.00243   -0.00978   -0.15326
 44 Re    0.00140    0.11711   -0.15686
 45 O    -0.12898   -0.14031    0.18426
 46 O     0.12813   -0.14657    0.18384
 47 O    -0.00147    0.01999    0.03528
 48 O    -0.00011   -0.02890    0.12324
 49 Re    0.00011   -0.05790   -2.94087
 50 Re    0.00001    0.02741    1.93902
 51 O     3.38222    0.04216   -0.45135
 52 O    -3.38218    0.04216   -0.45137
 53 O    -0.00029   -0.01715    3.49715
 54 O     0.00004   -0.06727   -3.00176
 55 Re   -0.00040    0.06595   -0.16482
 56 Re    0.00133    0.03330   -0.44123
 57 O     3.42984    0.09528   -0.15018
 58 O    -3.42947    0.09526   -0.14930
 59 O     0.00016   -0.08519    2.61483
 60 O    -0.00037    0.03749   -0.00423
 61 Re    0.00167    0.04028   -0.00159
 62 Re   -0.00375   -0.00102    0.00716
 63 O     0.00056   -0.01271    0.01157
 64 O     0.00118   -0.01218    0.01090
 65 O    -0.00086    0.02877   -0.06744
 66 O     0.00232    0.01078   -0.01299
 67 Re    0.00579   -0.00880   -0.07987
 68 Re    0.00462    0.12120    0.14651
 69 O    -0.01323   -0.01407    0.00570
 70 O    -0.00221    0.00572   -0.00658
 71 O     0.00049    0.01623    0.09343
 72 N    -0.03626   -0.14732   -0.68181
 73 N     0.09379   -0.24954   -0.51229
 74 O     0.00265    0.03763   -0.00549

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.485993    1.470441   25.031309    ( 0.0000,  0.0000,  0.0000)
  73 N      3.464884    1.727927   26.112735    ( 0.0000,  0.0000,  0.0000)
  74 O      3.485908    4.266374   24.436270    ( 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  10:44:58  -4.83   +inf  -606.987256    2      1      
iter:   2  10:48:14  -4.78  -3.54  -607.000303    3      1      
iter:   3  10:51:41  -4.88  -2.99  -606.989934    2      1      
iter:   4  10:55:05  -5.38  -3.16  -606.986092    2      1      
iter:   5  10:58:31  -5.92  -4.47  -606.986087    2      1      
iter:   6  11:01:57  -6.22  -4.46  -606.985998    2      1      
iter:   7  11:05:24  -6.50  -4.64  -606.986001    2      1      
iter:   8  11:08:50  -6.70  -4.55  -606.985982    2      1      
iter:   9  11:12:16  -6.90  -4.86  -606.985948    2      1      
iter:  10  11:15:42  -7.65  -4.83  -606.985976    2      1      

Converged after 10 iterations.

Dipole moment: (-56.482939, -37.014444, -0.113461) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +567.316664
Potential:     -659.491273
External:        +0.000000
XC:            -540.628406
Entropy (-ST):   -1.667635
Local:          +26.650856
--------------------------
Free energy:   -607.819794
Extrapolated:  -606.985976

Fermi level: -5.26602

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31182    0.13612
  0   307     -5.30092    0.13031
  0   308     -5.29760    0.12852
  0   309     -5.26479    0.11043

  1   306     -5.47915    0.39729
  1   307     -5.43724    0.37650
  1   308     -5.39187    0.34612
  1   309     -5.36106    0.32054



Forces in eV/Ang:
  0 O     0.00004    0.00770    0.08550
  1 Re    0.00022    0.12154   -2.93759
  2 Re    0.00005   -0.02581    1.93804
  3 O     3.38309    0.00161   -0.48970
  4 O    -3.38318    0.00162   -0.48973
  5 O    -0.00016   -0.12528    3.48251
  6 O     0.00004    0.10481   -3.00938
  7 Re   -0.00035   -0.04354   -0.25977
  8 Re    0.00079    0.32634   -1.06555
  9 O     3.42794   -0.06723   -0.15949
 10 O    -3.42783   -0.06702   -0.15836
 11 O     0.00035    0.22087    2.73808
 12 O    -0.00087    0.02567    0.07917
 13 Re    0.00314   -0.24196    0.01818
 14 Re   -0.00484   -0.00070    0.01557
 15 O    -0.01140    0.00191    0.01259
 16 O     0.01462    0.00182    0.01144
 17 O    -0.00449   -0.13598    0.95883
 18 O     0.00270   -0.00345   -0.02690
 19 Re   -0.00149   -0.00800   -0.10083
 20 Re    0.02500    0.16132   -0.44999
 21 O    -0.03312    0.15133    0.22977
 22 O     0.03249    0.15489    0.22933
 23 O    -0.00104   -0.02084    0.11219
 24 O     0.00005    0.01697    0.11395
 25 Re   -0.00006   -0.03518   -2.99533
 26 Re   -0.00007   -0.00383    2.04338
 27 O     3.38753   -0.04271   -0.45129
 28 O    -3.38754   -0.04269   -0.45136
 29 O    -0.00012    0.07589    3.45045
 30 O     0.00013   -0.02906   -3.05061
 31 Re   -0.00035   -0.03716   -0.22382
 32 Re    0.00034   -0.23511   -1.08178
 33 O     3.58417   -0.03507   -0.27067
 34 O    -3.58389   -0.03508   -0.26992
 35 O     0.00055   -0.03580    2.90221
 36 O    -0.00060   -0.08480    0.09445
 37 Re    0.00211    0.24258   -0.16991
 38 Re   -0.00492   -0.01963    0.01157
 39 O    -0.01488   -0.00471    0.02087
 40 O     0.01754   -0.00498    0.01902
 41 O     0.00277   -0.01523    0.04512
 42 O     0.00287   -0.00376   -0.00269
 43 Re    0.00243   -0.00927   -0.15770
 44 Re    0.00244    0.13029   -0.16673
 45 O    -0.12860   -0.14139    0.18035
 46 O     0.12797   -0.14874    0.18057
 47 O    -0.00189    0.02133    0.03478
 48 O    -0.00012   -0.02897    0.12441
 49 Re    0.00012   -0.05778   -2.94199
 50 Re    0.00001    0.02744    1.93746
 51 O     3.38206    0.04219   -0.45214
 52 O    -3.38202    0.04219   -0.45217
 53 O    -0.00029   -0.01709    3.49538
 54 O     0.00002   -0.06732   -3.00329
 55 Re   -0.00040    0.06593   -0.16616
 56 Re    0.00133    0.03338   -0.44288
 57 O     3.42993    0.09529   -0.15085
 58 O    -3.42954    0.09526   -0.14997
 59 O     0.00017   -0.08536    2.61412
 60 O    -0.00034    0.03765   -0.00573
 61 Re    0.00166    0.04074   -0.00317
 62 Re   -0.00373   -0.00063    0.00571
 63 O     0.00053   -0.01265    0.01122
 64 O     0.00120   -0.01211    0.01054
 65 O    -0.00098    0.02792   -0.06936
 66 O     0.00233    0.01043   -0.01321
 67 Re    0.00561   -0.00912   -0.08037
 68 Re    0.00460    0.12058    0.14941
 69 O    -0.01499   -0.01558    0.00794
 70 O    -0.00051    0.00445   -0.00458
 71 O     0.00040    0.01589    0.09370
 72 N    -0.03651   -0.17561   -0.75583
 73 N     0.13273   -0.25815   -0.40912
 74 O     0.00560    0.06295   -0.00552

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484041    1.473285   25.031209    ( 0.0000,  0.0000,  0.0000)
  73 N      3.467731    1.729887   26.113737    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486227    4.267407   24.435960    ( 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  12:04:06  -4.07   +inf  -607.009101    2      1      
iter:   2  12:07:31  -3.16  -2.80  -608.379261    3      1      
iter:   3  12:10:59  -3.44  -1.96  -606.985657    3      1      
iter:   4  12:14:26  -4.19  -3.74  -606.985153    2      1      
iter:   5  12:17:53  -4.65  -4.07  -606.985136    2      1      
iter:   6  12:21:18  -5.01  -4.19  -606.985099    2      1      
iter:   7  12:24:46  -5.31  -4.33  -606.984974    2      1      
iter:   8  12:28:12  -5.58  -4.40  -606.984936    2      1      
iter:   9  12:31:38  -6.12  -4.36  -606.985676    2      1      
iter:  10  12:34:54  -6.03  -3.71  -606.984946    2      1      
iter:  11  12:38:20  -6.33  -4.58  -606.984982    2      1      
iter:  12  12:41:47  -6.67  -4.47  -606.984971    2      1      
iter:  13  12:45:13  -6.92  -4.84  -606.984967    2      1      
iter:  14  12:48:41  -7.04  -4.85  -606.984972    2      1      
iter:  15  12:52:06  -7.23  -4.83  -606.984981    2      1      
iter:  16  12:55:32  -6.92  -4.68  -606.984896    2      1      
iter:  17  12:58:57  -7.23  -4.15  -606.984954    2      1      
iter:  18  13:02:23  -7.62  -5.11  -606.984946    2      1      

Converged after 18 iterations.

Dipole moment: (-56.483283, -37.012805, -0.114122) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +567.179975
Potential:     -659.376441
External:        +0.000000
XC:            -540.602506
Entropy (-ST):   -1.667637
Local:          +26.647844
--------------------------
Free energy:   -607.818765
Extrapolated:  -606.984946

Fermi level: -5.26666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31261    0.13620
  0   307     -5.30137    0.13020
  0   308     -5.29844    0.12862
  0   309     -5.26522    0.11031

  1   306     -5.47997    0.39737
  1   307     -5.43804    0.37659
  1   308     -5.39236    0.34601
  1   309     -5.36171    0.32054



Forces in eV/Ang:
  0 O    -0.00001    0.00765    0.08505
  1 Re    0.00021    0.12166   -2.93759
  2 Re    0.00005   -0.02584    1.93869
  3 O     3.38331    0.00162   -0.48966
  4 O    -3.38339    0.00161   -0.48969
  5 O    -0.00020   -0.12525    3.48276
  6 O     0.00005    0.10485   -3.00813
  7 Re   -0.00040   -0.04358   -0.25871
  8 Re    0.00077    0.32660   -1.06505
  9 O     3.42805   -0.06718   -0.15945
 10 O    -3.42782   -0.06700   -0.15834
 11 O     0.00037    0.22075    2.73871
 12 O    -0.00096    0.02576    0.08001
 13 Re    0.00307   -0.24184    0.01839
 14 Re   -0.00492   -0.00044    0.01651
 15 O    -0.01127    0.00188    0.01285
 16 O     0.01462    0.00177    0.01168
 17 O    -0.00279   -0.13762    0.95707
 18 O     0.00278   -0.00376   -0.02630
 19 Re   -0.00173   -0.00809   -0.10005
 20 Re    0.01708    0.16746   -0.44280
 21 O    -0.03297    0.15140    0.23029
 22 O     0.03286    0.15523    0.22908
 23 O    -0.00104   -0.01995    0.11330
 24 O     0.00004    0.01698    0.11351
 25 Re    0.00001   -0.03517   -2.99529
 26 Re   -0.00007   -0.00381    2.04407
 27 O     3.38773   -0.04271   -0.45125
 28 O    -3.38772   -0.04268   -0.45131
 29 O    -0.00012    0.07590    3.45069
 30 O     0.00013   -0.02911   -3.04938
 31 Re   -0.00037   -0.03711   -0.22276
 32 Re    0.00043   -0.23532   -1.08131
 33 O     3.58425   -0.03505   -0.27061
 34 O    -3.58397   -0.03511   -0.26985
 35 O     0.00055   -0.03577    2.90315
 36 O    -0.00053   -0.08463    0.09523
 37 Re    0.00237    0.24265   -0.16932
 38 Re   -0.00497   -0.01962    0.01205
 39 O    -0.01484   -0.00472    0.02100
 40 O     0.01751   -0.00493    0.01913
 41 O     0.00261   -0.01430    0.04449
 42 O     0.00286   -0.00375   -0.00295
 43 Re    0.00220   -0.01034   -0.15376
 44 Re    0.00258    0.12597   -0.17410
 45 O    -0.12883   -0.14110    0.18252
 46 O     0.12870   -0.14774    0.18218
 47 O    -0.00166    0.02070    0.03563
 48 O    -0.00008   -0.02893    0.12403
 49 Re    0.00006   -0.05790   -2.94199
 50 Re    0.00001    0.02744    1.93814
 51 O     3.38226    0.04218   -0.45211
 52 O    -3.38222    0.04218   -0.45213
 53 O    -0.00026   -0.01715    3.49563
 54 O     0.00003   -0.06728   -3.00203
 55 Re   -0.00036    0.06590   -0.16511
 56 Re    0.00129    0.03335   -0.44217
 57 O     3.42996    0.09524   -0.15080
 58 O    -3.42965    0.09522   -0.14996
 59 O     0.00018   -0.08523    2.61494
 60 O    -0.00034    0.03749   -0.00518
 61 Re    0.00161    0.04070   -0.00219
 62 Re   -0.00376   -0.00096    0.00636
 63 O     0.00059   -0.01266    0.01121
 64 O     0.00113   -0.01214    0.01056
 65 O    -0.00104    0.02923   -0.06708
 66 O     0.00231    0.01102   -0.01279
 67 Re    0.00544   -0.00876   -0.07873
 68 Re    0.00515    0.12007    0.15020
 69 O    -0.01439   -0.01430    0.00656
 70 O    -0.00085    0.00512   -0.00529
 71 O     0.00052    0.01578    0.09394
 72 N    -0.01944   -0.20844   -0.67321
 73 N     0.07531   -0.30906   -0.49050
 74 O     0.00327    0.06688    0.00867

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.478920    1.478407   25.029903    ( 0.0000,  0.0000,  0.0000)
  73 N      3.477356    1.728438   26.114964    ( 0.0000,  0.0000,  0.0000)
  74 O      3.487147    4.273899   24.435324    ( 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  13:15:24  -3.20   +inf  -606.998571    3      1      
iter:   2  13:18:50  -3.40  -2.98  -607.548560    3      1      
iter:   3  13:22:17  -3.70  -2.14  -606.989432    3      1      
iter:   4  13:25:42  -4.20  -3.17  -606.985121    3      1      
iter:   5  13:29:08  -4.74  -4.10  -606.984904    2      1      
iter:   6  13:32:34  -5.00  -4.12  -606.984860    2      1      
iter:   7  13:36:01  -5.27  -4.27  -606.984872    2      1      
iter:   8  13:39:27  -5.43  -4.17  -606.985116    2      1      
iter:   9  13:42:54  -5.99  -4.03  -606.984874    2      1      
iter:  10  13:46:20  -6.16  -4.12  -606.984901    2      1      
iter:  11  13:49:47  -6.59  -4.40  -606.984899    2      1      
iter:  12  13:53:13  -6.75  -4.61  -606.984924    2      1      
iter:  13  13:56:39  -6.82  -4.49  -606.984888    2      1      
iter:  14  14:00:05  -6.89  -4.68  -606.984935    2      1      
iter:  15  14:03:31  -7.15  -4.59  -606.984869    2      1      
iter:  16  14:06:58  -7.63  -4.59  -606.984909    2      1      

Converged after 16 iterations.

Dipole moment: (-56.484034, -37.010923, -0.114456) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +567.019175
Potential:     -659.242967
External:        +0.000000
XC:            -540.573908
Entropy (-ST):   -1.667554
Local:          +26.646568
--------------------------
Free energy:   -607.818686
Extrapolated:  -606.984909

Fermi level: -5.26701

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31285    0.13614
  0   307     -5.30194    0.13032
  0   308     -5.29863    0.12853
  0   309     -5.26579    0.11043

  1   306     -5.48018    0.39731
  1   307     -5.43827    0.37652
  1   308     -5.39294    0.34618
  1   309     -5.36209    0.32056



Forces in eV/Ang:
  0 O    -0.00015    0.00765    0.08543
  1 Re    0.00018    0.12124   -2.93755
  2 Re    0.00006   -0.02582    1.93793
  3 O     3.38321    0.00164   -0.48972
  4 O    -3.38326    0.00160   -0.48974
  5 O    -0.00032   -0.12525    3.48270
  6 O     0.00006    0.10486   -3.00856
  7 Re   -0.00057   -0.04367   -0.25860
  8 Re    0.00070    0.32672   -1.06517
  9 O     3.42804   -0.06717   -0.15899
 10 O    -3.42751   -0.06706   -0.15795
 11 O     0.00041    0.22083    2.73796
 12 O    -0.00120    0.02617    0.07907
 13 Re    0.00280   -0.24139    0.01755
 14 Re   -0.00512   -0.00052    0.01639
 15 O    -0.01099    0.00188    0.01312
 16 O     0.01472    0.00170    0.01184
 17 O     0.00259   -0.14253    0.95585
 18 O     0.00305   -0.00362   -0.02730
 19 Re   -0.00222   -0.00773   -0.10133
 20 Re   -0.00656    0.18702   -0.43357
 21 O    -0.03119    0.15034    0.22955
 22 O     0.03278    0.15526    0.22669
 23 O    -0.00123   -0.02021    0.11282
 24 O     0.00001    0.01691    0.11376
 25 Re    0.00020   -0.03494   -2.99527
 26 Re   -0.00009   -0.00379    2.04327
 27 O     3.38766   -0.04273   -0.45131
 28 O    -3.38762   -0.04268   -0.45137
 29 O    -0.00012    0.07564    3.45092
 30 O     0.00015   -0.02912   -3.04975
 31 Re   -0.00043   -0.03710   -0.22274
 32 Re    0.00068   -0.23486   -1.08159
 33 O     3.58428   -0.03502   -0.27025
 34 O    -3.58398   -0.03526   -0.26944
 35 O     0.00055   -0.03576    2.90235
 36 O    -0.00030   -0.08521    0.09430
 37 Re    0.00310    0.24033   -0.17093
 38 Re   -0.00509   -0.01963    0.01121
 39 O    -0.01498   -0.00481    0.02165
 40 O     0.01769   -0.00479    0.01973
 41 O     0.00223   -0.01125    0.04636
 42 O     0.00284   -0.00371   -0.00334
 43 Re    0.00155   -0.01105   -0.15674
 44 Re    0.00345    0.12691   -0.17761
 45 O    -0.12949   -0.13733    0.18503
 46 O     0.13112   -0.14253    0.18328
 47 O    -0.00128    0.02104    0.03499
 48 O     0.00006   -0.02890    0.12415
 49 Re   -0.00012   -0.05768   -2.94199
 50 Re   -0.00001    0.02744    1.93730
 51 O     3.38214    0.04218   -0.45216
 52 O    -3.38210    0.04217   -0.45218
 53 O    -0.00017   -0.01699    3.49591
 54 O     0.00006   -0.06728   -3.00240
 55 Re   -0.00025    0.06593   -0.16491
 56 Re    0.00120    0.03297   -0.44229
 57 O     3.42989    0.09526   -0.15030
 58 O    -3.42979    0.09526   -0.14953
 59 O     0.00020   -0.08533    2.61433
 60 O    -0.00031    0.03711   -0.00632
 61 Re    0.00143    0.04116   -0.00012
 62 Re   -0.00381   -0.00074    0.00576
 63 O     0.00050   -0.01260    0.01148
 64 O     0.00118   -0.01210    0.01089
 65 O    -0.00135    0.02933   -0.06892
 66 O     0.00230    0.01092   -0.01335
 67 Re    0.00491   -0.00874   -0.07903
 68 Re    0.00659    0.11791    0.14660
 69 O    -0.01001   -0.00885   -0.00158
 70 O    -0.00454    0.00890   -0.01169
 71 O     0.00076    0.01531    0.09284
 72 N    -0.00300   -0.22188   -0.56097
 73 N    -0.07979   -0.29879   -0.62975
 74 O    -0.00308    0.04147    0.01908

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.476370    1.480714   25.030663    ( 0.0000,  0.0000,  0.0000)
  73 N      3.480166    1.729061   26.116059    ( 0.0000,  0.0000,  0.0000)
  74 O      3.487613    4.276387   24.435428    ( 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  14:26:53  -4.05   +inf  -606.995138    2      1      
iter:   2  14:30:20  -3.43  -2.94  -607.723402    3      1      
iter:   3  14:33:46  -3.68  -2.09  -606.983455    2      1      
iter:   4  14:37:13  -4.38  -3.77  -606.983172    2      1      
iter:   5  14:40:39  -4.89  -4.01  -606.983038    2      1      
iter:   6  14:44:06  -5.28  -4.43  -606.983071    2      1      
iter:   7  14:47:32  -5.58  -4.63  -606.983049    2      1      
iter:   8  14:50:59  -5.78  -4.74  -606.983019    2      1      
iter:   9  14:54:25  -6.40  -4.34  -606.983181    2      1      
iter:  10  14:57:51  -6.42  -4.20  -606.983058    2      1      
iter:  11  15:01:18  -6.73  -4.62  -606.983049    2      1      
iter:  12  15:04:43  -6.98  -4.75  -606.983061    2      1      
iter:  13  15:08:09  -7.16  -4.87  -606.983043    2      1      
iter:  14  15:11:35  -7.43  -5.03  -606.983039    2      1      

Converged after 14 iterations.

Dipole moment: (-56.484598, -37.010244, -0.115109) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +566.955083
Potential:     -659.187053
External:        +0.000000
XC:            -540.563698
Entropy (-ST):   -1.667636
Local:          +26.646448
--------------------------
Free energy:   -607.816857
Extrapolated:  -606.983039

Fermi level: -5.26752

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31341    0.13617
  0   307     -5.30232    0.13025
  0   308     -5.29922    0.12857
  0   309     -5.26616    0.11035

  1   306     -5.48083    0.39737
  1   307     -5.43887    0.37657
  1   308     -5.39333    0.34609
  1   309     -5.36260    0.32056



Forces in eV/Ang:
  0 O    -0.00020    0.00761    0.08463
  1 Re    0.00017    0.12123   -2.93654
  2 Re    0.00005   -0.02582    1.94008
  3 O     3.38336    0.00164   -0.48893
  4 O    -3.38340    0.00161   -0.48895
  5 O    -0.00036   -0.12520    3.48347
  6 O     0.00007    0.10489   -3.00771
  7 Re   -0.00063   -0.04366   -0.25823
  8 Re    0.00066    0.32689   -1.06422
  9 O     3.42802   -0.06716   -0.15894
 10 O    -3.42737   -0.06707   -0.15791
 11 O     0.00043    0.22068    2.73886
 12 O    -0.00136    0.02658    0.08086
 13 Re    0.00260   -0.24141    0.01789
 14 Re   -0.00516   -0.00034    0.01774
 15 O    -0.01078    0.00193    0.01331
 16 O     0.01468    0.00164    0.01203
 17 O     0.00469   -0.14449    0.95528
 18 O     0.00310   -0.00363   -0.02686
 19 Re   -0.00319   -0.00776   -0.09962
 20 Re   -0.01523    0.19214   -0.43056
 21 O    -0.03140    0.15101    0.23285
 22 O     0.03372    0.15572    0.22820
 23 O    -0.00216   -0.02001    0.11300
 24 O    -0.00000    0.01690    0.11296
 25 Re    0.00029   -0.03489   -2.99426
 26 Re   -0.00010   -0.00377    2.04550
 27 O     3.38777   -0.04272   -0.45052
 28 O    -3.38773   -0.04268   -0.45058
 29 O    -0.00012    0.07563    3.45182
 30 O     0.00016   -0.02916   -3.04905
 31 Re   -0.00044   -0.03717   -0.22230
 32 Re    0.00078   -0.23491   -1.08071
 33 O     3.58422   -0.03499   -0.27022
 34 O    -3.58392   -0.03530   -0.26938
 35 O     0.00055   -0.03571    2.90313
 36 O    -0.00022   -0.08549    0.09611
 37 Re    0.00332    0.24040   -0.17124
 38 Re   -0.00512   -0.01961    0.01325
 39 O    -0.01487   -0.00479    0.02156
 40 O     0.01764   -0.00468    0.01959
 41 O     0.00198   -0.00974    0.04715
 42 O     0.00292   -0.00353   -0.00308
 43 Re    0.00052   -0.01141   -0.15444
 44 Re    0.00402    0.13009   -0.15950
 45 O    -0.13009   -0.13730    0.19037
 46 O     0.13251   -0.14069    0.18738
 47 O    -0.00098    0.02017    0.03538
 48 O     0.00010   -0.02886    0.12333
 49 Re   -0.00021   -0.05767   -2.94095
 50 Re   -0.00001    0.02740    1.93948
 51 O     3.38226    0.04217   -0.45137
 52 O    -3.38221    0.04215   -0.45140
 53 O    -0.00014   -0.01705    3.49698
 54 O     0.00006   -0.06721   -3.00148
 55 Re   -0.00020    0.06599   -0.16458
 56 Re    0.00115    0.03293   -0.44115
 57 O     3.42979    0.09524   -0.15033
 58 O    -3.42978    0.09525   -0.14960
 59 O     0.00021   -0.08521    2.61525
 60 O    -0.00030    0.03703   -0.00514
 61 Re    0.00137    0.04072    0.00178
 62 Re   -0.00384   -0.00099    0.00732
 63 O     0.00050   -0.01268    0.01137
 64 O     0.00115   -0.01216    0.01082
 65 O    -0.00149    0.03038   -0.06751
 66 O     0.00230    0.01103   -0.01303
 67 Re    0.00466   -0.00865   -0.07777
 68 Re    0.00740    0.11638    0.14882
 69 O    -0.00801   -0.00638   -0.00401
 70 O    -0.00625    0.01019   -0.01300
 71 O     0.00071    0.01581    0.09283
 72 N    -0.00270   -0.22486   -0.55388
 73 N    -0.06680   -0.30064   -0.62394
 74 O    -0.00545    0.01315    0.00241

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.476351    1.479373   25.030516    ( 0.0000,  0.0000,  0.0000)
  73 N      3.479315    1.727307   26.115703    ( 0.0000,  0.0000,  0.0000)
  74 O      3.487575    4.277367   24.435526    ( 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  15:46:06  -4.83   +inf  -606.984911    2      1      
iter:   2  15:49:32  -4.98  -3.61  -606.987633    3      1      
iter:   3  15:52:57  -5.20  -3.21  -606.987020    2      1      
iter:   4  15:56:24  -5.75  -3.35  -606.984189    2      1      
iter:   5  15:59:50  -6.42  -4.46  -606.984199    2      1      
iter:   6  16:03:17  -6.46  -4.79  -606.984219    2      1      
iter:   7  16:06:43  -6.80  -4.69  -606.984201    2      1      
iter:   8  16:10:10  -7.06  -4.81  -606.984197    2      1      
iter:   9  16:13:36  -7.57  -4.83  -606.984183    2      1      

Converged after 9 iterations.

Dipole moment: (-56.484404, -37.011126, -0.115117) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +567.009080
Potential:     -659.231581
External:        +0.000000
XC:            -540.573226
Entropy (-ST):   -1.667626
Local:          +26.645358
--------------------------
Free energy:   -607.817995
Extrapolated:  -606.984183

Fermi level: -5.26748

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31329    0.13613
  0   307     -5.30239    0.13031
  0   308     -5.29906    0.12851
  0   309     -5.26624    0.11042

  1   306     -5.48071    0.39734
  1   307     -5.43875    0.37653
  1   308     -5.39338    0.34616
  1   309     -5.36255    0.32056



Forces in eV/Ang:
  0 O    -0.00019    0.00770    0.08544
  1 Re    0.00017    0.12106   -2.93696
  2 Re    0.00005   -0.02582    1.93882
  3 O     3.38326    0.00164   -0.48937
  4 O    -3.38330    0.00160   -0.48939
  5 O    -0.00037   -0.12531    3.48277
  6 O     0.00007    0.10487   -3.00836
  7 Re   -0.00062   -0.04364   -0.25874
  8 Re    0.00067    0.32683   -1.06477
  9 O     3.42797   -0.06716   -0.15892
 10 O    -3.42736   -0.06707   -0.15790
 11 O     0.00044    0.22084    2.73829
 12 O    -0.00127    0.02668    0.08004
 13 Re    0.00262   -0.24142    0.01697
 14 Re   -0.00517   -0.00040    0.01604
 15 O    -0.01084    0.00191    0.01279
 16 O     0.01473    0.00167    0.01150
 17 O     0.00530   -0.14381    0.95542
 18 O     0.00307   -0.00364   -0.02727
 19 Re   -0.00259   -0.00783   -0.10025
 20 Re   -0.01624    0.19153   -0.43410
 21 O    -0.03043    0.15003    0.23064
 22 O     0.03304    0.15568    0.22811
 23 O    -0.00109   -0.02008    0.11244
 24 O    -0.00000    0.01687    0.11373
 25 Re    0.00027   -0.03484   -2.99470
 26 Re   -0.00010   -0.00378    2.04413
 27 O     3.38770   -0.04274   -0.45096
 28 O    -3.38766   -0.04269   -0.45103
 29 O    -0.00012    0.07560    3.45117
 30 O     0.00016   -0.02912   -3.04953
 31 Re   -0.00043   -0.03715   -0.22283
 32 Re    0.00076   -0.23477   -1.08126
 33 O     3.58419   -0.03500   -0.27018
 34 O    -3.58389   -0.03529   -0.26933
 35 O     0.00056   -0.03574    2.90268
 36 O    -0.00020   -0.08560    0.09533
 37 Re    0.00335    0.23971   -0.17288
 38 Re   -0.00512   -0.01961    0.01147
 39 O    -0.01503   -0.00488    0.02127
 40 O     0.01781   -0.00476    0.01932
 41 O     0.00213   -0.00949    0.04942
 42 O     0.00290   -0.00331   -0.00330
 43 Re    0.00094   -0.01107   -0.15577
 44 Re    0.00511    0.13532   -0.15695
 45 O    -0.13015   -0.13651    0.18992
 46 O     0.13281   -0.14158    0.18841
 47 O    -0.00146    0.02077    0.03529
 48 O     0.00009   -0.02892    0.12408
 49 Re   -0.00018   -0.05758   -2.94140
 50 Re   -0.00001    0.02742    1.93818
 51 O     3.38218    0.04219   -0.45181
 52 O    -3.38215    0.04217   -0.45184
 53 O    -0.00014   -0.01691    3.49611
 54 O     0.00005   -0.06729   -3.00220
 55 Re   -0.00020    0.06593   -0.16507
 56 Re    0.00116    0.03285   -0.44190
 57 O     3.42977    0.09526   -0.15021
 58 O    -3.42973    0.09526   -0.14948
 59 O     0.00022   -0.08536    2.61455
 60 O    -0.00028    0.03713   -0.00596
 61 Re    0.00135    0.04121    0.00090
 62 Re   -0.00382   -0.00084    0.00578
 63 O     0.00046   -0.01256    0.01113
 64 O     0.00118   -0.01203    0.01057
 65 O    -0.00156    0.02980   -0.06928
 66 O     0.00230    0.01076   -0.01313
 67 Re    0.00448   -0.00880   -0.07746
 68 Re    0.00721    0.11389    0.14831
 69 O    -0.00817   -0.00642   -0.00398
 70 O    -0.00624    0.01071   -0.01358
 71 O     0.00071    0.01518    0.09227
 72 N    -0.01099   -0.21311   -0.58552
 73 N    -0.07292   -0.28256   -0.58899
 74 O    -0.00290    0.02548    0.00002

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.475133    1.477374   25.030689    ( 0.0000,  0.0000,  0.0000)
  73 N      3.477386    1.724437   26.115544    ( 0.0000,  0.0000,  0.0000)
  74 O      3.487670    4.280424   24.435640    ( 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  16:58:22  -4.20   +inf  -607.003037    3      1      
iter:   2  17:01:49  -3.36  -2.89  -607.837523    3      1      
iter:   3  17:05:22  -3.65  -2.06  -606.991199    3      1      
iter:   4  17:08:54  -4.17  -3.10  -606.985697    2      1      
iter:   5  17:12:28  -4.81  -4.10  -606.985527    2      1      
iter:   6  17:16:01  -5.23  -4.44  -606.985490    2      1      
iter:   7  17:19:34  -5.53  -4.47  -606.985415    2      1      
iter:   8  17:23:08  -5.65  -4.64  -606.985350    2      1      
iter:   9  17:26:42  -6.33  -4.07  -606.985437    2      1      
iter:  10  17:30:14  -6.47  -4.45  -606.985431    2      1      
iter:  11  17:33:48  -6.82  -4.59  -606.985396    2      1      
iter:  12  17:37:21  -6.97  -4.77  -606.985409    2      1      
iter:  13  17:40:54  -7.06  -4.93  -606.985392    2      1      
iter:  14  17:44:28  -7.30  -5.04  -606.985375    2      1      
iter:  15  17:48:01  -7.66  -4.76  -606.985434    2      1      

Converged after 15 iterations.

Dipole moment: (-56.484631, -37.013692, -0.114477) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +566.999387
Potential:     -659.218675
External:        +0.000000
XC:            -540.577985
Entropy (-ST):   -1.667603
Local:          +26.645640
--------------------------
Free energy:   -607.819235
Extrapolated:  -606.985434

Fermi level: -5.26740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31316    0.13610
  0   307     -5.30252    0.13043
  0   308     -5.29892    0.12848
  0   309     -5.26640    0.11056

  1   306     -5.48031    0.39720
  1   307     -5.43852    0.37644
  1   308     -5.39344    0.34626
  1   309     -5.36249    0.32058



Forces in eV/Ang:
  0 O    -0.00020    0.00768    0.08577
  1 Re    0.00017    0.12079   -2.93799
  2 Re    0.00005   -0.02580    1.93672
  3 O     3.38254    0.00165   -0.49000
  4 O    -3.38257    0.00161   -0.49002
  5 O    -0.00038   -0.12519    3.48143
  6 O     0.00007    0.10469   -3.01180
  7 Re   -0.00062   -0.04365   -0.26007
  8 Re    0.00067    0.32671   -1.06573
  9 O     3.42809   -0.06716   -0.15953
 10 O    -3.42746   -0.06707   -0.15851
 11 O     0.00043    0.22085    2.73834
 12 O    -0.00130    0.02681    0.08075
 13 Re    0.00254   -0.24161    0.01676
 14 Re   -0.00517   -0.00061    0.01594
 15 O    -0.01079    0.00200    0.01245
 16 O     0.01471    0.00175    0.01117
 17 O     0.00578   -0.14297    0.95575
 18 O     0.00312   -0.00323   -0.02786
 19 Re   -0.00287   -0.00753   -0.09908
 20 Re   -0.01799    0.19024   -0.43158
 21 O    -0.03064    0.15016    0.23188
 22 O     0.03316    0.15552    0.22835
 23 O    -0.00166   -0.02019    0.11328
 24 O    -0.00000    0.01685    0.11400
 25 Re    0.00029   -0.03474   -2.99581
 26 Re   -0.00011   -0.00375    2.04210
 27 O     3.38697   -0.04274   -0.45158
 28 O    -3.38693   -0.04270   -0.45164
 29 O    -0.00012    0.07547    3.45001
 30 O     0.00016   -0.02914   -3.05295
 31 Re   -0.00044   -0.03721   -0.22414
 32 Re    0.00078   -0.23451   -1.08212
 33 O     3.58425   -0.03498   -0.27081
 34 O    -3.58396   -0.03528   -0.26996
 35 O     0.00056   -0.03571    2.90246
 36 O    -0.00018   -0.08561    0.09574
 37 Re    0.00334    0.23862   -0.17451
 38 Re   -0.00512   -0.01964    0.01214
 39 O    -0.01482   -0.00484    0.02109
 40 O     0.01759   -0.00472    0.01914
 41 O     0.00214   -0.00796    0.05139
 42 O     0.00291   -0.00301   -0.00326
 43 Re    0.00064   -0.01086   -0.15560
 44 Re    0.00515    0.13549   -0.13586
 45 O    -0.13063   -0.13511    0.19356
 46 O     0.13316   -0.13950    0.19119
 47 O    -0.00136    0.02067    0.03548
 48 O     0.00010   -0.02891    0.12427
 49 Re   -0.00020   -0.05742   -2.94245
 50 Re   -0.00001    0.02738    1.93606
 51 O     3.38144    0.04218   -0.45243
 52 O    -3.38140    0.04216   -0.45245
 53 O    -0.00013   -0.01685    3.49519
 54 O     0.00005   -0.06707   -3.00549
 55 Re   -0.00020    0.06601   -0.16630
 56 Re    0.00115    0.03272   -0.44264
 57 O     3.42992    0.09524   -0.15089
 58 O    -3.42989    0.09524   -0.15017
 59 O     0.00022   -0.08542    2.61451
 60 O    -0.00028    0.03715   -0.00559
 61 Re    0.00136    0.04118    0.00211
 62 Re   -0.00382   -0.00060    0.00585
 63 O     0.00042   -0.01264    0.01078
 64 O     0.00122   -0.01212    0.01021
 65 O    -0.00158    0.02963   -0.07022
 66 O     0.00230    0.01035   -0.01367
 67 Re    0.00447   -0.00926   -0.07666
 68 Re    0.00740    0.11233    0.14797
 69 O    -0.00614   -0.00431   -0.00741
 70 O    -0.00819    0.01253   -0.01665
 71 O     0.00070    0.01536    0.09244
 72 N     0.00337   -0.19492   -0.66015
 73 N    -0.06815   -0.24017   -0.52239
 74 O     0.00020   -0.01703   -0.02096

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.477411    1.470489   25.031598    ( 0.0000,  0.0000,  0.0000)
  73 N      3.466975    1.721653   26.115228    ( 0.0000,  0.0000,  0.0000)
  74 O      3.487168    4.279038   24.435781    ( 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  18:02:58  -3.26   +inf  -607.152313    3      1      
iter:   2  18:06:28  -2.36  -2.40  -615.105709    3      1      
iter:   3  18:10:01  -2.70  -1.61  -607.007553    3      1      
iter:   4  18:13:35  -3.36  -2.86  -606.993765    3      1      
iter:   5  18:17:09  -3.80  -3.20  -606.988304    2      1      
iter:   6  18:20:42  -4.19  -3.66  -606.987800    2      1      
iter:   7  18:24:16  -4.49  -3.91  -606.987366    2      1      
iter:   8  18:27:49  -4.77  -4.15  -606.987131    2      1      
iter:   9  18:31:22  -5.15  -4.22  -606.987127    2      1      
iter:  10  18:34:57  -5.38  -4.23  -606.986954    2      1      
iter:  11  18:38:30  -5.75  -4.08  -606.987145    2      1      
iter:  12  18:42:03  -5.96  -4.14  -606.987086    2      1      
iter:  13  18:45:38  -6.20  -4.34  -606.987080    2      1      
iter:  14  18:49:11  -6.38  -4.50  -606.987084    2      1      
iter:  15  18:52:44  -6.59  -4.72  -606.987074    2      1      
iter:  16  18:56:17  -6.67  -4.79  -606.987037    2      1      
iter:  17  18:59:51  -7.09  -4.55  -606.987123    2      1      
iter:  18  19:03:24  -7.11  -4.47  -606.987060    2      1      
iter:  19  19:06:58  -7.35  -4.87  -606.987053    2      1      
iter:  20  19:10:31  -7.50  -5.03  -606.987049    2      1      

Converged after 20 iterations.

Dipole moment: (-56.484225, -37.017713, -0.114803) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +566.969092
Potential:     -659.191049
External:        +0.000000
XC:            -540.578118
Entropy (-ST):   -1.667691
Local:          +26.646872
--------------------------
Free energy:   -607.820894
Extrapolated:  -606.987049

Fermi level: -5.26734

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31327    0.13619
  0   307     -5.30202    0.13018
  0   308     -5.29908    0.12860
  0   309     -5.26586    0.11029

  1   306     -5.48075    0.39741
  1   307     -5.43874    0.37660
  1   308     -5.39303    0.34599
  1   309     -5.36238    0.32052



Forces in eV/Ang:
  0 O    -0.00010    0.00766    0.08500
  1 Re    0.00019    0.12094   -2.93767
  2 Re    0.00005   -0.02585    1.93753
  3 O     3.38368    0.00163   -0.49038
  4 O    -3.38374    0.00162   -0.49040
  5 O    -0.00030   -0.12517    3.48269
  6 O     0.00006    0.10491   -3.00679
  7 Re   -0.00051   -0.04366   -0.25811
  8 Re    0.00072    0.32681   -1.06461
  9 O     3.42792   -0.06719   -0.15892
 10 O    -3.42749   -0.06706   -0.15785
 11 O     0.00041    0.22061    2.73871
 12 O    -0.00114    0.02653    0.08075
 13 Re    0.00265   -0.24156    0.01759
 14 Re   -0.00503   -0.00023    0.01631
 15 O    -0.01100    0.00184    0.01239
 16 O     0.01466    0.00163    0.01119
 17 O     0.00210   -0.13643    0.95593
 18 O     0.00297   -0.00359   -0.02741
 19 Re   -0.00213   -0.00846   -0.09890
 20 Re   -0.00292    0.17003   -0.43343
 21 O    -0.03303    0.15051    0.23319
 22 O     0.03428    0.15515    0.23089
 23 O    -0.00064   -0.02055    0.11469
 24 O     0.00001    0.01685    0.11327
 25 Re    0.00016   -0.03478   -2.99550
 26 Re   -0.00009   -0.00376    2.04287
 27 O     3.38811   -0.04273   -0.45197
 28 O    -3.38809   -0.04270   -0.45204
 29 O    -0.00012    0.07564    3.45121
 30 O     0.00015   -0.02912   -3.04789
 31 Re   -0.00041   -0.03713   -0.22226
 32 Re    0.00061   -0.23491   -1.08096
 33 O     3.58411   -0.03502   -0.27014
 34 O    -3.58382   -0.03520   -0.26932
 35 O     0.00056   -0.03570    2.90315
 36 O    -0.00033   -0.08510    0.09562
 37 Re    0.00279    0.23857   -0.17388
 38 Re   -0.00504   -0.01969    0.01168
 39 O    -0.01489   -0.00475    0.02090
 40 O     0.01764   -0.00480    0.01899
 41 O     0.00235   -0.00955    0.05058
 42 O     0.00292   -0.00333   -0.00344
 43 Re    0.00146   -0.01094   -0.15386
 44 Re    0.00441    0.13800   -0.13186
 45 O    -0.12995   -0.13581    0.19149
 46 O     0.13105   -0.14082    0.19058
 47 O    -0.00128    0.02097    0.03566
 48 O     0.00001   -0.02885    0.12366
 49 Re   -0.00008   -0.05762   -2.94214
 50 Re   -0.00000    0.02741    1.93691
 51 O     3.38260    0.04218   -0.45282
 52 O    -3.38256    0.04217   -0.45284
 53 O    -0.00020   -0.01689    3.49623
 54 O     0.00004   -0.06727   -3.00057
 55 Re   -0.00027    0.06593   -0.16450
 56 Re    0.00122    0.03289   -0.44196
 57 O     3.42978    0.09532   -0.15023
 58 O    -3.42961    0.09531   -0.14945
 59 O     0.00020   -0.08518    2.61495
 60 O    -0.00030    0.03766   -0.00529
 61 Re    0.00154    0.04080    0.00183
 62 Re   -0.00380   -0.00103    0.00564
 63 O     0.00062   -0.01255    0.01066
 64 O     0.00104   -0.01200    0.01005
 65 O    -0.00136    0.03041   -0.06946
 66 O     0.00230    0.01087   -0.01298
 67 Re    0.00488   -0.00913   -0.07568
 68 Re    0.00638    0.11102    0.14828
 69 O    -0.00808   -0.00522   -0.00377
 70 O    -0.00661    0.01247   -0.01381
 71 O     0.00079    0.01582    0.09346
 72 N     0.01130   -0.15968   -0.71997
 73 N     0.07566   -0.22375   -0.46505
 74 O     0.00041   -0.01320   -0.02206

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.477982    1.466006   25.032006    ( 0.0000,  0.0000,  0.0000)
  73 N      3.461680    1.718979   26.115769    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486948    4.279599   24.435495    ( 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  19:24:37  -3.84   +inf  -606.998704    2      1      
iter:   2  19:28:11  -3.54  -3.02  -607.496963    3      1      
iter:   3  19:31:44  -3.78  -2.17  -606.987922    3      1      
iter:   4  19:35:17  -4.56  -3.83  -606.987627    2      1      
iter:   5  19:38:50  -5.02  -4.12  -606.987538    2      1      
iter:   6  19:42:23  -5.33  -4.46  -606.987453    2      1      
iter:   7  19:45:57  -5.55  -4.48  -606.987433    2      1      
iter:   8  19:49:30  -5.81  -4.61  -606.987467    2      1      
iter:   9  19:53:03  -6.40  -4.73  -606.987403    2      1      
iter:  10  19:56:36  -6.57  -4.21  -606.987465    2      1      
iter:  11  20:00:10  -6.73  -4.80  -606.987490    2      1      
iter:  12  20:03:43  -7.10  -4.55  -606.987459    2      1      
iter:  13  20:07:17  -7.30  -4.92  -606.987459    2      1      
iter:  14  20:10:51  -7.38  -5.02  -606.987465    2      1      
iter:  15  20:14:23  -7.60  -5.05  -606.987427    2      1      

Converged after 15 iterations.

Dipole moment: (-56.484032, -37.019748, -0.115316) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +566.924358
Potential:     -659.160412
External:        +0.000000
XC:            -540.564377
Entropy (-ST):   -1.667712
Local:          +26.646861
--------------------------
Free energy:   -607.821283
Extrapolated:  -606.987427

Fermi level: -5.26729

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31328    0.13622
  0   307     -5.30177    0.13008
  0   308     -5.29910    0.12864
  0   309     -5.26561    0.11018

  1   306     -5.48085    0.39747
  1   307     -5.43884    0.37669
  1   308     -5.39280    0.34586
  1   309     -5.36227    0.32048



Forces in eV/Ang:
  0 O    -0.00007    0.00768    0.08448
  1 Re    0.00020    0.12106   -2.93575
  2 Re    0.00005   -0.02586    1.94003
  3 O     3.38376    0.00164   -0.48896
  4 O    -3.38383    0.00163   -0.48899
  5 O    -0.00026   -0.12523    3.48399
  6 O     0.00005    0.10507   -3.00566
  7 Re   -0.00047   -0.04368   -0.25730
  8 Re    0.00075    0.32697   -1.06415
  9 O     3.42798   -0.06716   -0.15834
 10 O    -3.42764   -0.06701   -0.15726
 11 O     0.00039    0.22072    2.73848
 12 O    -0.00105    0.02649    0.08102
 13 Re    0.00273   -0.24135    0.01915
 14 Re   -0.00499   -0.00010    0.01740
 15 O    -0.01115    0.00179    0.01338
 16 O     0.01472    0.00164    0.01217
 17 O     0.00039   -0.13330    0.95793
 18 O     0.00291   -0.00408   -0.02653
 19 Re   -0.00198   -0.00835   -0.10122
 20 Re    0.00440    0.15915   -0.43463
 21 O    -0.03385    0.15096    0.23115
 22 O     0.03456    0.15534    0.22929
 23 O    -0.00092   -0.01976    0.11306
 24 O     0.00002    0.01686    0.11274
 25 Re    0.00010   -0.03481   -2.99342
 26 Re   -0.00009   -0.00378    2.04531
 27 O     3.38821   -0.04274   -0.45055
 28 O    -3.38819   -0.04271   -0.45061
 29 O    -0.00012    0.07570    3.45257
 30 O     0.00014   -0.02914   -3.04687
 31 Re   -0.00039   -0.03707   -0.22146
 32 Re    0.00054   -0.23517   -1.08050
 33 O     3.58417   -0.03502   -0.26960
 34 O    -3.58389   -0.03516   -0.26881
 35 O     0.00055   -0.03574    2.90315
 36 O    -0.00040   -0.08456    0.09539
 37 Re    0.00260    0.23793   -0.17347
 38 Re   -0.00501   -0.01970    0.01209
 39 O    -0.01510   -0.00474    0.02169
 40 O     0.01783   -0.00486    0.01979
 41 O     0.00237   -0.00951    0.05021
 42 O     0.00293   -0.00351   -0.00378
 43 Re    0.00161   -0.01201   -0.15306
 44 Re    0.00427    0.13506   -0.13747
 45 O    -0.13041   -0.13592    0.19057
 46 O     0.13090   -0.14128    0.18987
 47 O    -0.00147    0.02080    0.03490
 48 O    -0.00002   -0.02888    0.12306
 49 Re   -0.00003   -0.05778   -2.94019
 50 Re    0.00000    0.02743    1.93936
 51 O     3.38269    0.04219   -0.45141
 52 O    -3.38264    0.04218   -0.45144
 53 O    -0.00022   -0.01681    3.49719
 54 O     0.00003   -0.06740   -2.99946
 55 Re   -0.00030    0.06585   -0.16368
 56 Re    0.00124    0.03292   -0.44192
 57 O     3.42993    0.09531   -0.14966
 58 O    -3.42970    0.09530   -0.14885
 59 O     0.00019   -0.08529    2.61490
 60 O    -0.00031    0.03781   -0.00504
 61 Re    0.00160    0.04047    0.00243
 62 Re   -0.00378   -0.00125    0.00633
 63 O     0.00056   -0.01247    0.01149
 64 O     0.00112   -0.01192    0.01086
 65 O    -0.00127    0.03119   -0.06820
 66 O     0.00232    0.01162   -0.01233
 67 Re    0.00500   -0.00911   -0.07583
 68 Re    0.00601    0.11005    0.14369
 69 O    -0.00828   -0.00472   -0.00459
 70 O    -0.00655    0.01339   -0.01517
 71 O     0.00070    0.01539    0.09227
 72 N     0.00731   -0.11194   -0.66083
 73 N     0.08112   -0.27563   -0.52246
 74 O     0.00102   -0.02420   -0.01118

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.479648    1.457581   25.032858    ( 0.0000,  0.0000,  0.0000)
  73 N      3.451157    1.713989   26.116596    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486416    4.279824   24.435131    ( 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  20:50:27  -3.23   +inf  -607.110147    3      1      
iter:   2  20:54:01  -2.49  -2.49  -612.686724    3      1      
iter:   3  20:57:34  -2.85  -1.66  -606.993126    3      1      
iter:   4  21:01:04  -3.57  -3.13  -606.989944    2      1      
iter:   5  21:04:34  -3.98  -3.48  -606.989135    2      1      
iter:   6  21:08:04  -4.39  -3.82  -606.988964    2      1      
iter:   7  21:11:32  -4.69  -3.96  -606.988872    2      1      
iter:   8  21:14:57  -4.90  -4.22  -606.988812    2      1      
iter:   9  21:18:23  -5.50  -4.06  -606.989066    2      1      
iter:  10  21:21:50  -5.45  -3.55  -606.988601    2      1      
iter:  11  21:25:16  -5.73  -4.43  -606.988630    2      1      
iter:  12  21:28:43  -6.04  -4.32  -606.988582    2      1      
iter:  13  21:32:08  -6.26  -4.34  -606.988622    2      1      
iter:  14  21:35:35  -6.40  -4.59  -606.988641    2      1      
iter:  15  21:39:01  -6.75  -4.68  -606.988588    2      1      
iter:  16  21:42:27  -6.83  -4.40  -606.988655    2      1      
iter:  17  21:45:50  -6.92  -4.74  -606.988667    2      1      
iter:  18  21:49:08  -7.09  -4.55  -606.988624    2      1      
iter:  19  21:52:32  -7.22  -4.53  -606.988648    2      1      
iter:  20  21:55:56  -7.44  -5.03  -606.988644    2      1      

Converged after 20 iterations.

Dipole moment: (-56.483698, -37.023867, -0.115314) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +566.768315
Potential:     -659.037770
External:        +0.000000
XC:            -540.532825
Entropy (-ST):   -1.667603
Local:          +26.647436
--------------------------
Free energy:   -607.822446
Extrapolated:  -606.988644

Fermi level: -5.26794

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31388    0.13619
  0   307     -5.30268    0.13022
  0   308     -5.29968    0.12860
  0   309     -5.26656    0.11035

  1   306     -5.48114    0.39732
  1   307     -5.43928    0.37657
  1   308     -5.39360    0.34597
  1   309     -5.36293    0.32049



Forces in eV/Ang:
  0 O     0.00002    0.00766    0.08506
  1 Re    0.00022    0.12083   -2.93759
  2 Re    0.00005   -0.02582    1.93654
  3 O     3.38328    0.00162   -0.49049
  4 O    -3.38338    0.00163   -0.49053
  5 O    -0.00020   -0.12514    3.48274
  6 O     0.00005    0.10492   -3.00891
  7 Re   -0.00037   -0.04371   -0.25870
  8 Re    0.00080    0.32661   -1.06557
  9 O     3.42806   -0.06716   -0.15861
 10 O    -3.42790   -0.06698   -0.15749
 11 O     0.00036    0.22080    2.73850
 12 O    -0.00091    0.02650    0.08135
 13 Re    0.00278   -0.24209    0.01951
 14 Re   -0.00487   -0.00032    0.01704
 15 O    -0.01128    0.00181    0.01323
 16 O     0.01461    0.00170    0.01210
 17 O    -0.00260   -0.12691    0.95890
 18 O     0.00277   -0.00348   -0.02712
 19 Re   -0.00150   -0.00841   -0.09972
 20 Re    0.01725    0.13931   -0.43272
 21 O    -0.03605    0.15099    0.23141
 22 O     0.03543    0.15438    0.23001
 23 O    -0.00043   -0.02027    0.11270
 24 O     0.00004    0.01687    0.11330
 25 Re   -0.00001   -0.03482   -2.99539
 26 Re   -0.00007   -0.00378    2.04195
 27 O     3.38772   -0.04272   -0.45206
 28 O    -3.38772   -0.04270   -0.45212
 29 O    -0.00013    0.07571    3.45129
 30 O     0.00013   -0.02911   -3.04987
 31 Re   -0.00036   -0.03706   -0.22284
 32 Re    0.00038   -0.23502   -1.08160
 33 O     3.58417   -0.03501   -0.26985
 34 O    -3.58389   -0.03505   -0.26909
 35 O     0.00055   -0.03579    2.90294
 36 O    -0.00053   -0.08438    0.09511
 37 Re    0.00209    0.23746   -0.17505
 38 Re   -0.00493   -0.01974    0.01218
 39 O    -0.01489   -0.00452    0.02188
 40 O     0.01759   -0.00480    0.02003
 41 O     0.00266   -0.00956    0.05066
 42 O     0.00294   -0.00358   -0.00361
 43 Re    0.00213   -0.01195   -0.15336
 44 Re    0.00352    0.13295   -0.14801
 45 O    -0.13031   -0.13600    0.18939
 46 O     0.12943   -0.14182    0.18926
 47 O    -0.00147    0.02132    0.03446
 48 O    -0.00010   -0.02885    0.12361
 49 Re    0.00008   -0.05764   -2.94201
 50 Re    0.00001    0.02739    1.93589
 51 O     3.38222    0.04219   -0.45292
 52 O    -3.38217    0.04218   -0.45294
 53 O    -0.00027   -0.01676    3.49599
 54 O     0.00002   -0.06729   -3.00268
 55 Re   -0.00037    0.06591   -0.16497
 56 Re    0.00131    0.03293   -0.44306
 57 O     3.43010    0.09532   -0.15001
 58 O    -3.42974    0.09530   -0.14914
 59 O     0.00018   -0.08534    2.61486
 60 O    -0.00032    0.03825   -0.00428
 61 Re    0.00175    0.04035    0.00245
 62 Re   -0.00376   -0.00105    0.00605
 63 O     0.00062   -0.01258    0.01169
 64 O     0.00108   -0.01201    0.01102
 65 O    -0.00108    0.02987   -0.07012
 66 O     0.00232    0.01096   -0.01291
 67 Re    0.00537   -0.00918   -0.07536
 68 Re    0.00509    0.11131    0.14334
 69 O    -0.00857   -0.00476   -0.00444
 70 O    -0.00665    0.01426   -0.01583
 71 O     0.00071    0.01584    0.09248
 72 N    -0.05775   -0.03947   -0.56680
 73 N     0.02256   -0.33294   -0.68450
 74 O     0.00409   -0.02725    0.00482

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.478825    1.463850   25.032828    ( 0.0000,  0.0000,  0.0000)
  73 N      3.457933    1.718146   26.116663    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486622    4.278097   24.435298    ( 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  22:16:03  -3.60   +inf  -606.989913    2      1      
iter:   2  22:19:29  -3.83  -3.20  -607.205334    3      1      
iter:   3  22:22:56  -4.08  -2.36  -606.987216    2      1      
iter:   4  22:26:21  -4.78  -3.72  -606.986916    2      1      
iter:   5  22:29:48  -5.22  -4.21  -606.986808    2      1      
iter:   6  22:33:13  -5.34  -4.40  -606.986702    2      1      
iter:   7  22:36:40  -5.62  -4.48  -606.986695    2      1      
iter:   8  22:40:06  -5.92  -4.60  -606.986683    2      1      
iter:   9  22:43:32  -6.56  -4.21  -606.986800    2      1      
iter:  10  22:46:58  -6.84  -4.44  -606.986748    2      1      
iter:  11  22:50:25  -7.06  -4.84  -606.986742    2      1      
iter:  12  22:53:50  -7.23  -4.70  -606.986776    2      1      
iter:  13  22:57:17  -7.30  -4.62  -606.986740    2      1      
iter:  14  23:00:44  -7.54  -4.98  -606.986730    2      1      

Converged after 14 iterations.

Dipole moment: (-56.483934, -37.020244, -0.115154) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +566.895657
Potential:     -659.142856
External:        +0.000000
XC:            -540.553480
Entropy (-ST):   -1.667647
Local:          +26.647773
--------------------------
Free energy:   -607.820554
Extrapolated:  -606.986730

Fermi level: -5.26747

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31343    0.13620
  0   307     -5.30207    0.13014
  0   308     -5.29924    0.12862
  0   309     -5.26591    0.11024

  1   306     -5.48094    0.39744
  1   307     -5.43889    0.37662
  1   308     -5.39304    0.34590
  1   309     -5.36246    0.32049



Forces in eV/Ang:
  0 O    -0.00004    0.00764    0.08486
  1 Re    0.00020    0.12103   -2.93664
  2 Re    0.00005   -0.02586    1.93957
  3 O     3.38355    0.00163   -0.48910
  4 O    -3.38363    0.00162   -0.48913
  5 O    -0.00024   -0.12514    3.48364
  6 O     0.00005    0.10495   -3.00661
  7 Re   -0.00043   -0.04359   -0.25885
  8 Re    0.00077    0.32670   -1.06452
  9 O     3.42788   -0.06718   -0.15900
 10 O    -3.42761   -0.06702   -0.15791
 11 O     0.00037    0.22065    2.73864
 12 O    -0.00101    0.02642    0.08149
 13 Re    0.00282   -0.24195    0.01867
 14 Re   -0.00499   -0.00017    0.01741
 15 O    -0.01116    0.00181    0.01311
 16 O     0.01462    0.00171    0.01195
 17 O    -0.00096   -0.13161    0.95666
 18 O     0.00277   -0.00423   -0.02727
 19 Re   -0.00209   -0.00790   -0.09972
 20 Re    0.00946    0.15331   -0.43276
 21 O    -0.03388    0.15120    0.23308
 22 O     0.03391    0.15469    0.23062
 23 O    -0.00114   -0.01943    0.11350
 24 O     0.00003    0.01688    0.11313
 25 Re    0.00006   -0.03487   -2.99440
 26 Re   -0.00008   -0.00376    2.04486
 27 O     3.38798   -0.04271   -0.45069
 28 O    -3.38796   -0.04268   -0.45075
 29 O    -0.00013    0.07571    3.45209
 30 O     0.00014   -0.02911   -3.04779
 31 Re   -0.00039   -0.03717   -0.22289
 32 Re    0.00048   -0.23512   -1.08060
 33 O     3.58405   -0.03501   -0.27016
 34 O    -3.58377   -0.03511   -0.26939
 35 O     0.00055   -0.03574    2.90313
 36 O    -0.00046   -0.08470    0.09594
 37 Re    0.00243    0.23900   -0.17413
 38 Re   -0.00500   -0.01960    0.01276
 39 O    -0.01498   -0.00468    0.02127
 40 O     0.01768   -0.00488    0.01944
 41 O     0.00252   -0.01001    0.04843
 42 O     0.00284   -0.00305   -0.00403
 43 Re    0.00159   -0.01113   -0.15207
 44 Re    0.00359    0.13388   -0.14928
 45 O    -0.13127   -0.13704    0.19202
 46 O     0.13105   -0.14229    0.19069
 47 O    -0.00163    0.02043    0.03598
 48 O    -0.00005   -0.02886    0.12348
 49 Re    0.00001   -0.05770   -2.94110
 50 Re    0.00000    0.02741    1.93890
 51 O     3.38247    0.04217   -0.45155
 52 O    -3.38243    0.04216   -0.45158
 53 O    -0.00024   -0.01688    3.49704
 54 O     0.00003   -0.06730   -3.00036
 55 Re   -0.00033    0.06590   -0.16514
 56 Re    0.00127    0.03306   -0.44195
 57 O     3.42984    0.09532   -0.15035
 58 O    -3.42957    0.09530   -0.14951
 59 O     0.00019   -0.08521    2.61490
 60 O    -0.00032    0.03806   -0.00433
 61 Re    0.00165    0.04018    0.00174
 62 Re   -0.00378   -0.00124    0.00714
 63 O     0.00052   -0.01253    0.01129
 64 O     0.00117   -0.01201    0.01067
 65 O    -0.00115    0.03037   -0.06889
 66 O     0.00228    0.01122   -0.01298
 67 Re    0.00500   -0.00966   -0.07623
 68 Re    0.00573    0.11165    0.14795
 69 O    -0.00865   -0.00565   -0.00267
 70 O    -0.00632    0.01308   -0.01389
 71 O     0.00056    0.01578    0.09296
 72 N    -0.02162   -0.11172   -0.61327
 73 N     0.03452   -0.34563   -0.56285
 74 O     0.00140   -0.00576    0.00433

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.478494    1.462747   25.033256    ( 0.0000,  0.0000,  0.0000)
  73 N      3.455538    1.716554   26.117144    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486478    4.278300   24.435235    ( 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  23:35:02  -4.48   +inf  -607.014816    2      1      
iter:   2  23:38:29  -3.16  -2.82  -608.317397    3      1      
iter:   3  23:41:54  -3.44  -1.97  -606.987672    3      1      
iter:   4  23:45:21  -4.23  -3.61  -606.987078    2      1      
iter:   5  23:48:47  -4.70  -3.93  -606.986915    2      1      
iter:   6  23:52:14  -5.05  -4.46  -606.986857    2      1      
iter:   7  23:55:39  -5.32  -4.66  -606.986821    2      1      
iter:   8  23:59:06  -5.68  -4.78  -606.986787    2      1      
iter:   9  00:02:32  -6.02  -5.00  -606.986786    2      1      
iter:  10  00:05:59  -6.38  -5.01  -606.986769    2      1      
iter:  11  00:09:25  -6.59  -4.92  -606.986790    2      1      
iter:  12  00:12:51  -6.89  -5.10  -606.986768    2      1      
iter:  13  00:16:18  -7.09  -4.83  -606.986782    2      1      
iter:  14  00:19:44  -7.35  -5.30  -606.986778    2      1      
iter:  15  00:23:11  -7.56  -5.20  -606.986785    2      1      

Converged after 15 iterations.

Dipole moment: (-56.483908, -37.021292, -0.114691) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +566.908042
Potential:     -659.152332
External:        +0.000000
XC:            -540.555719
Entropy (-ST):   -1.667621
Local:          +26.647034
--------------------------
Free energy:   -607.820595
Extrapolated:  -606.986785

Fermi level: -5.26718

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31312    0.13619
  0   307     -5.30192    0.13022
  0   308     -5.29893    0.12860
  0   309     -5.26579    0.11034

  1   306     -5.48040    0.39733
  1   307     -5.43853    0.37657
  1   308     -5.39284    0.34597
  1   309     -5.36219    0.32051



Forces in eV/Ang:
  0 O    -0.00003    0.00772    0.08551
  1 Re    0.00021    0.12100   -2.93728
  2 Re    0.00005   -0.02585    1.93786
  3 O     3.38303    0.00164   -0.48960
  4 O    -3.38311    0.00163   -0.48963
  5 O    -0.00023   -0.12518    3.48216
  6 O     0.00005    0.10495   -3.00897
  7 Re   -0.00042   -0.04369   -0.25865
  8 Re    0.00078    0.32664   -1.06576
  9 O     3.42808   -0.06716   -0.15893
 10 O    -3.42782   -0.06700   -0.15783
 11 O     0.00038    0.22080    2.73834
 12 O    -0.00098    0.02620    0.08103
 13 Re    0.00278   -0.24225    0.01902
 14 Re   -0.00494   -0.00046    0.01639
 15 O    -0.01127    0.00186    0.01309
 16 O     0.01472    0.00176    0.01191
 17 O    -0.00127   -0.13127    0.95850
 18 O     0.00282   -0.00384   -0.02693
 19 Re   -0.00196   -0.00805   -0.09993
 20 Re    0.01142    0.15129   -0.43591
 21 O    -0.03410    0.15122    0.23210
 22 O     0.03414    0.15493    0.22999
 23 O    -0.00133   -0.01968    0.11364
 24 O     0.00003    0.01684    0.11382
 25 Re    0.00004   -0.03489   -2.99502
 26 Re   -0.00008   -0.00379    2.04312
 27 O     3.38748   -0.04274   -0.45117
 28 O    -3.38747   -0.04271   -0.45124
 29 O    -0.00013    0.07568    3.45059
 30 O     0.00014   -0.02912   -3.05010
 31 Re   -0.00038   -0.03709   -0.22282
 32 Re    0.00047   -0.23504   -1.08188
 33 O     3.58419   -0.03502   -0.27012
 34 O    -3.58391   -0.03511   -0.26934
 35 O     0.00055   -0.03576    2.90284
 36 O    -0.00047   -0.08454    0.09532
 37 Re    0.00232    0.23882   -0.17465
 38 Re   -0.00496   -0.01967    0.01165
 39 O    -0.01497   -0.00467    0.02167
 40 O     0.01768   -0.00486    0.01981
 41 O     0.00253   -0.00992    0.04925
 42 O     0.00289   -0.00333   -0.00358
 43 Re    0.00177   -0.01149   -0.15316
 44 Re    0.00375    0.13165   -0.15202
 45 O    -0.13124   -0.13687    0.19163
 46 O     0.13086   -0.14254    0.19031
 47 O    -0.00170    0.02070    0.03549
 48 O    -0.00006   -0.02889    0.12415
 49 Re    0.00003   -0.05765   -2.94171
 50 Re    0.00001    0.02742    1.93720
 51 O     3.38198    0.04219   -0.45203
 52 O    -3.38193    0.04218   -0.45206
 53 O    -0.00024   -0.01680    3.49538
 54 O     0.00003   -0.06734   -3.00275
 55 Re   -0.00034    0.06592   -0.16501
 56 Re    0.00127    0.03301   -0.44316
 57 O     3.43005    0.09530   -0.15025
 58 O    -3.42976    0.09528   -0.14940
 59 O     0.00019   -0.08537    2.61465
 60 O    -0.00031    0.03812   -0.00515
 61 Re    0.00161    0.04050    0.00165
 62 Re   -0.00376   -0.00089    0.00573
 63 O     0.00047   -0.01259    0.01144
 64 O     0.00122   -0.01206    0.01079
 65 O    -0.00117    0.03008   -0.06940
 66 O     0.00231    0.01114   -0.01268
 67 Re    0.00524   -0.00937   -0.07627
 68 Re    0.00550    0.11212    0.14574
 69 O    -0.00874   -0.00595   -0.00319
 70 O    -0.00640    0.01300   -0.01474
 71 O     0.00054    0.01570    0.09313
 72 N    -0.01632   -0.08959   -0.61779
 73 N     0.01711   -0.33687   -0.57113
 74 O     0.00196   -0.00889    0.00743

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.478434    1.458432   25.035445    ( 0.0000,  0.0000,  0.0000)
  73 N      3.444461    1.711680   26.119369    ( 0.0000,  0.0000,  0.0000)
  74 O      3.485701    4.276799   24.435185    ( 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  00:54:34  -3.39   +inf  -606.986267    2      1      
iter:   2  00:57:55  -4.14  -3.57  -606.991931    3      1      
iter:   3  01:01:20  -4.58  -3.16  -606.987918    2      1      
iter:   4  01:04:47  -5.03  -3.30  -606.986106    2      1      
iter:   5  01:08:13  -5.30  -4.20  -606.985955    2      1      
iter:   6  01:11:39  -5.26  -4.26  -606.985901    2      1      
iter:   7  01:15:05  -5.72  -4.56  -606.985922    2      1      
iter:   8  01:18:31  -6.22  -4.62  -606.985929    2      1      
iter:   9  01:21:57  -6.58  -4.74  -606.985967    2      1      
iter:  10  01:25:23  -6.91  -4.50  -606.985920    2      1      
iter:  11  01:28:49  -7.00  -4.57  -606.986059    2      1      
iter:  12  01:32:15  -7.46  -4.24  -606.985940    2      1      

Converged after 12 iterations.

Dipole moment: (-56.483591, -37.024467, -0.113589) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +566.907015
Potential:     -659.156351
External:        +0.000000
XC:            -540.549372
Entropy (-ST):   -1.667670
Local:          +26.646603
--------------------------
Free energy:   -607.819775
Extrapolated:  -606.985940

Fermi level: -5.26622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31212    0.13617
  0   307     -5.30092    0.13020
  0   308     -5.29794    0.12859
  0   309     -5.26481    0.11033

  1   306     -5.47942    0.39732
  1   307     -5.43762    0.37660
  1   308     -5.39178    0.34590
  1   309     -5.36119    0.32047



Forces in eV/Ang:
  0 O     0.00004    0.00767    0.08477
  1 Re    0.00021    0.12113   -2.93748
  2 Re    0.00005   -0.02584    1.93809
  3 O     3.38292    0.00163   -0.48956
  4 O    -3.38301    0.00163   -0.48959
  5 O    -0.00017   -0.12504    3.48315
  6 O     0.00004    0.10492   -3.00911
  7 Re   -0.00035   -0.04359   -0.25970
  8 Re    0.00081    0.32642   -1.06554
  9 O     3.42815   -0.06715   -0.15881
 10 O    -3.42803   -0.06696   -0.15768
 11 O     0.00036    0.22076    2.73859
 12 O    -0.00085    0.02608    0.08142
 13 Re    0.00273   -0.24275    0.02025
 14 Re   -0.00478   -0.00031    0.01746
 15 O    -0.01136    0.00184    0.01341
 16 O     0.01468    0.00179    0.01221
 17 O    -0.00358   -0.12882    0.96091
 18 O     0.00283   -0.00379   -0.02662
 19 Re   -0.00117   -0.00833   -0.10151
 20 Re    0.02129    0.14079   -0.44517
 21 O    -0.03489    0.15176    0.23172
 22 O     0.03419    0.15526    0.23026
 23 O    -0.00132   -0.01963    0.11340
 24 O     0.00004    0.01691    0.11309
 25 Re   -0.00004   -0.03502   -2.99525
 26 Re   -0.00007   -0.00379    2.04342
 27 O     3.38736   -0.04272   -0.45114
 28 O    -3.38736   -0.04270   -0.45120
 29 O    -0.00013    0.07573    3.45141
 30 O     0.00013   -0.02910   -3.05022
 31 Re   -0.00036   -0.03720   -0.22377
 32 Re    0.00037   -0.23510   -1.08149
 33 O     3.58424   -0.03505   -0.26997
 34 O    -3.58397   -0.03506   -0.26922
 35 O     0.00055   -0.03577    2.90298
 36 O    -0.00057   -0.08438    0.09565
 37 Re    0.00179    0.23978   -0.17468
 38 Re   -0.00483   -0.01976    0.01269
 39 O    -0.01497   -0.00462    0.02188
 40 O     0.01767   -0.00491    0.02000
 41 O     0.00272   -0.01093    0.04935
 42 O     0.00293   -0.00364   -0.00321
 43 Re    0.00289   -0.01140   -0.15477
 44 Re    0.00320    0.13091   -0.15956
 45 O    -0.13241   -0.13796    0.19093
 46 O     0.13069   -0.14485    0.18926
 47 O    -0.00180    0.02095    0.03510
 48 O    -0.00012   -0.02889    0.12344
 49 Re    0.00012   -0.05768   -2.94190
 50 Re    0.00001    0.02742    1.93748
 51 O     3.38187    0.04219   -0.45200
 52 O    -3.38182    0.04218   -0.45203
 53 O    -0.00028   -0.01694    3.49638
 54 O     0.00002   -0.06730   -3.00291
 55 Re   -0.00039    0.06595   -0.16601
 56 Re    0.00131    0.03317   -0.44269
 57 O     3.43016    0.09528   -0.15016
 58 O    -3.42977    0.09526   -0.14928
 59 O     0.00017   -0.08531    2.61490
 60 O    -0.00030    0.03834   -0.00462
 61 Re    0.00153    0.04047    0.00134
 62 Re   -0.00368   -0.00102    0.00688
 63 O     0.00055   -0.01257    0.01168
 64 O     0.00116   -0.01204    0.01098
 65 O    -0.00106    0.02980   -0.06952
 66 O     0.00238    0.01121   -0.01233
 67 Re    0.00616   -0.00917   -0.07770
 68 Re    0.00430    0.11316    0.14441
 69 O    -0.01022   -0.00772   -0.00095
 70 O    -0.00558    0.01253   -0.01404
 71 O     0.00056    0.01575    0.09317
 72 N    -0.05016   -0.07398   -0.60140
 73 N     0.06204   -0.26534   -0.66409
 74 O     0.00447    0.00414    0.01696

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.477343    1.462152   25.034629    ( 0.0000,  0.0000,  0.0000)
  73 N      3.450362    1.714012   26.118650    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486003    4.277760   24.435270    ( 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  02:20:15  -3.82   +inf  -606.986307    2      1      
iter:   2  02:23:40  -4.46  -3.66  -607.002170    2      1      
iter:   3  02:27:07  -4.72  -2.94  -606.986608    2      1      
iter:   4  02:30:34  -5.23  -3.51  -606.986016    2      1      
iter:   5  02:33:50  -5.77  -4.14  -606.986016    2      1      
iter:   6  02:37:16  -5.71  -4.44  -606.986030    2      1      
iter:   7  02:40:43  -6.05  -4.36  -606.986019    2      1      
iter:   8  02:44:09  -6.33  -4.45  -606.986050    2      1      
iter:   9  02:47:36  -6.47  -4.33  -606.985930    2      1      
iter:  10  02:51:03  -6.97  -4.32  -606.986016    2      1      
iter:  11  02:54:30  -7.38  -4.52  -606.985969    2      1      
iter:  12  02:57:56  -7.77  -4.83  -606.985976    2      1      

Converged after 12 iterations.

Dipole moment: (-56.483858, -37.022624, -0.113636) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +566.963244
Potential:     -659.199551
External:        +0.000000
XC:            -540.562404
Entropy (-ST):   -1.667666
Local:          +26.646569
--------------------------
Free energy:   -607.819809
Extrapolated:  -606.985976

Fermi level: -5.26621

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31209    0.13616
  0   307     -5.30097    0.13023
  0   308     -5.29790    0.12857
  0   309     -5.26487    0.11036

  1   306     -5.47941    0.39732
  1   307     -5.43756    0.37657
  1   308     -5.39184    0.34595
  1   309     -5.36123    0.32051



Forces in eV/Ang:
  0 O    -0.00002    0.00767    0.08507
  1 Re    0.00021    0.12103   -2.93697
  2 Re    0.00005   -0.02582    1.93836
  3 O     3.38312    0.00163   -0.48944
  4 O    -3.38320    0.00163   -0.48947
  5 O    -0.00022   -0.12505    3.48302
  6 O     0.00005    0.10486   -3.00862
  7 Re   -0.00041   -0.04363   -0.25915
  8 Re    0.00080    0.32648   -1.06545
  9 O     3.42805   -0.06718   -0.15907
 10 O    -3.42780   -0.06702   -0.15797
 11 O     0.00037    0.22078    2.73819
 12 O    -0.00100    0.02631    0.08113
 13 Re    0.00273   -0.24265    0.01902
 14 Re   -0.00493   -0.00037    0.01655
 15 O    -0.01133    0.00192    0.01296
 16 O     0.01475    0.00180    0.01181
 17 O    -0.00153   -0.13142    0.96010
 18 O     0.00274   -0.00360   -0.02692
 19 Re   -0.00176   -0.00816   -0.10005
 20 Re    0.01034    0.14807   -0.44540
 21 O    -0.03466    0.15205    0.23345
 22 O     0.03436    0.15494    0.23028
 23 O    -0.00084   -0.02014    0.11330
 24 O     0.00003    0.01688    0.11338
 25 Re    0.00005   -0.03494   -2.99475
 26 Re   -0.00008   -0.00378    2.04369
 27 O     3.38756   -0.04272   -0.45102
 28 O    -3.38755   -0.04269   -0.45108
 29 O    -0.00013    0.07568    3.45137
 30 O     0.00013   -0.02910   -3.04979
 31 Re   -0.00039   -0.03718   -0.22322
 32 Re    0.00047   -0.23497   -1.08151
 33 O     3.58417   -0.03503   -0.27027
 34 O    -3.58389   -0.03511   -0.26950
 35 O     0.00055   -0.03576    2.90254
 36 O    -0.00048   -0.08472    0.09549
 37 Re    0.00212    0.23943   -0.17503
 38 Re   -0.00495   -0.01977    0.01200
 39 O    -0.01485   -0.00467    0.02143
 40 O     0.01755   -0.00491    0.01960
 41 O     0.00278   -0.01016    0.04964
 42 O     0.00278   -0.00356   -0.00328
 43 Re    0.00243   -0.01154   -0.15450
 44 Re    0.00208    0.13346   -0.15376
 45 O    -0.13181   -0.13728    0.19085
 46 O     0.13058   -0.14275    0.18851
 47 O    -0.00142    0.02096    0.03531
 48 O    -0.00006   -0.02888    0.12369
 49 Re    0.00003   -0.05763   -2.94141
 50 Re    0.00001    0.02740    1.93774
 51 O     3.38205    0.04217   -0.45188
 52 O    -3.38200    0.04217   -0.45191
 53 O    -0.00025   -0.01695    3.49645
 54 O     0.00003   -0.06725   -3.00239
 55 Re   -0.00035    0.06595   -0.16545
 56 Re    0.00128    0.03309   -0.44265
 57 O     3.42999    0.09531   -0.15044
 58 O    -3.42969    0.09530   -0.14959
 59 O     0.00018   -0.08533    2.61439
 60 O    -0.00029    0.03810   -0.00510
 61 Re    0.00156    0.04062    0.00122
 62 Re   -0.00377   -0.00091    0.00609
 63 O     0.00056   -0.01260    0.01126
 64 O     0.00115   -0.01207    0.01063
 65 O    -0.00107    0.02995   -0.06952
 66 O     0.00226    0.01103   -0.01269
 67 Re    0.00578   -0.00924   -0.07654
 68 Re    0.00505    0.11381    0.14723
 69 O    -0.00911   -0.00678   -0.00263
 70 O    -0.00635    0.01288   -0.01473
 71 O     0.00068    0.01580    0.09306
 72 N    -0.03875   -0.11701   -0.62843
 73 N    -0.01107   -0.33346   -0.57573
 74 O     0.00410    0.00346    0.00626

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.475301    1.470515   25.032793    ( 0.0000,  0.0000,  0.0000)
  73 N      3.463878    1.719176   26.117315    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486710    4.279380   24.435470    ( 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  03:25:03  -3.14   +inf  -606.987528    2      1      
iter:   2  03:28:30  -3.71  -3.26  -607.141427    3      1      
iter:   3  03:31:56  -4.07  -2.43  -606.985710    2      1      
iter:   4  03:35:23  -4.64  -4.08  -606.985782    2      1      
iter:   5  03:38:49  -4.89  -4.04  -606.985836    2      1      
iter:   6  03:42:15  -5.01  -3.85  -606.985577    2      1      
iter:   7  03:45:41  -5.27  -4.29  -606.985609    2      1      
iter:   8  03:49:09  -5.69  -4.46  -606.985554    2      1      
iter:   9  03:52:36  -6.24  -3.87  -606.985643    2      1      
iter:  10  03:56:02  -6.50  -4.32  -606.985621    2      1      
iter:  11  03:59:19  -6.56  -4.55  -606.985571    2      1      
iter:  12  04:02:46  -7.02  -4.52  -606.985576    2      1      
iter:  13  04:06:13  -7.36  -4.75  -606.985584    2      1      
iter:  14  04:09:38  -7.24  -4.85  -606.985543    2      1      
iter:  15  04:13:05  -7.39  -4.44  -606.985645    2      1      
iter:  16  04:16:30  -7.54  -4.43  -606.985603    2      1      

Converged after 16 iterations.

Dipole moment: (-56.484458, -37.017931, -0.114453) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +566.974858
Potential:     -659.201445
External:        +0.000000
XC:            -540.571478
Entropy (-ST):   -1.667640
Local:          +26.646283
--------------------------
Free energy:   -607.819423
Extrapolated:  -606.985603

Fermi level: -5.26708

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31291    0.13613
  0   307     -5.30196    0.13030
  0   308     -5.29869    0.12853
  0   309     -5.26583    0.11042

  1   306     -5.48027    0.39732
  1   307     -5.43830    0.37650
  1   308     -5.39288    0.34608
  1   309     -5.36213    0.32054



Forces in eV/Ang:
  0 O    -0.00013    0.00766    0.08576
  1 Re    0.00018    0.12084   -2.93734
  2 Re    0.00006   -0.02582    1.93795
  3 O     3.38326    0.00164   -0.48970
  4 O    -3.38331    0.00161   -0.48973
  5 O    -0.00032   -0.12516    3.48255
  6 O     0.00007    0.10478   -3.00834
  7 Re   -0.00053   -0.04369   -0.25979
  8 Re    0.00072    0.32662   -1.06605
  9 O     3.42779   -0.06719   -0.15972
 10 O    -3.42733   -0.06708   -0.15868
 11 O     0.00041    0.22078    2.73846
 12 O    -0.00114    0.02649    0.08097
 13 Re    0.00266   -0.24207    0.01725
 14 Re   -0.00510   -0.00045    0.01598
 15 O    -0.01096    0.00184    0.01219
 16 O     0.01465    0.00174    0.01094
 17 O     0.00259   -0.13763    0.95607
 18 O     0.00289   -0.00394   -0.02773
 19 Re   -0.00286   -0.00771   -0.09989
 20 Re   -0.00508    0.17440   -0.43514
 21 O    -0.03106    0.15079    0.23273
 22 O     0.03240    0.15505    0.22913
 23 O    -0.00212   -0.01945    0.11458
 24 O     0.00001    0.01685    0.11402
 25 Re    0.00018   -0.03481   -2.99516
 26 Re   -0.00009   -0.00377    2.04326
 27 O     3.38769   -0.04273   -0.45130
 28 O    -3.38766   -0.04268   -0.45136
 29 O    -0.00013    0.07558    3.45105
 30 O     0.00015   -0.02912   -3.04951
 31 Re   -0.00042   -0.03713   -0.22384
 32 Re    0.00066   -0.23472   -1.08230
 33 O     3.58396   -0.03500   -0.27093
 34 O    -3.58368   -0.03521   -0.27013
 35 O     0.00056   -0.03572    2.90279
 36 O    -0.00032   -0.08533    0.09585
 37 Re    0.00283    0.23921   -0.17526
 38 Re   -0.00504   -0.01962    0.01145
 39 O    -0.01495   -0.00480    0.02072
 40 O     0.01766   -0.00482    0.01885
 41 O     0.00241   -0.00932    0.05004
 42 O     0.00276   -0.00307   -0.00367
 43 Re    0.00096   -0.01046   -0.15457
 44 Re    0.00408    0.13339   -0.14281
 45 O    -0.13237   -0.13604    0.19552
 46 O     0.13318   -0.14134    0.19213
 47 O    -0.00195    0.02036    0.03617
 48 O     0.00004   -0.02886    0.12433
 49 Re   -0.00009   -0.05748   -2.94179
 50 Re   -0.00001    0.02740    1.93731
 51 O     3.38218    0.04218   -0.45214
 52 O    -3.38214    0.04217   -0.45217
 53 O    -0.00018   -0.01689    3.49613
 54 O     0.00005   -0.06717   -3.00211
 55 Re   -0.00025    0.06596   -0.16602
 56 Re    0.00119    0.03290   -0.44307
 57 O     3.42968    0.09529   -0.15104
 58 O    -3.42954    0.09529   -0.15025
 59 O     0.00020   -0.08534    2.61469
 60 O    -0.00029    0.03772   -0.00533
 61 Re    0.00135    0.04087    0.00154
 62 Re   -0.00376   -0.00083    0.00555
 63 O     0.00047   -0.01254    0.01047
 64 O     0.00119   -0.01206    0.00990
 65 O    -0.00138    0.02992   -0.07011
 66 O     0.00226    0.01081   -0.01323
 67 Re    0.00473   -0.00977   -0.07725
 68 Re    0.00650    0.11123    0.14852
 69 O    -0.00735   -0.00524   -0.00458
 70 O    -0.00759    0.01347   -0.01600
 71 O     0.00036    0.01551    0.09362
 72 N     0.01532   -0.17347   -0.66722
 73 N     0.04400   -0.25731   -0.48661
 74 O     0.00175   -0.02549   -0.00838

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.475924    1.466977   25.033976    ( 0.0000,  0.0000,  0.0000)
  73 N      3.457280    1.716673   26.118532    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486270    4.278072   24.435381    ( 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  04:54:19  -3.75   +inf  -607.006912    2      1      
iter:   2  04:57:45  -3.20  -2.82  -608.232092    3      1      
iter:   3  05:01:13  -3.47  -1.98  -606.986478    3      1      
iter:   4  05:04:40  -4.15  -3.52  -606.985518    2      1      
iter:   5  05:08:05  -4.68  -3.90  -606.985294    2      1      
iter:   6  05:11:32  -5.05  -4.29  -606.985235    2      1      
iter:   7  05:14:58  -5.33  -4.42  -606.985090    2      1      
iter:   8  05:18:25  -5.56  -4.51  -606.985043    2      1      
iter:   9  05:21:52  -6.17  -4.31  -606.985593    2      1      
iter:  10  05:25:17  -6.14  -3.78  -606.985103    2      1      
iter:  11  05:28:44  -6.44  -4.58  -606.985099    2      1      
iter:  12  05:32:09  -6.75  -4.58  -606.985132    2      1      
iter:  13  05:35:35  -6.94  -4.77  -606.985117    2      1      
iter:  14  05:39:02  -7.15  -4.86  -606.985115    2      1      
iter:  15  05:42:21  -7.45  -4.98  -606.985149    2      1      

Converged after 15 iterations.

Dipole moment: (-56.484312, -37.019958, -0.113592) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +566.956694
Potential:     -659.191083
External:        +0.000000
XC:            -540.563196
Entropy (-ST):   -1.667595
Local:          +26.646234
--------------------------
Free energy:   -607.818946
Extrapolated:  -606.985149

Fermi level: -5.26668

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31243    0.13610
  0   307     -5.30179    0.13042
  0   308     -5.29819    0.12848
  0   309     -5.26570    0.11057

  1   306     -5.47954    0.39718
  1   307     -5.43776    0.37642
  1   308     -5.39261    0.34618
  1   309     -5.36174    0.32055



Forces in eV/Ang:
  0 O    -0.00007    0.00766    0.08559
  1 Re    0.00019    0.12082   -2.93820
  2 Re    0.00005   -0.02580    1.93697
  3 O     3.38244    0.00164   -0.48998
  4 O    -3.38251    0.00162   -0.49001
  5 O    -0.00028   -0.12499    3.48168
  6 O     0.00006    0.10463   -3.01152
  7 Re   -0.00048   -0.04364   -0.26022
  8 Re    0.00076    0.32634   -1.06640
  9 O     3.42802   -0.06718   -0.15966
 10 O    -3.42766   -0.06705   -0.15859
 11 O     0.00039    0.22086    2.73841
 12 O    -0.00104    0.02644    0.08103
 13 Re    0.00268   -0.24257    0.01807
 14 Re   -0.00501   -0.00074    0.01589
 15 O    -0.01102    0.00196    0.01246
 16 O     0.01461    0.00183    0.01126
 17 O     0.00121   -0.13575    0.95820
 18 O     0.00289   -0.00338   -0.02780
 19 Re   -0.00224   -0.00763   -0.09950
 20 Re    0.00201    0.16435   -0.43959
 21 O    -0.03229    0.15094    0.23191
 22 O     0.03317    0.15530    0.22950
 23 O    -0.00144   -0.01998    0.11427
 24 O     0.00002    0.01688    0.11388
 25 Re    0.00011   -0.03490   -2.99605
 26 Re   -0.00009   -0.00376    2.04236
 27 O     3.38687   -0.04272   -0.45156
 28 O    -3.38685   -0.04269   -0.45162
 29 O    -0.00013    0.07556    3.45006
 30 O     0.00014   -0.02914   -3.05272
 31 Re   -0.00041   -0.03722   -0.22424
 32 Re    0.00058   -0.23465   -1.08243
 33 O     3.58413   -0.03499   -0.27089
 34 O    -3.58384   -0.03515   -0.27009
 35 O     0.00056   -0.03571    2.90257
 36 O    -0.00037   -0.08513    0.09558
 37 Re    0.00249    0.23966   -0.17574
 38 Re   -0.00500   -0.01958    0.01198
 39 O    -0.01477   -0.00472    0.02103
 40 O     0.01750   -0.00482    0.01919
 41 O     0.00266   -0.00982    0.04996
 42 O     0.00283   -0.00315   -0.00287
 43 Re    0.00177   -0.01017   -0.15629
 44 Re    0.00406    0.13428   -0.15193
 45 O    -0.13182   -0.13706    0.19277
 46 O     0.13183   -0.14338    0.19032
 47 O    -0.00188    0.02089    0.03553
 48 O    -0.00002   -0.02889    0.12416
 49 Re   -0.00003   -0.05738   -2.94264
 50 Re   -0.00000    0.02737    1.93633
 51 O     3.38136    0.04217   -0.45242
 52 O    -3.38132    0.04216   -0.45245
 53 O    -0.00021   -0.01698    3.49540
 54 O     0.00003   -0.06702   -3.00522
 55 Re   -0.00030    0.06603   -0.16645
 56 Re    0.00124    0.03300   -0.44311
 57 O     3.42995    0.09525   -0.15109
 58 O    -3.42972    0.09525   -0.15028
 59 O     0.00019   -0.08547    2.61454
 60 O    -0.00027    0.03773   -0.00497
 61 Re    0.00140    0.04092    0.00103
 62 Re   -0.00377   -0.00058    0.00578
 63 O     0.00049   -0.01266    0.01081
 64 O     0.00119   -0.01214    0.01024
 65 O    -0.00130    0.02899   -0.07102
 66 O     0.00230    0.01029   -0.01350
 67 Re    0.00533   -0.00970   -0.07803
 68 Re    0.00572    0.11362    0.14856
 69 O    -0.00866   -0.00696   -0.00315
 70 O    -0.00674    0.01247   -0.01523
 71 O     0.00048    0.01575    0.09365
 72 N     0.02304   -0.09753   -0.64086
 73 N     0.04861   -0.28191   -0.53001
 74 O     0.00409   -0.00549    0.00441

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.476951    1.462575   25.035972    ( 0.0000,  0.0000,  0.0000)
  73 N      3.445896    1.711576   26.121039    ( 0.0000,  0.0000,  0.0000)
  74 O      3.485531    4.276410   24.435320    ( 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  06:10:01  -3.27   +inf  -607.160086    3      1      
iter:   2  06:13:28  -2.33  -2.39  -615.541306    3      1      
iter:   3  06:16:54  -2.66  -1.60  -607.012533    3      1      
iter:   4  06:20:21  -3.32  -2.80  -606.992530    3      1      
iter:   5  06:23:46  -3.79  -3.15  -606.985595    2      1      
iter:   6  06:27:13  -4.15  -3.64  -606.985059    2      1      
iter:   7  06:30:40  -4.46  -3.89  -606.984621    2      1      
iter:   8  06:34:05  -4.73  -4.07  -606.984352    2      1      
iter:   9  06:37:32  -5.08  -4.17  -606.984254    2      1      
iter:  10  06:40:57  -5.40  -4.36  -606.984279    2      1      
iter:  11  06:44:24  -5.69  -4.40  -606.984332    2      1      
iter:  12  06:47:50  -5.94  -4.22  -606.984234    2      1      
iter:  13  06:51:17  -6.24  -4.32  -606.984425    2      1      
iter:  14  06:54:33  -6.42  -4.18  -606.984339    2      1      
iter:  15  06:57:57  -6.60  -4.55  -606.984318    2      1      
iter:  16  07:01:22  -6.76  -4.70  -606.984311    2      1      
iter:  17  07:04:46  -6.99  -4.89  -606.984306    2      1      
iter:  18  07:08:10  -7.02  -4.74  -606.984260    2      1      
iter:  19  07:11:35  -7.39  -4.54  -606.984316    2      1      
iter:  20  07:14:59  -7.44  -4.72  -606.984274    2      1      

Converged after 20 iterations.

Dipole moment: (-56.483911, -37.022868, -0.113679) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +566.879102
Potential:     -659.131229
External:        +0.000000
XC:            -540.543807
Entropy (-ST):   -1.667721
Local:          +26.645520
--------------------------
Free energy:   -607.818134
Extrapolated:  -606.984274

Fermi level: -5.26614

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31208    0.13619
  0   307     -5.30076    0.13015
  0   308     -5.29792    0.12862
  0   309     -5.26462    0.11026

  1   306     -5.47957    0.39742
  1   307     -5.43754    0.37660
  1   308     -5.39165    0.34586
  1   309     -5.36114    0.32049



Forces in eV/Ang:
  0 O     0.00001    0.00765    0.08479
  1 Re    0.00021    0.12110   -2.93744
  2 Re    0.00005   -0.02587    1.93918
  3 O     3.38373    0.00163   -0.49011
  4 O    -3.38382    0.00163   -0.49014
  5 O    -0.00021   -0.12504    3.48320
  6 O     0.00005    0.10488   -3.00615
  7 Re   -0.00038   -0.04367   -0.25831
  8 Re    0.00080    0.32643   -1.06522
  9 O     3.42798   -0.06723   -0.15899
 10 O    -3.42779   -0.06706   -0.15788
 11 O     0.00037    0.22054    2.73903
 12 O    -0.00093    0.02645    0.08140
 13 Re    0.00272   -0.24280    0.01918
 14 Re   -0.00489   -0.00036    0.01663
 15 O    -0.01130    0.00184    0.01252
 16 O     0.01468    0.00175    0.01139
 17 O    -0.00184   -0.13252    0.96082
 18 O     0.00276   -0.00373   -0.02731
 19 Re   -0.00160   -0.00838   -0.10071
 20 Re    0.01361    0.15112   -0.44918
 21 O    -0.03437    0.15190    0.23199
 22 O     0.03398    0.15535    0.22999
 23 O    -0.00055   -0.02022    0.11373
 24 O     0.00003    0.01689    0.11317
 25 Re    0.00001   -0.03502   -2.99519
 26 Re   -0.00008   -0.00375    2.04455
 27 O     3.38817   -0.04273   -0.45171
 28 O    -3.38817   -0.04271   -0.45177
 29 O    -0.00014    0.07577    3.45141
 30 O     0.00013   -0.02916   -3.04727
 31 Re   -0.00038   -0.03709   -0.22252
 32 Re    0.00045   -0.23508   -1.08132
 33 O     3.58409   -0.03501   -0.27020
 34 O    -3.58381   -0.03507   -0.26944
 35 O     0.00056   -0.03571    2.90342
 36 O    -0.00050   -0.08515    0.09592
 37 Re    0.00194    0.24069   -0.17483
 38 Re   -0.00492   -0.01968    0.01187
 39 O    -0.01475   -0.00470    0.02092
 40 O     0.01746   -0.00493    0.01911
 41 O     0.00298   -0.01082    0.04855
 42 O     0.00281   -0.00340   -0.00299
 43 Re    0.00278   -0.01082   -0.15433
 44 Re    0.00246    0.13332   -0.15788
 45 O    -0.13299   -0.13779    0.19035
 46 O     0.13133   -0.14467    0.18831
 47 O    -0.00158    0.02130    0.03498
 48 O    -0.00009   -0.02888    0.12355
 49 Re    0.00007   -0.05759   -2.94188
 50 Re    0.00001    0.02742    1.93855
 51 O     3.38267    0.04219   -0.45256
 52 O    -3.38262    0.04218   -0.45259
 53 O    -0.00027   -0.01706    3.49648
 54 O     0.00002   -0.06722   -2.99989
 55 Re   -0.00037    0.06592   -0.16477
 56 Re    0.00129    0.03327   -0.44218
 57 O     3.42993    0.09529   -0.15040
 58 O    -3.42959    0.09528   -0.14954
 59 O     0.00018   -0.08513    2.61517
 60 O    -0.00027    0.03818   -0.00505
 61 Re    0.00149    0.04054    0.00087
 62 Re   -0.00375   -0.00096    0.00606
 63 O     0.00078   -0.01255    0.01080
 64 O     0.00092   -0.01203    0.01018
 65 O    -0.00107    0.03002   -0.06941
 66 O     0.00226    0.01090   -0.01301
 67 Re    0.00601   -0.00959   -0.07720
 68 Re    0.00471    0.11384    0.14533
 69 O    -0.01063   -0.00846   -0.00049
 70 O    -0.00530    0.01213   -0.01353
 71 O     0.00069    0.01572    0.09325
 72 N    -0.02263   -0.07039   -0.56036
 73 N     0.05977   -0.26267   -0.67077
 74 O     0.00691    0.01701    0.01205

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.476837    1.459037   25.038301    ( 0.0000,  0.0000,  0.0000)
  73 N      3.435339    1.706968   26.123288    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484888    4.275549   24.435239    ( 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  07:42:06  -3.43   +inf  -606.997988    2      1      
iter:   2  07:45:32  -3.36  -2.94  -607.714800    3      1      
iter:   3  07:48:58  -3.61  -2.09  -606.982896    3      1      
iter:   4  07:52:24  -4.36  -3.82  -606.982701    2      1      
iter:   5  07:55:50  -4.79  -3.99  -606.982597    2      1      
iter:   6  07:59:16  -5.12  -4.28  -606.982451    2      1      
iter:   7  08:02:43  -5.32  -4.43  -606.982428    2      1      
iter:   8  08:06:09  -5.58  -4.51  -606.982431    2      1      
iter:   9  08:09:36  -6.06  -4.69  -606.982434    1      1      
iter:  10  08:13:02  -6.25  -4.71  -606.982590    2      1      
iter:  11  08:16:29  -6.71  -4.19  -606.982440    2      1      
iter:  12  08:19:54  -6.99  -4.57  -606.982458    2      1      
iter:  13  08:23:13  -7.21  -4.71  -606.982457    2      1      
iter:  14  08:26:39  -7.36  -4.96  -606.982455    2      1      
iter:  15  08:30:04  -7.61  -4.98  -606.982444    2      1      

Converged after 15 iterations.

Dipole moment: (-56.483469, -37.025635, -0.112750) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +566.882977
Potential:     -659.133853
External:        +0.000000
XC:            -540.542880
Entropy (-ST):   -1.667747
Local:          +26.645186
--------------------------
Free energy:   -607.816317
Extrapolated:  -606.982444

Fermi level: -5.26542

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31134    0.13618
  0   307     -5.30006    0.13016
  0   308     -5.29720    0.12862
  0   309     -5.26395    0.11029

  1   306     -5.47871    0.39736
  1   307     -5.43686    0.37663
  1   308     -5.39084    0.34579
  1   309     -5.36041    0.32048



Forces in eV/Ang:
  0 O     0.00007    0.00767    0.08444
  1 Re    0.00022    0.12126   -2.93694
  2 Re    0.00005   -0.02582    1.93650
  3 O     3.38338    0.00162   -0.48997
  4 O    -3.38348    0.00163   -0.49000
  5 O    -0.00015   -0.12507    3.48308
  6 O     0.00004    0.10498   -3.00809
  7 Re   -0.00032   -0.04364   -0.25717
  8 Re    0.00084    0.32638   -1.06514
  9 O     3.42817   -0.06713   -0.15824
 10 O    -3.42810   -0.06694   -0.15710
 11 O     0.00035    0.22085    2.73826
 12 O    -0.00083    0.02627    0.08153
 13 Re    0.00274   -0.24340    0.02077
 14 Re   -0.00478   -0.00040    0.01729
 15 O    -0.01149    0.00187    0.01359
 16 O     0.01473    0.00182    0.01246
 17 O    -0.00437   -0.13076    0.96322
 18 O     0.00271   -0.00391   -0.02670
 19 Re   -0.00079   -0.00833   -0.10081
 20 Re    0.02236    0.14096   -0.45787
 21 O    -0.03545    0.15258    0.23359
 22 O     0.03424    0.15564    0.23214
 23 O     0.00001   -0.01993    0.11391
 24 O     0.00004    0.01692    0.11286
 25 Re   -0.00006   -0.03512   -2.99454
 26 Re   -0.00007   -0.00381    2.04187
 27 O     3.38783   -0.04273   -0.45153
 28 O    -3.38784   -0.04271   -0.45160
 29 O    -0.00014    0.07580    3.45118
 30 O     0.00012   -0.02910   -3.04934
 31 Re   -0.00037   -0.03707   -0.22129
 32 Re    0.00036   -0.23518   -1.08119
 33 O     3.58418   -0.03507   -0.26943
 34 O    -3.58390   -0.03506   -0.26869
 35 O     0.00056   -0.03577    2.90266
 36 O    -0.00059   -0.08478    0.09586
 37 Re    0.00151    0.24133   -0.17491
 38 Re   -0.00485   -0.01977    0.01195
 39 O    -0.01499   -0.00469    0.02206
 40 O     0.01768   -0.00503    0.02026
 41 O     0.00310   -0.01149    0.04843
 42 O     0.00281   -0.00368   -0.00306
 43 Re    0.00397   -0.01159   -0.15374
 44 Re    0.00104    0.13190   -0.16199
 45 O    -0.13438   -0.13907    0.19091
 46 O     0.13140   -0.14660    0.18906
 47 O    -0.00132    0.02106    0.03550
 48 O    -0.00014   -0.02890    0.12318
 49 Re    0.00014   -0.05766   -2.94133
 50 Re    0.00002    0.02742    1.93587
 51 O     3.38234    0.04219   -0.45240
 52 O    -3.38229    0.04219   -0.45243
 53 O    -0.00030   -0.01706    3.49608
 54 O     0.00001   -0.06737   -3.00196
 55 Re   -0.00042    0.06583   -0.16355
 56 Re    0.00133    0.03332   -0.44229
 57 O     3.43014    0.09523   -0.14959
 58 O    -3.42972    0.09522   -0.14869
 59 O     0.00016   -0.08540    2.61447
 60 O    -0.00026    0.03831   -0.00522
 61 Re    0.00149    0.04065    0.00075
 62 Re   -0.00372   -0.00099    0.00652
 63 O     0.00070   -0.01252    0.01182
 64 O     0.00101   -0.01200    0.01118
 65 O    -0.00090    0.03010   -0.06932
 66 O     0.00227    0.01132   -0.01250
 67 Re    0.00685   -0.00938   -0.07709
 68 Re    0.00371    0.11519    0.14733
 69 O    -0.01121   -0.00897    0.00097
 70 O    -0.00517    0.01252   -0.01305
 71 O     0.00089    0.01592    0.09378
 72 N    -0.06801   -0.09070   -0.55382
 73 N     0.05034   -0.27005   -0.64906
 74 O     0.00770    0.02107    0.01930

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.474916    1.462730   25.037928    ( 0.0000,  0.0000,  0.0000)
  73 N      3.441448    1.709089   26.123200    ( 0.0000,  0.0000,  0.0000)
  74 O      3.485253    4.276695   24.435284    ( 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  09:09:54  -3.76   +inf  -606.993960    2      1      
iter:   2  09:12:58  -3.54  -3.01  -607.512734    3      1      
iter:   3  09:16:02  -3.79  -2.16  -606.983125    3      1      
iter:   4  09:19:06  -4.44  -3.56  -606.982368    2      1      
iter:   5  09:22:10  -4.98  -4.21  -606.982324    2      1      
iter:   6  09:25:14  -5.31  -4.44  -606.982201    2      1      
iter:   7  09:28:18  -5.60  -4.54  -606.982255    2      1      
iter:   8  09:31:22  -5.96  -4.60  -606.982166    2      1      
iter:   9  09:34:26  -6.25  -4.14  -606.982259    2      1      
iter:  10  09:37:30  -6.57  -4.49  -606.982244    2      1      
iter:  11  09:40:34  -6.92  -4.63  -606.982227    2      1      
iter:  12  09:43:37  -7.12  -4.71  -606.982221    2      1      
iter:  13  09:46:41  -7.22  -4.82  -606.982241    2      1      
iter:  14  09:49:45  -7.49  -4.99  -606.982222    2      1      

Converged after 14 iterations.

Dipole moment: (-56.483969, -37.023914, -0.113147) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +566.935004
Potential:     -659.176174
External:        +0.000000
XC:            -540.552126
Entropy (-ST):   -1.667776
Local:          +26.644961
--------------------------
Free energy:   -607.816110
Extrapolated:  -606.982222

Fermi level: -5.26544

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31141    0.13621
  0   307     -5.29993    0.13009
  0   308     -5.29728    0.12865
  0   309     -5.26378    0.11019

  1   306     -5.47894    0.39745
  1   307     -5.43696    0.37667
  1   308     -5.39078    0.34573
  1   309     -5.36041    0.32048



Forces in eV/Ang:
  0 O    -0.00000    0.00769    0.08483
  1 Re    0.00020    0.12128   -2.93690
  2 Re    0.00005   -0.02587    1.93889
  3 O     3.38360    0.00163   -0.48943
  4 O    -3.38369    0.00162   -0.48946
  5 O    -0.00020   -0.12519    3.48335
  6 O     0.00005    0.10512   -3.00655
  7 Re   -0.00041   -0.04366   -0.25838
  8 Re    0.00081    0.32649   -1.06525
  9 O     3.42803   -0.06717   -0.15877
 10 O    -3.42781   -0.06701   -0.15766
 11 O     0.00036    0.22072    2.73817
 12 O    -0.00098    0.02614    0.08131
 13 Re    0.00276   -0.24365    0.01925
 14 Re   -0.00497   -0.00011    0.01655
 15 O    -0.01141    0.00172    0.01314
 16 O     0.01481    0.00166    0.01201
 17 O    -0.00214   -0.13325    0.96175
 18 O     0.00267   -0.00402   -0.02725
 19 Re   -0.00221   -0.00802   -0.10015
 20 Re    0.01249    0.14972   -0.45722
 21 O    -0.03441    0.15295    0.23500
 22 O     0.03382    0.15558    0.23128
 23 O    -0.00133   -0.01994    0.11458
 24 O     0.00003    0.01688    0.11324
 25 Re    0.00003   -0.03508   -2.99454
 26 Re   -0.00008   -0.00378    2.04415
 27 O     3.38805   -0.04272   -0.45100
 28 O    -3.38804   -0.04269   -0.45106
 29 O    -0.00014    0.07578    3.45156
 30 O     0.00013   -0.02913   -3.04761
 31 Re   -0.00040   -0.03717   -0.22249
 32 Re    0.00049   -0.23522   -1.08146
 33 O     3.58410   -0.03505   -0.26992
 34 O    -3.58381   -0.03513   -0.26917
 35 O     0.00056   -0.03576    2.90274
 36 O    -0.00050   -0.08517    0.09592
 37 Re    0.00197    0.24180   -0.17561
 38 Re   -0.00498   -0.01977    0.01128
 39 O    -0.01515   -0.00463    0.02155
 40 O     0.01784   -0.00488    0.01979
 41 O     0.00294   -0.01095    0.04779
 42 O     0.00268   -0.00359   -0.00432
 43 Re    0.00250   -0.01164   -0.15206
 44 Re    0.00144    0.13249   -0.15613
 45 O    -0.13472   -0.13846    0.19318
 46 O     0.13247   -0.14458    0.18929
 47 O    -0.00153    0.02064    0.03643
 48 O    -0.00007   -0.02889    0.12355
 49 Re    0.00005   -0.05769   -2.94130
 50 Re    0.00001    0.02744    1.93825
 51 O     3.38255    0.04218   -0.45186
 52 O    -3.38250    0.04217   -0.45190
 53 O    -0.00026   -0.01699    3.49629
 54 O     0.00003   -0.06748   -3.00039
 55 Re   -0.00036    0.06594   -0.16472
 56 Re    0.00128    0.03334   -0.44244
 57 O     3.42992    0.09527   -0.15005
 58 O    -3.42960    0.09527   -0.14919
 59 O     0.00017   -0.08523    2.61456
 60 O    -0.00026    0.03851   -0.00589
 61 Re    0.00147    0.04053    0.00076
 62 Re   -0.00380   -0.00125    0.00584
 63 O     0.00048   -0.01252    0.01134
 64 O     0.00122   -0.01204    0.01078
 65 O    -0.00096    0.03075   -0.06910
 66 O     0.00217    0.01144   -0.01307
 67 Re    0.00599   -0.00973   -0.07602
 68 Re    0.00495    0.11412    0.14776
 69 O    -0.01026   -0.00783   -0.00040
 70 O    -0.00575    0.01314   -0.01392
 71 O     0.00060    0.01611    0.09417
 72 N    -0.03154   -0.13690   -0.57222
 73 N     0.02571   -0.27324   -0.61579
 74 O     0.00584    0.00721    0.01151

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.461419    1.481326   25.038228    ( 0.0000,  0.0000,  0.0000)
  73 N      3.465992    1.714684   26.126102    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486925    4.284259   24.435385    ( 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  10:18:34  -2.42   +inf  -607.087773    3      1      
iter:   2  10:21:37  -2.45  -2.50  -612.328260    3      1      
iter:   3  10:24:41  -2.82  -1.67  -606.983358    3      1      
iter:   4  10:27:45  -3.43  -3.07  -606.977650    3      1      
iter:   5  10:30:49  -3.89  -3.41  -606.977087    2      1      
iter:   6  10:33:53  -4.21  -3.65  -606.976680    2      1      
iter:   7  10:36:57  -4.54  -3.85  -606.976593    2      1      
iter:   8  10:40:00  -4.65  -3.97  -606.976895    2      1      
iter:   9  10:43:04  -5.07  -3.72  -606.977255    2      1      
iter:  10  10:46:08  -5.21  -3.42  -606.976450    2      1      
iter:  11  10:49:13  -5.59  -4.06  -606.976426    2      1      
iter:  12  10:52:17  -5.91  -4.04  -606.976328    2      1      
iter:  13  10:55:21  -6.07  -4.34  -606.976368    2      1      
iter:  14  10:58:25  -6.27  -4.34  -606.976421    2      1      
iter:  15  11:01:29  -6.57  -4.37  -606.976333    2      1      
iter:  16  11:04:33  -6.64  -4.08  -606.976464    2      1      
iter:  17  11:07:37  -6.86  -4.33  -606.976422    2      1      
iter:  18  11:10:41  -6.92  -4.46  -606.976413    2      1      
iter:  19  11:13:45  -7.11  -4.59  -606.976414    2      1      
iter:  20  11:16:50  -7.16  -4.73  -606.976418    2      1      
iter:  21  11:19:54  -7.42  -4.69  -606.976359    2      1      

Converged after 21 iterations.

Dipole moment: (-56.485784, -37.016816, -0.112932) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +566.909575
Potential:     -659.137089
External:        +0.000000
XC:            -540.556983
Entropy (-ST):   -1.667899
Local:          +26.642089
--------------------------
Free energy:   -607.810308
Extrapolated:  -606.976359

Fermi level: -5.26502

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31099    0.13621
  0   307     -5.29941    0.13003
  0   308     -5.29689    0.12867
  0   309     -5.26323    0.11012

  1   306     -5.47875    0.39755
  1   307     -5.43674    0.37678
  1   308     -5.39029    0.34568
  1   309     -5.36003    0.32050



Forces in eV/Ang:
  0 O    -0.00036    0.00762    0.08342
  1 Re    0.00012    0.12118   -2.93517
  2 Re    0.00008   -0.02586    1.93928
  3 O     3.38438    0.00167   -0.48925
  4 O    -3.38436    0.00157   -0.48926
  5 O    -0.00051   -0.12531    3.48528
  6 O     0.00008    0.10519   -3.00401
  7 Re   -0.00083   -0.04378   -0.25642
  8 Re    0.00063    0.32706   -1.06344
  9 O     3.42831   -0.06705   -0.15758
 10 O    -3.42735   -0.06706   -0.15667
 11 O     0.00048    0.22081    2.73890
 12 O    -0.00142    0.02753    0.08260
 13 Re    0.00223   -0.24329    0.01940
 14 Re   -0.00554    0.00034    0.01874
 15 O    -0.01053    0.00161    0.01403
 16 O     0.01496    0.00151    0.01260
 17 O     0.01164   -0.14797    0.96209
 18 O     0.00326   -0.00423   -0.02713
 19 Re   -0.00315   -0.00825   -0.10238
 20 Re   -0.04578    0.20039   -0.46464
 21 O    -0.02895    0.15141    0.23351
 22 O     0.03368    0.15882    0.22935
 23 O    -0.00089   -0.01860    0.11376
 24 O    -0.00004    0.01682    0.11179
 25 Re    0.00050   -0.03486   -2.99264
 26 Re   -0.00013   -0.00376    2.04463
 27 O     3.38881   -0.04277   -0.45083
 28 O    -3.38872   -0.04268   -0.45090
 29 O    -0.00014    0.07560    3.45369
 30 O     0.00018   -0.02919   -3.04509
 31 Re   -0.00054   -0.03709   -0.22053
 32 Re    0.00115   -0.23502   -1.08016
 33 O     3.58429   -0.03496   -0.26892
 34 O    -3.58400   -0.03548   -0.26805
 35 O     0.00056   -0.03573    2.90358
 36 O     0.00008   -0.08675    0.09778
 37 Re    0.00399    0.24100   -0.17576
 38 Re   -0.00531   -0.01990    0.01243
 39 O    -0.01540   -0.00498    0.02235
 40 O     0.01820   -0.00457    0.02048
 41 O     0.00215   -0.00841    0.05128
 42 O     0.00256   -0.00370   -0.00402
 43 Re    0.00152   -0.01379   -0.15191
 44 Re    0.00449    0.14296   -0.12688
 45 O    -0.13724   -0.13451    0.20010
 46 O     0.13988   -0.14076    0.19443
 47 O    -0.00130    0.02010    0.03617
 48 O     0.00026   -0.02883    0.12208
 49 Re   -0.00037   -0.05761   -2.93955
 50 Re   -0.00005    0.02746    1.93866
 51 O     3.38324    0.04219   -0.45169
 52 O    -3.38322    0.04216   -0.45173
 53 O    -0.00001   -0.01705    3.49831
 54 O     0.00009   -0.06742   -2.99791
 55 Re   -0.00008    0.06584   -0.16274
 56 Re    0.00103    0.03295   -0.44015
 57 O     3.42981    0.09516   -0.14879
 58 O    -3.43000    0.09521   -0.14815
 59 O     0.00022   -0.08523    2.61564
 60 O    -0.00016    0.03739   -0.00620
 61 Re    0.00079    0.04162    0.00430
 62 Re   -0.00388   -0.00164    0.00713
 63 O     0.00054   -0.01229    0.01174
 64 O     0.00105   -0.01191    0.01139
 65 O    -0.00173    0.03359   -0.06721
 66 O     0.00211    0.01201   -0.01288
 67 Re    0.00493   -0.00862   -0.07399
 68 Re    0.00821    0.10804    0.14459
 69 O    -0.00618   -0.00128   -0.00781
 70 O    -0.00867    0.01712   -0.01883
 71 O     0.00112    0.01439    0.09225
 72 N     0.09394   -0.25994   -0.60211
 73 N    -0.05961   -0.24916   -0.49519
 74 O     0.00414   -0.09004   -0.03418

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.467013    1.476121   25.038957    ( 0.0000,  0.0000,  0.0000)
  73 N      3.462210    1.716886   26.124693    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486433    4.279657   24.435262    ( 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  11:53:39  -3.34   +inf  -607.241906    3      1      
iter:   2  11:56:43  -2.14  -2.32  -618.791980    3      1      
iter:   3  11:59:47  -2.56  -1.52  -607.012706    3      1      
iter:   4  12:02:50  -3.18  -2.74  -606.979070    2      1      
iter:   5  12:05:53  -3.59  -3.39  -606.978324    3      1      
iter:   6  12:08:57  -4.03  -3.64  -606.978009    2      1      
iter:   7  12:12:00  -4.33  -3.84  -606.977868    2      1      
iter:   8  12:15:04  -4.64  -4.05  -606.977593    2      1      
iter:   9  12:18:08  -4.91  -4.24  -606.977730    2      1      
iter:  10  12:21:12  -5.30  -4.05  -606.977493    2      1      
iter:  11  12:24:16  -5.55  -4.24  -606.977482    2      1      
iter:  12  12:27:20  -5.78  -4.29  -606.977534    2      1      
iter:  13  12:30:24  -6.04  -4.37  -606.977490    2      1      
iter:  14  12:33:28  -6.27  -4.40  -606.977501    2      1      
iter:  15  12:36:32  -6.30  -4.57  -606.977603    2      1      
iter:  16  12:39:36  -6.70  -4.34  -606.977496    2      1      
iter:  17  12:42:39  -6.85  -4.65  -606.977520    2      1      
iter:  18  12:45:43  -6.94  -4.96  -606.977534    2      1      
iter:  19  12:48:47  -7.22  -4.78  -606.977508    2      1      
iter:  20  12:51:51  -7.35  -4.87  -606.977519    2      1      
iter:  21  12:54:55  -7.46  -5.12  -606.977525    2      1      

Converged after 21 iterations.

Dipole moment: (-56.485196, -37.018775, -0.110972) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +567.060064
Potential:     -659.263367
External:        +0.000000
XC:            -540.583683
Entropy (-ST):   -1.667724
Local:          +26.643323
--------------------------
Free energy:   -607.811387
Extrapolated:  -606.977525

Fermi level: -5.26405

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.30985    0.13612
  0   307     -5.29895    0.13031
  0   308     -5.29568    0.12854
  0   309     -5.26286    0.11045

  1   306     -5.47714    0.39728
  1   307     -5.43532    0.37653
  1   308     -5.38971    0.34598
  1   309     -5.35911    0.32055



Forces in eV/Ang:
  0 O    -0.00022    0.00767    0.08470
  1 Re    0.00015    0.12104   -2.93786
  2 Re    0.00005   -0.02580    1.93592
  3 O     3.38323    0.00163   -0.49055
  4 O    -3.38325    0.00159   -0.49057
  5 O    -0.00043   -0.12520    3.48263
  6 O     0.00008    0.10485   -3.00896
  7 Re   -0.00067   -0.04370   -0.25892
  8 Re    0.00067    0.32635   -1.06591
  9 O     3.42827   -0.06710   -0.15867
 10 O    -3.42755   -0.06704   -0.15766
 11 O     0.00045    0.22097    2.73827
 12 O    -0.00137    0.02719    0.08204
 13 Re    0.00222   -0.24427    0.01864
 14 Re   -0.00521   -0.00031    0.01716
 15 O    -0.01072    0.00184    0.01322
 16 O     0.01479    0.00159    0.01193
 17 O     0.00837   -0.14346    0.96203
 18 O     0.00309   -0.00344   -0.02778
 19 Re   -0.00322   -0.00833   -0.09987
 20 Re   -0.02995    0.18255   -0.46702
 21 O    -0.03138    0.15188    0.23719
 22 O     0.03454    0.15706    0.23191
 23 O    -0.00180   -0.02024    0.11600
 24 O    -0.00002    0.01686    0.11311
 25 Re    0.00037   -0.03499   -2.99550
 26 Re   -0.00012   -0.00378    2.04136
 27 O     3.38765   -0.04273   -0.45212
 28 O    -3.38760   -0.04268   -0.45219
 29 O    -0.00014    0.07561    3.45087
 30 O     0.00016   -0.02910   -3.04993
 31 Re   -0.00047   -0.03714   -0.22298
 32 Re    0.00092   -0.23469   -1.08225
 33 O     3.58418   -0.03498   -0.26997
 34 O    -3.58388   -0.03536   -0.26909
 35 O     0.00057   -0.03578    2.90266
 36 O    -0.00008   -0.08670    0.09716
 37 Re    0.00311    0.24257   -0.17661
 38 Re   -0.00511   -0.01978    0.01191
 39 O    -0.01499   -0.00475    0.02198
 40 O     0.01780   -0.00455    0.02009
 41 O     0.00258   -0.00936    0.05058
 42 O     0.00270   -0.00367   -0.00312
 43 Re    0.00134   -0.01176   -0.15567
 44 Re    0.00389    0.13974   -0.15662
 45 O    -0.13469   -0.13799    0.19822
 46 O     0.13618   -0.14336    0.19216
 47 O    -0.00154    0.02064    0.03675
 48 O     0.00014   -0.02888    0.12338
 49 Re   -0.00025   -0.05740   -2.94224
 50 Re   -0.00002    0.02741    1.93531
 51 O     3.38213    0.04219   -0.45298
 52 O    -3.38209    0.04216   -0.45301
 53 O    -0.00011   -0.01709    3.49587
 54 O     0.00005   -0.06725   -3.00286
 55 Re   -0.00017    0.06590   -0.16517
 56 Re    0.00111    0.03314   -0.44226
 57 O     3.42984    0.09518   -0.14995
 58 O    -3.42987    0.09521   -0.14925
 59 O     0.00023   -0.08538    2.61473
 60 O    -0.00018    0.03779   -0.00588
 61 Re    0.00094    0.04125    0.00193
 62 Re   -0.00382   -0.00103    0.00645
 63 O     0.00059   -0.01257    0.01159
 64 O     0.00103   -0.01210    0.01113
 65 O    -0.00166    0.03048   -0.07066
 66 O     0.00221    0.01076   -0.01354
 67 Re    0.00530   -0.00879   -0.07661
 68 Re    0.00699    0.11440    0.15097
 69 O    -0.00823   -0.00542   -0.00400
 70 O    -0.00717    0.01359   -0.01565
 71 O     0.00062    0.01593    0.09491
 72 N     0.01238   -0.15217   -0.70130
 73 N     0.00594   -0.21887   -0.41633
 74 O     0.00411   -0.01773    0.00363

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.468485    1.475118   25.038627    ( 0.0000,  0.0000,  0.0000)
  73 N      3.460426    1.717034   26.124827    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486285    4.278296   24.435362    ( 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  13:15:18  -4.41   +inf  -606.991501    2      1      
iter:   2  13:18:22  -3.38  -2.92  -607.771830    3      1      
iter:   3  13:21:26  -3.62  -2.08  -606.980048    2      1      
iter:   4  13:24:30  -4.36  -3.39  -606.978053    3      1      
iter:   5  13:27:33  -4.86  -4.22  -606.977876    2      1      
iter:   6  13:30:37  -5.23  -4.37  -606.977869    2      1      
iter:   7  13:33:41  -5.53  -4.54  -606.977804    2      1      
iter:   8  13:36:44  -5.78  -4.51  -606.977786    2      1      
iter:   9  13:39:48  -6.22  -4.50  -606.977838    2      1      
iter:  10  13:42:52  -6.51  -4.71  -606.977811    2      1      
iter:  11  13:45:57  -6.75  -4.89  -606.977827    2      1      
iter:  12  13:49:00  -7.04  -4.90  -606.977823    2      1      
iter:  13  13:52:05  -7.26  -4.98  -606.977820    2      1      
iter:  14  13:55:09  -7.41  -5.10  -606.977813    2      1      

Converged after 14 iterations.

Dipole moment: (-56.485055, -37.018585, -0.111362) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +567.025216
Potential:     -659.245963
External:        +0.000000
XC:            -540.566065
Entropy (-ST):   -1.667740
Local:          +26.642870
--------------------------
Free energy:   -607.811683
Extrapolated:  -606.977813

Fermi level: -5.26411

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.30998    0.13616
  0   307     -5.29886    0.13023
  0   308     -5.29582    0.12858
  0   309     -5.26275    0.11035

  1   306     -5.47739    0.39735
  1   307     -5.43547    0.37658
  1   308     -5.38969    0.34591
  1   309     -5.35915    0.32053



Forces in eV/Ang:
  0 O    -0.00020    0.00763    0.08490
  1 Re    0.00016    0.12115   -2.93695
  2 Re    0.00006   -0.02586    1.93868
  3 O     3.38311    0.00164   -0.48920
  4 O    -3.38314    0.00160   -0.48922
  5 O    -0.00039   -0.12506    3.48289
  6 O     0.00008    0.10485   -3.00853
  7 Re   -0.00064   -0.04365   -0.25912
  8 Re    0.00068    0.32647   -1.06546
  9 O     3.42823   -0.06711   -0.15910
 10 O    -3.42758   -0.06704   -0.15809
 11 O     0.00044    0.22080    2.73867
 12 O    -0.00129    0.02658    0.08191
 13 Re    0.00237   -0.24423    0.01908
 14 Re   -0.00520   -0.00024    0.01734
 15 O    -0.01089    0.00188    0.01320
 16 O     0.01488    0.00168    0.01193
 17 O     0.00654   -0.14268    0.96275
 18 O     0.00302   -0.00388   -0.02724
 19 Re   -0.00295   -0.00795   -0.10147
 20 Re   -0.02263    0.17951   -0.46583
 21 O    -0.03108    0.15197    0.23436
 22 O     0.03387    0.15728    0.23023
 23 O    -0.00126   -0.02004    0.11475
 24 O    -0.00001    0.01689    0.11329
 25 Re    0.00031   -0.03503   -2.99456
 26 Re   -0.00011   -0.00375    2.04398
 27 O     3.38753   -0.04273   -0.45077
 28 O    -3.38748   -0.04268   -0.45083
 29 O    -0.00014    0.07561    3.45105
 30 O     0.00015   -0.02914   -3.04975
 31 Re   -0.00046   -0.03718   -0.22311
 32 Re    0.00086   -0.23489   -1.08168
 33 O     3.58420   -0.03498   -0.27033
 34 O    -3.58391   -0.03532   -0.26947
 35 O     0.00057   -0.03572    2.90313
 36 O    -0.00015   -0.08601    0.09712
 37 Re    0.00303    0.24266   -0.17555
 38 Re   -0.00511   -0.01978    0.01239
 39 O    -0.01513   -0.00493    0.02163
 40 O     0.01793   -0.00477    0.01976
 41 O     0.00256   -0.01026    0.04934
 42 O     0.00269   -0.00349   -0.00326
 43 Re    0.00168   -0.01139   -0.15623
 44 Re    0.00358    0.13829   -0.15597
 45 O    -0.13453   -0.13784    0.19446
 46 O     0.13559   -0.14377    0.18957
 47 O    -0.00148    0.02078    0.03583
 48 O     0.00011   -0.02888    0.12358
 49 Re   -0.00020   -0.05747   -2.94136
 50 Re   -0.00002    0.02744    1.93804
 51 O     3.38201    0.04218   -0.45164
 52 O    -3.38197    0.04215   -0.45167
 53 O    -0.00013   -0.01717    3.49621
 54 O     0.00006   -0.06720   -3.00233
 55 Re   -0.00019    0.06593   -0.16534
 56 Re    0.00113    0.03321   -0.44175
 57 O     3.42986    0.09518   -0.15038
 58 O    -3.42984    0.09521   -0.14965
 59 O     0.00022   -0.08532    2.61505
 60 O    -0.00020    0.03777   -0.00578
 61 Re    0.00101    0.04147    0.00149
 62 Re   -0.00382   -0.00102    0.00674
 63 O     0.00050   -0.01249    0.01123
 64 O     0.00113   -0.01201    0.01077
 65 O    -0.00154    0.03091   -0.06947
 66 O     0.00219    0.01121   -0.01297
 67 Re    0.00540   -0.00934   -0.07781
 68 Re    0.00675    0.11453    0.14904
 69 O    -0.00893   -0.00661   -0.00303
 70 O    -0.00651    0.01269   -0.01497
 71 O     0.00073    0.01551    0.09373
 72 N     0.01944   -0.14255   -0.61672
 73 N     0.00745   -0.24346   -0.49552
 74 O     0.00253   -0.01385    0.00437

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.475032    1.470687   25.037204    ( 0.0000,  0.0000,  0.0000)
  73 N      3.453234    1.717662   26.125357    ( 0.0000,  0.0000,  0.0000)
  74 O      3.485822    4.273759   24.435659    ( 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  14:21:00  -3.29   +inf  -607.004942    3      1      
iter:   2  14:24:04  -3.21  -2.85  -608.009882    3      1      
iter:   3  14:27:08  -3.52  -2.01  -606.988249    3      1      
iter:   4  14:30:12  -4.04  -3.00  -606.979027    3      1      
iter:   5  14:33:16  -4.64  -3.85  -606.978627    2      1      
iter:   6  14:36:20  -4.81  -3.85  -606.978192    2      1      
iter:   7  14:39:24  -5.03  -4.00  -606.978130    2      1      
iter:   8  14:42:27  -5.18  -3.97  -606.978647    2      1      
iter:   9  14:45:31  -5.93  -3.75  -606.978103    2      1      
iter:  10  14:48:38  -5.92  -3.83  -606.978045    2      1      
iter:  11  14:51:42  -6.39  -4.22  -606.978068    2      1      
iter:  12  14:54:46  -6.47  -4.34  -606.978056    2      1      
iter:  13  14:57:49  -6.44  -4.51  -606.978084    2      1      
iter:  14  15:00:53  -6.45  -4.51  -606.978175    2      1      
iter:  15  15:03:57  -6.51  -4.24  -606.978077    2      1      
iter:  16  15:07:00  -6.51  -3.81  -606.978096    2      1      
iter:  17  15:10:04  -7.12  -4.63  -606.978080    2      1      
iter:  18  15:13:07  -7.38  -4.81  -606.978068    2      1      
iter:  19  15:16:11  -7.67  -5.02  -606.978062    2      1      

Converged after 19 iterations.

Dipole moment: (-56.484119, -37.016494, -0.114762) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +566.552509
Potential:     -658.870790
External:        +0.000000
XC:            -540.469516
Entropy (-ST):   -1.667756
Local:          +26.643613
--------------------------
Free energy:   -607.811940
Extrapolated:  -606.978062

Fermi level: -5.26716

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31304    0.13616
  0   307     -5.30189    0.13022
  0   308     -5.29888    0.12859
  0   309     -5.26575    0.11033

  1   306     -5.48047    0.39737
  1   307     -5.43849    0.37656
  1   308     -5.39277    0.34594
  1   309     -5.36218    0.32052



Forces in eV/Ang:
  0 O    -0.00005    0.00764    0.08516
  1 Re    0.00019    0.12134   -2.93694
  2 Re    0.00005   -0.02583    1.93890
  3 O     3.38353    0.00162   -0.48937
  4 O    -3.38360    0.00161   -0.48940
  5 O    -0.00027   -0.12516    3.48305
  6 O     0.00006    0.10492   -3.00777
  7 Re   -0.00046   -0.04364   -0.25828
  8 Re    0.00076    0.32634   -1.06503
  9 O     3.42809   -0.06716   -0.15888
 10 O    -3.42776   -0.06702   -0.15779
 11 O     0.00039    0.22079    2.73840
 12 O    -0.00105    0.02650    0.08087
 13 Re    0.00261   -0.24353    0.01910
 14 Re   -0.00497   -0.00030    0.01667
 15 O    -0.01120    0.00187    0.01334
 16 O     0.01477    0.00173    0.01215
 17 O     0.00096   -0.13882    0.96271
 18 O     0.00281   -0.00350   -0.02686
 19 Re   -0.00217   -0.00805   -0.10119
 20 Re    0.00165    0.16913   -0.45391
 21 O    -0.03272    0.15169    0.23047
 22 O     0.03355    0.15570    0.22781
 23 O    -0.00117   -0.01991    0.11144
 24 O     0.00002    0.01692    0.11361
 25 Re    0.00011   -0.03514   -2.99460
 26 Re   -0.00009   -0.00378    2.04422
 27 O     3.38796   -0.04272   -0.45096
 28 O    -3.38794   -0.04269   -0.45103
 29 O    -0.00014    0.07578    3.45105
 30 O     0.00014   -0.02911   -3.04899
 31 Re   -0.00040   -0.03716   -0.22236
 32 Re    0.00058   -0.23503   -1.08125
 33 O     3.58416   -0.03505   -0.27011
 34 O    -3.58387   -0.03519   -0.26930
 35 O     0.00057   -0.03577    2.90275
 36 O    -0.00038   -0.08568    0.09596
 37 Re    0.00230    0.24297   -0.17379
 38 Re   -0.00497   -0.01977    0.01186
 39 O    -0.01497   -0.00480    0.02165
 40 O     0.01771   -0.00490    0.01981
 41 O     0.00279   -0.01198    0.04779
 42 O     0.00276   -0.00376   -0.00329
 43 Re    0.00222   -0.01131   -0.15455
 44 Re    0.00289    0.13525   -0.15816
 45 O    -0.13310   -0.13912    0.18692
 46 O     0.13265   -0.14571    0.18394
 47 O    -0.00183    0.02109    0.03417
 48 O    -0.00003   -0.02888    0.12396
 49 Re   -0.00002   -0.05762   -2.94133
 50 Re    0.00000    0.02742    1.93830
 51 O     3.38246    0.04219   -0.45182
 52 O    -3.38241    0.04217   -0.45185
 53 O    -0.00022   -0.01715    3.49604
 54 O     0.00003   -0.06733   -3.00164
 55 Re   -0.00031    0.06594   -0.16465
 56 Re    0.00123    0.03335   -0.44186
 57 O     3.42991    0.09525   -0.15022
 58 O    -3.42967    0.09525   -0.14940
 59 O     0.00020   -0.08528    2.61469
 60 O    -0.00025    0.03787   -0.00585
 61 Re    0.00131    0.04105   -0.00012
 62 Re   -0.00376   -0.00098    0.00628
 63 O     0.00060   -0.01256    0.01158
 64 O     0.00107   -0.01205    0.01101
 65 O    -0.00127    0.02986   -0.06847
 66 O     0.00226    0.01097   -0.01307
 67 Re    0.00564   -0.00922   -0.07800
 68 Re    0.00533    0.11672    0.14660
 69 O    -0.01160   -0.01032    0.00054
 70 O    -0.00412    0.00982   -0.01227
 71 O     0.00045    0.01544    0.09222
 72 N    -0.01341   -0.04420   -0.22550
 73 N     0.03868   -0.35925   -0.90538
 74 O     0.00518    0.04610    0.00242

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.468357    1.479537   25.038046    ( 0.0000,  0.0000,  0.0000)
  73 N      3.464756    1.719945   26.126649    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486657    4.277501   24.435523    ( 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  15:50:43  -3.07   +inf  -606.975897    2      1      
iter:   2  15:53:47  -3.80  -3.55  -606.978076    3      1      
iter:   3  15:56:50  -4.27  -3.24  -606.976824    2      1      
iter:   4  15:59:54  -4.67  -3.54  -606.975809    2      1      
iter:   5  16:02:58  -4.99  -3.69  -606.975782    2      1      
iter:   6  16:06:01  -5.02  -3.98  -606.975648    2      1      
iter:   7  16:09:06  -5.21  -4.37  -606.975615    2      1      
iter:   8  16:12:09  -5.77  -4.54  -606.975637    2      1      
iter:   9  16:15:13  -6.11  -4.55  -606.975583    2      1      
iter:  10  16:18:17  -6.37  -4.40  -606.975614    2      1      
iter:  11  16:21:20  -6.72  -4.53  -606.975769    2      1      
iter:  12  16:24:24  -6.87  -4.11  -606.975585    2      1      
iter:  13  16:27:28  -7.21  -4.60  -606.975584    2      1      
iter:  14  16:30:32  -7.44  -4.81  -606.975607    2      1      

Converged after 14 iterations.

Dipole moment: (-56.485149, -37.013788, -0.113928) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +566.649271
Potential:     -658.937266
External:        +0.000000
XC:            -540.497620
Entropy (-ST):   -1.667765
Local:          +26.643890
--------------------------
Free energy:   -607.809490
Extrapolated:  -606.975607

Fermi level: -5.26660

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31244    0.13614
  0   307     -5.30143    0.13027
  0   308     -5.29830    0.12857
  0   309     -5.26531    0.11039

  1   306     -5.47985    0.39734
  1   307     -5.43792    0.37655
  1   308     -5.39225    0.34596
  1   309     -5.36169    0.32057



Forces in eV/Ang:
  0 O    -0.00024    0.00767    0.08514
  1 Re    0.00015    0.12124   -2.93725
  2 Re    0.00006   -0.02581    1.93733
  3 O     3.38339    0.00165   -0.48967
  4 O    -3.38342    0.00159   -0.48968
  5 O    -0.00043   -0.12518    3.48267
  6 O     0.00008    0.10490   -3.00848
  7 Re   -0.00068   -0.04366   -0.25896
  8 Re    0.00069    0.32647   -1.06569
  9 O     3.42818   -0.06711   -0.15911
 10 O    -3.42745   -0.06705   -0.15814
 11 O     0.00043    0.22080    2.73834
 12 O    -0.00133    0.02663    0.08153
 13 Re    0.00234   -0.24390    0.01763
 14 Re   -0.00525   -0.00032    0.01693
 15 O    -0.01083    0.00191    0.01320
 16 O     0.01486    0.00172    0.01187
 17 O     0.00769   -0.14562    0.96015
 18 O     0.00321   -0.00384   -0.02755
 19 Re   -0.00227   -0.00747   -0.09824
 20 Re   -0.02913    0.19271   -0.45135
 21 O    -0.03032    0.15148    0.23664
 22 O     0.03302    0.15692    0.23161
 23 O    -0.00125   -0.01960    0.11423
 24 O    -0.00002    0.01687    0.11358
 25 Re    0.00036   -0.03505   -2.99490
 26 Re   -0.00011   -0.00377    2.04264
 27 O     3.38783   -0.04273   -0.45125
 28 O    -3.38777   -0.04268   -0.45131
 29 O    -0.00014    0.07563    3.45081
 30 O     0.00016   -0.02914   -3.04966
 31 Re   -0.00049   -0.03721   -0.22306
 32 Re    0.00092   -0.23480   -1.08206
 33 O     3.58417   -0.03499   -0.27037
 34 O    -3.58387   -0.03536   -0.26954
 35 O     0.00055   -0.03572    2.90256
 36 O    -0.00008   -0.08640    0.09719
 37 Re    0.00323    0.24326   -0.17511
 38 Re   -0.00515   -0.01975    0.01228
 39 O    -0.01499   -0.00493    0.02177
 40 O     0.01775   -0.00476    0.01987
 41 O     0.00251   -0.00999    0.04863
 42 O     0.00269   -0.00329   -0.00365
 43 Re    0.00217   -0.01148   -0.15231
 44 Re    0.00316    0.13451   -0.15027
 45 O    -0.13505   -0.13799    0.19661
 46 O     0.13621   -0.14337    0.19107
 47 O    -0.00119    0.02019    0.03679
 48 O     0.00015   -0.02890    0.12388
 49 Re   -0.00025   -0.05748   -2.94166
 50 Re   -0.00002    0.02741    1.93671
 51 O     3.38230    0.04218   -0.45211
 52 O    -3.38226    0.04215   -0.45214
 53 O    -0.00011   -0.01716    3.49586
 54 O     0.00006   -0.06728   -3.00230
 55 Re   -0.00018    0.06597   -0.16529
 56 Re    0.00113    0.03320   -0.44210
 57 O     3.42978    0.09517   -0.15041
 58 O    -3.42980    0.09520   -0.14970
 59 O     0.00022   -0.08529    2.61465
 60 O    -0.00019    0.03770   -0.00634
 61 Re    0.00105    0.04117    0.00119
 62 Re   -0.00383   -0.00093    0.00662
 63 O     0.00050   -0.01256    0.01126
 64 O     0.00114   -0.01212    0.01078
 65 O    -0.00161    0.03068   -0.06910
 66 O     0.00222    0.01107   -0.01342
 67 Re    0.00537   -0.00957   -0.07612
 68 Re    0.00690    0.11458    0.15423
 69 O    -0.00850   -0.00634   -0.00234
 70 O    -0.00646    0.01228   -0.01333
 71 O     0.00094    0.01565    0.09405
 72 N     0.01318   -0.14157   -0.36558
 73 N    -0.01652   -0.29519   -0.77134
 74 O     0.00174    0.00594   -0.00357

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
                   ORe             
          ORe   ON     O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 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      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 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      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.469295    1.479516   25.038222    ( 0.0000,  0.0000,  0.0000)
  73 N      3.465059    1.721116   26.126344    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486815    4.277615   24.435438    ( 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  17:14:30  -5.10   +inf  -606.976334    2      1      
iter:   2  17:17:34  -4.41  -3.44  -607.056037    3      1      
iter:   3  17:20:38  -4.59  -2.58  -606.975572    2      1      
iter:   4  17:23:42  -5.38  -4.28  -606.975548    2      1      
iter:   5  17:26:46  -5.79  -4.40  -606.975486    2      1      
iter:   6  17:29:50  -6.09  -4.76  -606.975441    2      1      
iter:   7  17:32:53  -6.49  -5.04  -606.975443    2      1      
iter:   8  17:35:57  -6.90  -5.22  -606.975467    2      1      
iter:   9  17:39:01  -7.06  -4.94  -606.975437    1      1      
iter:  10  17:42:05  -7.46  -4.92  -606.975458    2      1      

Converged after 10 iterations.

Dipole moment: (-56.485063, -37.014003, -0.113274) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10991898.170130)

Kinetic:       +566.729068
Potential:     -659.005418
External:        +0.000000
XC:            -540.508770
Entropy (-ST):   -1.667743
Local:          +26.643533
--------------------------
Free energy:   -607.809329
Extrapolated:  -606.975458

Fermi level: -5.26600

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.31186    0.13615
  0   307     -5.30081    0.13026
  0   308     -5.29771    0.12858
  0   309     -5.26469    0.11038

  1   306     -5.47923    0.39734
  1   307     -5.43735    0.37658
  1   308     -5.39163    0.34595
  1   309     -5.36107    0.32056


