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

User:   hao@node246.cluster
Date:   Tue Jun  1 16:35:13 2021
Arch:   x86_64
Pid:    21621
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: 107.64 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

                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.511815    3.583018   27.536541    ( 0.0000,  0.0000,  0.0000)
  73 N      3.495603    4.652871   27.809652    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486140    4.232973   24.437413    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:39:46  +0.87   +inf  -671.418549    3      1      
iter:   2  16:43:26  -0.05  -0.98  -650.461849    37     1      
iter:   3  16:47:06  +0.32  -1.03  -686.808775    34     1      
iter:   4  16:50:45  -0.09  -1.11  -647.023511    3      1      
iter:   5  16:54:24  -0.72  -1.16  -610.639909    33     1      
iter:   6  16:58:02  -1.41  -1.38  -606.023162    37     1      
iter:   7  17:01:40  -1.60  -1.44  -606.243044    3      1      
iter:   8  17:05:18  -1.41  -1.46  -606.793581    35     1      
iter:   9  17:08:58  -1.43  -1.52  -606.566935    3      1      
iter:  10  17:12:37  -1.59  -1.63  -609.071544    3      1      
iter:  11  17:16:16  -1.85  -1.60  -606.621634    4      1      
iter:  12  17:19:55  -1.77  -1.86  -607.001729    3      1      
iter:  13  17:23:36  -1.93  -1.99  -606.583511    3      1      
iter:  14  17:27:14  -2.16  -2.25  -606.491813    3      1      
iter:  15  17:30:54  -2.42  -2.34  -606.470716    3      1      
iter:  16  17:34:32  -2.45  -2.40  -606.410558    3      1      
iter:  17  17:38:11  -2.61  -2.62  -606.403210    2      1      
iter:  18  17:41:50  -2.85  -2.71  -606.410492    3      1      
iter:  19  17:45:29  -3.12  -2.70  -606.397631    3      1      
iter:  20  17:49:07  -3.31  -2.79  -606.398057    3      1      
iter:  21  17:52:46  -3.38  -2.86  -606.407290    3      1      
iter:  22  17:56:24  -3.48  -2.78  -606.399819    3      1      
iter:  23  18:00:01  -3.51  -2.96  -606.401609    2      1      
iter:  24  18:03:40  -3.61  -3.06  -606.407326    2      1      
iter:  25  18:07:17  -3.77  -3.01  -606.404125    2      1      
iter:  26  18:10:56  -3.82  -3.14  -606.405316    2      1      
iter:  27  18:14:33  -3.95  -3.27  -606.406815    3      1      
iter:  28  18:18:11  -3.94  -3.20  -606.406107    2      1      
iter:  29  18:21:49  -4.03  -3.48  -606.406024    2      1      
iter:  30  18:25:28  -4.17  -3.62  -606.406395    2      1      
iter:  31  18:29:07  -4.38  -3.60  -606.406470    2      1      
iter:  32  18:32:44  -4.51  -3.49  -606.406193    2      1      
iter:  33  18:36:22  -4.66  -3.76  -606.406140    2      1      
iter:  34  18:39:56  -4.84  -3.68  -606.406034    2      1      
iter:  35  18:43:24  -4.97  -3.88  -606.406022    2      1      
iter:  36  18:46:48  -5.08  -3.90  -606.406049    2      1      
iter:  37  18:50:11  -5.24  -3.91  -606.406015    2      1      
iter:  38  18:53:34  -5.47  -3.81  -606.406051    2      1      
iter:  39  18:56:59  -5.66  -3.96  -606.406037    2      1      
iter:  40  19:00:35  -5.85  -3.90  -606.406042    2      1      
iter:  41  19:04:12  -5.98  -3.99  -606.406026    2      1      
iter:  42  19:07:49  -6.09  -4.04  -606.406024    2      1      
iter:  43  19:11:27  -6.33  -4.08  -606.406009    2      1      
iter:  44  19:15:04  -6.46  -4.09  -606.406126    2      1      
iter:  45  19:18:41  -6.45  -4.05  -606.406072    2      1      
iter:  46  19:22:19  -6.62  -3.96  -606.406016    2      1      
iter:  47  19:25:56  -6.98  -4.33  -606.406012    2      1      
iter:  48  19:29:34  -7.31  -4.47  -606.406013    2      1      
iter:  49  19:33:12  -7.32  -4.54  -606.406013    2      1      
iter:  50  19:36:49  -7.21  -4.64  -606.406058    2      1      
iter:  51  19:40:26  -7.58  -4.62  -606.406028    2      1      

Converged after 51 iterations.

Dipole moment: (-56.485070, -36.804642, -0.303641) |e|*Ang

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

Kinetic:       +571.248057
Potential:     -663.151321
External:        +0.000000
XC:            -540.317546
Entropy (-ST):   -1.678433
Local:          +26.653998
--------------------------
Free energy:   -607.245244
Extrapolated:  -606.406028

Fermi level: -5.44732

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49040    0.13468
  0   307     -5.48196    0.13017
  0   308     -5.47736    0.12768
  0   309     -5.44455    0.10957

  1   306     -5.65956    0.39692
  1   307     -5.61822    0.37632
  1   308     -5.56834    0.34237
  1   309     -5.54125    0.31954



Forces in eV/Ang:
  0 O    -0.00007    0.01082    0.07712
  1 Re    0.00018    0.12365   -2.93135
  2 Re    0.00005   -0.02656    1.94207
  3 O     3.37886    0.00178   -0.48883
  4 O    -3.37892    0.00176   -0.48886
  5 O    -0.00022   -0.10038    3.48854
  6 O     0.00007    0.10517   -3.01317
  7 Re   -0.00051   -0.04465   -0.26111
  8 Re    0.00061    0.27877   -1.12530
  9 O     3.44355   -0.06600   -0.16129
 10 O    -3.44314   -0.06581   -0.16020
 11 O     0.00039    0.22352    2.73603
 12 O    -0.00110    0.01476    0.20971
 13 Re    0.00351   -0.43477    0.19666
 14 Re   -0.00497   -0.00244    0.01663
 15 O    -0.03668    0.00432    0.02893
 16 O     0.04011    0.00411    0.02769
 17 O    -0.00103   -0.12766    0.92043
 18 O     0.00288    0.00112   -0.04826
 19 Re   -0.00164   -0.05809   -0.07846
 20 Re    0.00754   -0.21030   -2.59855
 21 O    -0.07359    0.28034    0.39165
 22 O     0.07506    0.28616    0.39223
 23 O    -0.00109   -0.01543    0.03268
 24 O     0.00002    0.01807    0.12842
 25 Re    0.00008   -0.07805   -2.98294
 26 Re   -0.00008   -0.00345    2.04867
 27 O     3.38347   -0.04315   -0.44968
 28 O    -3.38345   -0.04311   -0.44974
 29 O    -0.00011    0.07896    3.41523
 30 O     0.00014   -0.02826   -3.05778
 31 Re   -0.00039   -0.03663   -0.22531
 32 Re    0.00050   -0.23434   -1.09232
 33 O     3.57045   -0.03777   -0.26925
 34 O    -3.57014   -0.03792   -0.26847
 35 O     0.00055   -0.03399    2.89575
 36 O    -0.00042   -0.15701    0.21292
 37 Re    0.00302    0.54570   -0.48875
 38 Re   -0.00502   -0.03333    0.00490
 39 O    -0.01727   -0.00881    0.02890
 40 O     0.01992   -0.00879    0.02702
 41 O     0.00262   -0.06246    0.08089
 42 O     0.00279   -0.01303   -0.01014
 43 Re    0.00216   -0.00961   -0.07149
 44 Re    0.00299    0.12900    0.00694
 45 O    -0.26429   -0.31733    0.29732
 46 O     0.26635   -0.32669    0.29816
 47 O    -0.00171    0.03302   -0.00257
 48 O    -0.00002   -0.03189    0.11785
 49 Re   -0.00000   -0.01589   -2.93410
 50 Re    0.00000    0.02894    1.94224
 51 O     3.37795    0.04213   -0.45105
 52 O    -3.37791    0.04212   -0.45107
 53 O    -0.00023   -0.04622    3.49597
 54 O     0.00005   -0.06784   -3.00917
 55 Re   -0.00032    0.06239   -0.17105
 56 Re    0.00126    0.06992   -0.41687
 57 O     3.42412    0.09270   -0.15050
 58 O    -3.42390    0.09268   -0.14971
 59 O     0.00019   -0.08398    2.60950
 60 O    -0.00036    0.09201   -0.07721
 61 Re    0.00125    0.04298   -0.02343
 62 Re   -0.00375   -0.00119    0.00986
 63 O     0.00950   -0.00968    0.01070
 64 O    -0.00775   -0.00920    0.01010
 65 O    -0.00126    0.07142   -0.16499
 66 O     0.00223    0.01727   -0.02826
 67 Re    0.00550   -0.01023   -0.02466
 68 Re    0.00586    0.26563    0.34689
 69 O    -0.06036   -0.02911    0.02146
 70 O     0.04510   -0.00944    0.00947
 71 O     0.00050    0.00371    0.05305
 72 N    -0.00490   -0.07640    0.07002
 73 N     0.02704    0.08480    0.02114
 74 O     0.00702   -0.04773   -0.00727

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.511777    3.583194   27.536731    ( 0.0000,  0.0000,  0.0000)
  73 N      3.496039    4.654599   27.809540    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486250    4.232401   24.437535    ( 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  20:25:37  -4.07   +inf  -606.555749    3      1      
iter:   2  20:29:05  -2.41  -2.43  -613.925500    2      1      
iter:   3  20:32:38  -2.77  -1.61  -606.442381    3      1      
iter:   4  20:36:16  -3.34  -2.75  -606.411662    3      1      
iter:   5  20:39:53  -3.81  -3.18  -606.406748    3      1      
iter:   6  20:43:31  -4.20  -3.85  -606.406560    2      1      
iter:   7  20:47:08  -4.52  -4.05  -606.406422    2      1      
iter:   8  20:50:46  -4.82  -4.16  -606.406224    2      1      
iter:   9  20:54:23  -5.11  -4.36  -606.406150    2      1      
iter:  10  20:58:01  -5.50  -4.22  -606.406121    2      1      
iter:  11  21:01:38  -5.76  -4.27  -606.406104    2      1      
iter:  12  21:05:16  -6.01  -4.49  -606.406066    2      1      
iter:  13  21:08:53  -6.27  -4.38  -606.406106    2      1      
iter:  14  21:12:32  -6.45  -4.53  -606.406087    2      1      
iter:  15  21:16:06  -6.61  -4.74  -606.406089    2      1      
iter:  16  21:19:39  -6.91  -4.87  -606.406089    2      1      
iter:  17  21:23:12  -6.98  -4.75  -606.406081    2      1      
iter:  18  21:26:46  -7.27  -4.81  -606.406068    2      1      
iter:  19  21:30:19  -7.39  -4.94  -606.406081    2      1      
iter:  20  21:33:53  -7.55  -4.99  -606.406062    2      1      

Converged after 20 iterations.

Dipole moment: (-56.485005, -36.804681, -0.303758) |e|*Ang

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

Kinetic:       +571.296359
Potential:     -663.222146
External:        +0.000000
XC:            -540.285758
Entropy (-ST):   -1.678437
Local:          +26.644702
--------------------------
Free energy:   -607.245281
Extrapolated:  -606.406062

Fermi level: -5.44706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49034    0.13478
  0   307     -5.48134    0.12997
  0   308     -5.47734    0.12780
  0   309     -5.44384    0.10932

  1   306     -5.65976    0.39711
  1   307     -5.61823    0.37647
  1   308     -5.56778    0.34214
  1   309     -5.54096    0.31951



Forces in eV/Ang:
  0 O    -0.00007    0.01075    0.07503
  1 Re    0.00018    0.12393   -2.93139
  2 Re    0.00005   -0.02648    1.94118
  3 O     3.38181    0.00178   -0.49070
  4 O    -3.38187    0.00176   -0.49073
  5 O    -0.00022   -0.10045    3.49220
  6 O     0.00007    0.10529   -3.00637
  7 Re   -0.00051   -0.04473   -0.25880
  8 Re    0.00061    0.27890   -1.12442
  9 O     3.44480   -0.06583   -0.16081
 10 O    -3.44439   -0.06564   -0.15972
 11 O     0.00039    0.22305    2.73743
 12 O    -0.00110    0.01531    0.21357
 13 Re    0.00350   -0.43270    0.19744
 14 Re   -0.00497   -0.00181    0.01792
 15 O    -0.03845    0.00435    0.02857
 16 O     0.04188    0.00415    0.02733
 17 O    -0.00104   -0.12696    0.92174
 18 O     0.00288    0.00090   -0.04677
 19 Re   -0.00164   -0.06050   -0.07798
 20 Re    0.00761   -0.21083   -2.59467
 21 O    -0.07550    0.28019    0.39179
 22 O     0.07694    0.28601    0.39236
 23 O    -0.00110   -0.01528    0.03139
 24 O     0.00002    0.01805    0.12621
 25 Re    0.00008   -0.07798   -2.98278
 26 Re   -0.00009   -0.00347    2.04779
 27 O     3.38648   -0.04305   -0.45158
 28 O    -3.38646   -0.04301   -0.45165
 29 O    -0.00011    0.07906    3.41916
 30 O     0.00014   -0.02827   -3.05112
 31 Re   -0.00039   -0.03651   -0.22333
 32 Re    0.00050   -0.23456   -1.09163
 33 O     3.57157   -0.03768   -0.26916
 34 O    -3.57126   -0.03784   -0.26838
 35 O     0.00055   -0.03402    2.89816
 36 O    -0.00042   -0.15699    0.21664
 37 Re    0.00303    0.54570   -0.48694
 38 Re   -0.00502   -0.03345    0.00596
 39 O    -0.01824   -0.00866    0.02957
 40 O     0.02090   -0.00864    0.02768
 41 O     0.00257   -0.06298    0.07693
 42 O     0.00280   -0.01340   -0.00998
 43 Re    0.00207   -0.01024   -0.06791
 44 Re    0.00311    0.12847    0.01201
 45 O    -0.26399   -0.31661    0.29808
 46 O     0.26613   -0.32579    0.29905
 47 O    -0.00172    0.03155   -0.00172
 48 O    -0.00002   -0.03179    0.11596
 49 Re   -0.00000   -0.01625   -2.93412
 50 Re    0.00000    0.02887    1.94134
 51 O     3.38096    0.04203   -0.45297
 52 O    -3.38092    0.04202   -0.45300
 53 O    -0.00023   -0.04621    3.49983
 54 O     0.00004   -0.06788   -3.00246
 55 Re   -0.00032    0.06235   -0.16897
 56 Re    0.00126    0.07001   -0.41611
 57 O     3.42538    0.09246   -0.15002
 58 O    -3.42516    0.09244   -0.14923
 59 O     0.00019   -0.08361    2.61023
 60 O    -0.00036    0.09217   -0.07589
 61 Re    0.00127    0.04154   -0.02254
 62 Re   -0.00375   -0.00176    0.01050
 63 O     0.00873   -0.00994    0.01088
 64 O    -0.00698   -0.00945    0.01027
 65 O    -0.00127    0.07204   -0.16364
 66 O     0.00224    0.01832   -0.02537
 67 Re    0.00541   -0.00725   -0.02289
 68 Re    0.00593    0.26416    0.34826
 69 O    -0.05870   -0.02973    0.02379
 70 O     0.04354   -0.01024    0.01199
 71 O     0.00051    0.00494    0.05093
 72 N    -0.00776    0.11850    0.12088
 73 N     0.03145   -0.11329   -0.02566
 74 O     0.00705   -0.05098   -0.00733

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.511729    3.584005   27.537278    ( 0.0000,  0.0000,  0.0000)
  73 N      3.496361    4.654767   27.809318    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486327    4.231955   24.437576    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:59:35  -5.08   +inf  -606.408281    3      1      
iter:   2  22:03:12  -4.61  -3.41  -606.422084    3      1      
iter:   3  22:06:49  -4.76  -2.90  -606.412382    2      1      
iter:   4  22:10:28  -5.31  -3.12  -606.406357    2      1      
iter:   5  22:14:05  -6.02  -4.43  -606.406317    2      1      
iter:   6  22:17:43  -6.33  -4.50  -606.406260    2      1      
iter:   7  22:21:20  -6.52  -4.57  -606.406229    2      1      
iter:   8  22:24:57  -6.66  -4.61  -606.406244    2      1      
iter:   9  22:28:29  -6.68  -4.50  -606.406197    2      1      
iter:  10  22:32:02  -7.02  -4.80  -606.406217    2      1      
iter:  11  22:35:35  -7.68  -4.65  -606.406198    2      1      

Converged after 11 iterations.

Dipole moment: (-56.485008, -36.804664, -0.308336) |e|*Ang

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

Kinetic:       +571.477161
Potential:     -663.370762
External:        +0.000000
XC:            -540.319553
Entropy (-ST):   -1.678440
Local:          +26.646177
--------------------------
Free energy:   -607.245418
Extrapolated:  -606.406198

Fermi level: -5.45103

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49422    0.13474
  0   307     -5.48548    0.13006
  0   308     -5.48120    0.12775
  0   309     -5.44801    0.10943

  1   306     -5.66350    0.39701
  1   307     -5.62208    0.37640
  1   308     -5.57188    0.34224
  1   309     -5.54493    0.31951



Forces in eV/Ang:
  0 O    -0.00008    0.01082    0.07578
  1 Re    0.00018    0.12389   -2.93103
  2 Re    0.00005   -0.02647    1.94220
  3 O     3.38124    0.00178   -0.49012
  4 O    -3.38130    0.00176   -0.49015
  5 O    -0.00022   -0.10054    3.49157
  6 O     0.00007    0.10522   -3.00873
  7 Re   -0.00051   -0.04470   -0.25916
  8 Re    0.00061    0.27885   -1.12456
  9 O     3.44489   -0.06580   -0.16081
 10 O    -3.44448   -0.06561   -0.15971
 11 O     0.00039    0.22322    2.73717
 12 O    -0.00110    0.01552    0.21319
 13 Re    0.00350   -0.43305    0.19764
 14 Re   -0.00497   -0.00185    0.01800
 15 O    -0.03855    0.00438    0.02900
 16 O     0.04199    0.00418    0.02777
 17 O    -0.00103   -0.12804    0.92198
 18 O     0.00288    0.00112   -0.04648
 19 Re   -0.00163   -0.06032   -0.07902
 20 Re    0.00762   -0.21050   -2.60023
 21 O    -0.07512    0.28011    0.39100
 22 O     0.07655    0.28592    0.39159
 23 O    -0.00107   -0.01552    0.02851
 24 O     0.00002    0.01805    0.12693
 25 Re    0.00008   -0.07800   -2.98239
 26 Re   -0.00008   -0.00349    2.04878
 27 O     3.38591   -0.04305   -0.45099
 28 O    -3.38589   -0.04301   -0.45105
 29 O    -0.00011    0.07904    3.41857
 30 O     0.00014   -0.02825   -3.05352
 31 Re   -0.00039   -0.03654   -0.22358
 32 Re    0.00050   -0.23448   -1.09174
 33 O     3.57166   -0.03767   -0.26919
 34 O    -3.57134   -0.03783   -0.26840
 35 O     0.00055   -0.03403    2.89778
 36 O    -0.00042   -0.15732    0.21642
 37 Re    0.00305    0.54602   -0.48703
 38 Re   -0.00503   -0.03346    0.00632
 39 O    -0.01843   -0.00866    0.03002
 40 O     0.02109   -0.00864    0.02813
 41 O     0.00259   -0.06321    0.07753
 42 O     0.00282   -0.01355   -0.00963
 43 Re    0.00204   -0.01020   -0.07063
 44 Re    0.00310    0.12903    0.01161
 45 O    -0.26346   -0.31700    0.29652
 46 O     0.26563   -0.32602    0.29768
 47 O    -0.00165    0.03158   -0.00448
 48 O    -0.00002   -0.03186    0.11666
 49 Re   -0.00000   -0.01618   -2.93375
 50 Re    0.00000    0.02887    1.94231
 51 O     3.38039    0.04203   -0.45239
 52 O    -3.38035    0.04202   -0.45241
 53 O    -0.00023   -0.04611    3.49918
 54 O     0.00005   -0.06785   -3.00481
 55 Re   -0.00032    0.06235   -0.16920
 56 Re    0.00126    0.06997   -0.41633
 57 O     3.42550    0.09243   -0.14998
 58 O    -3.42528    0.09241   -0.14919
 59 O     0.00019   -0.08378    2.60994
 60 O    -0.00037    0.09201   -0.07590
 61 Re    0.00130    0.04164   -0.02264
 62 Re   -0.00375   -0.00167    0.01072
 63 O     0.00856   -0.00996    0.01134
 64 O    -0.00681   -0.00947    0.01073
 65 O    -0.00127    0.07151   -0.16437
 66 O     0.00224    0.01811   -0.02533
 67 Re    0.00540   -0.00705   -0.02476
 68 Re    0.00596    0.26533    0.34605
 69 O    -0.05865   -0.03004    0.02315
 70 O     0.04354   -0.01070    0.01158
 71 O     0.00054    0.00513    0.04833
 72 N    -0.00577    0.01182    0.08730
 73 N     0.03204   -0.01083   -0.00577
 74 O     0.00768   -0.05652   -0.01250

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.511623    3.585677   27.538359    ( 0.0000,  0.0000,  0.0000)
  73 N      3.497263    4.655823   27.808727    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486543    4.230664   24.437620    ( 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  23:17:12  -4.38   +inf  -606.449372    3      1      
iter:   2  23:20:50  -2.97  -2.71  -608.602056    3      1      
iter:   3  23:24:28  -3.28  -1.85  -606.407714    3      1      
iter:   4  23:28:05  -3.97  -3.45  -606.407504    3      1      
iter:   5  23:31:42  -4.49  -3.70  -606.406778    2      1      
iter:   6  23:35:20  -4.88  -4.18  -606.406676    2      1      
iter:   7  23:38:57  -5.17  -4.29  -606.406469    2      1      
iter:   8  23:42:35  -5.44  -4.47  -606.406443    2      1      
iter:   9  23:46:09  -5.92  -4.32  -606.406439    2      1      
iter:  10  23:49:42  -6.05  -4.17  -606.406405    2      1      
iter:  11  23:53:15  -6.32  -4.43  -606.406320    2      1      
iter:  12  23:56:48  -6.51  -4.44  -606.406326    2      1      
iter:  13  00:00:21  -6.67  -4.64  -606.406318    2      1      
iter:  14  00:03:53  -6.85  -4.83  -606.406316    2      1      
iter:  15  00:07:26  -7.19  -4.68  -606.406320    2      1      
iter:  16  00:10:59  -7.29  -4.62  -606.406318    2      1      
iter:  17  00:14:32  -7.47  -5.04  -606.406304    2      1      

Converged after 17 iterations.

Dipole moment: (-56.485044, -36.804443, -0.306009) |e|*Ang

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

Kinetic:       +571.627804
Potential:     -663.490137
External:        +0.000000
XC:            -540.350724
Entropy (-ST):   -1.678466
Local:          +26.645986
--------------------------
Free energy:   -607.245537
Extrapolated:  -606.406304

Fermi level: -5.44882

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49198    0.13472
  0   307     -5.48318    0.13001
  0   308     -5.47897    0.12773
  0   309     -5.44573    0.10939

  1   306     -5.66144    0.39708
  1   307     -5.61991    0.37642
  1   308     -5.56963    0.34220
  1   309     -5.54272    0.31950



Forces in eV/Ang:
  0 O    -0.00008    0.01072    0.07494
  1 Re    0.00019    0.12392   -2.93046
  2 Re    0.00005   -0.02646    1.94173
  3 O     3.38144    0.00177   -0.49019
  4 O    -3.38150    0.00175   -0.49022
  5 O    -0.00022   -0.10043    3.49282
  6 O     0.00007    0.10516   -3.00675
  7 Re   -0.00051   -0.04471   -0.25910
  8 Re    0.00061    0.27883   -1.12413
  9 O     3.44457   -0.06586   -0.16074
 10 O    -3.44416   -0.06567   -0.15965
 11 O     0.00039    0.22317    2.73679
 12 O    -0.00110    0.01537    0.21308
 13 Re    0.00349   -0.43275    0.19735
 14 Re   -0.00498   -0.00185    0.01796
 15 O    -0.03850    0.00440    0.02860
 16 O     0.04194    0.00420    0.02736
 17 O    -0.00104   -0.12797    0.92154
 18 O     0.00289    0.00098   -0.04685
 19 Re   -0.00164   -0.06016   -0.07820
 20 Re    0.00776   -0.21130   -2.59712
 21 O    -0.07509    0.27999    0.39216
 22 O     0.07649    0.28579    0.39278
 23 O    -0.00106   -0.01547    0.02988
 24 O     0.00002    0.01807    0.12613
 25 Re    0.00008   -0.07804   -2.98185
 26 Re   -0.00009   -0.00349    2.04833
 27 O     3.38609   -0.04303   -0.45107
 28 O    -3.38607   -0.04300   -0.45113
 29 O    -0.00011    0.07907    3.41972
 30 O     0.00014   -0.02827   -3.05157
 31 Re   -0.00039   -0.03652   -0.22352
 32 Re    0.00049   -0.23450   -1.09133
 33 O     3.57138   -0.03767   -0.26912
 34 O    -3.57107   -0.03782   -0.26834
 35 O     0.00055   -0.03402    2.89751
 36 O    -0.00042   -0.15724    0.21636
 37 Re    0.00308    0.54642   -0.48658
 38 Re   -0.00503   -0.03341    0.00637
 39 O    -0.01831   -0.00867    0.02951
 40 O     0.02097   -0.00865    0.02762
 41 O     0.00250   -0.06370    0.07638
 42 O     0.00284   -0.01342   -0.00991
 43 Re    0.00185   -0.00965   -0.06957
 44 Re    0.00332    0.12931    0.00908
 45 O    -0.26318   -0.31781    0.29679
 46 O     0.26550   -0.32649    0.29825
 47 O    -0.00163    0.03157   -0.00283
 48 O    -0.00002   -0.03178    0.11584
 49 Re   -0.00001   -0.01617   -2.93316
 50 Re    0.00000    0.02887    1.94185
 51 O     3.38057    0.04202   -0.45246
 52 O    -3.38054    0.04201   -0.45248
 53 O    -0.00023   -0.04628    3.50058
 54 O     0.00004   -0.06778   -3.00281
 55 Re   -0.00032    0.06235   -0.16917
 56 Re    0.00127    0.07007   -0.41588
 57 O     3.42515    0.09249   -0.14995
 58 O    -3.42494    0.09246   -0.14916
 59 O     0.00019   -0.08376    2.60960
 60 O    -0.00037    0.09203   -0.07586
 61 Re    0.00135    0.04141   -0.02331
 62 Re   -0.00375   -0.00172    0.01076
 63 O     0.00863   -0.00999    0.01095
 64 O    -0.00688   -0.00949    0.01033
 65 O    -0.00128    0.07130   -0.16455
 66 O     0.00225    0.01804   -0.02571
 67 Re    0.00523   -0.00749   -0.02443
 68 Re    0.00610    0.26616    0.34883
 69 O    -0.05927   -0.03076    0.02526
 70 O     0.04433   -0.01179    0.01406
 71 O     0.00055    0.00513    0.04969
 72 N    -0.00561   -0.13953    0.04355
 73 N     0.02769    0.13356    0.03530
 74 O     0.00765   -0.06029   -0.00655

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.511130    3.591628   27.542179    ( 0.0000,  0.0000,  0.0000)
  73 N      3.501512    4.663893   27.806430    ( 0.0000,  0.0000,  0.0000)
  74 O      3.487578    4.224482   24.438112    ( 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  00:42:56  -3.36   +inf  -606.414404    2      1      
iter:   2  00:46:33  -3.68  -3.12  -606.645623    3      1      
iter:   3  00:50:10  -3.97  -2.32  -606.412325    3      1      
iter:   4  00:53:48  -4.42  -3.11  -606.407164    3      1      
iter:   5  00:57:24  -4.85  -4.06  -606.406823    2      1      
iter:   6  01:01:02  -5.03  -4.19  -606.406831    2      1      
iter:   7  01:04:39  -5.75  -4.35  -606.406863    2      1      
iter:   8  01:08:12  -6.16  -4.53  -606.407022    2      1      
iter:   9  01:11:44  -6.09  -3.82  -606.406902    2      1      
iter:  10  01:15:16  -6.28  -4.13  -606.406953    2      1      
iter:  11  01:18:48  -6.40  -4.29  -606.406826    2      1      
iter:  12  01:22:21  -6.90  -4.43  -606.406843    2      1      
iter:  13  01:25:53  -7.11  -4.81  -606.406843    2      1      
iter:  14  01:29:26  -7.28  -4.77  -606.406848    2      1      
iter:  15  01:32:59  -7.54  -4.51  -606.406845    2      1      

Converged after 15 iterations.

Dipole moment: (-56.484942, -36.803873, -0.304939) |e|*Ang

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

Kinetic:       +571.523785
Potential:     -663.405193
External:        +0.000000
XC:            -540.331881
Entropy (-ST):   -1.678529
Local:          +26.645708
--------------------------
Free energy:   -607.246110
Extrapolated:  -606.406845

Fermi level: -5.44806

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49132    0.13478
  0   307     -5.48230    0.12995
  0   308     -5.47836    0.12781
  0   309     -5.44476    0.10928

  1   306     -5.66078    0.39712
  1   307     -5.61929    0.37650
  1   308     -5.56875    0.34211
  1   309     -5.54196    0.31950



Forces in eV/Ang:
  0 O    -0.00008    0.01081    0.07423
  1 Re    0.00019    0.12435   -2.93064
  2 Re    0.00005   -0.02645    1.94209
  3 O     3.38176    0.00176   -0.48978
  4 O    -3.38181    0.00175   -0.48981
  5 O    -0.00023   -0.10055    3.49289
  6 O     0.00006    0.10525   -3.00673
  7 Re   -0.00050   -0.04466   -0.25870
  8 Re    0.00061    0.27890   -1.12339
  9 O     3.44480   -0.06579   -0.16043
 10 O    -3.44440   -0.06560   -0.15934
 11 O     0.00040    0.22318    2.73779
 12 O    -0.00110    0.01478    0.21312
 13 Re    0.00344   -0.43226    0.19784
 14 Re   -0.00500   -0.00179    0.01837
 15 O    -0.03849    0.00441    0.02898
 16 O     0.04194    0.00419    0.02775
 17 O    -0.00101   -0.12858    0.92343
 18 O     0.00292    0.00078   -0.04558
 19 Re   -0.00161   -0.05997   -0.07720
 20 Re    0.00825   -0.21418   -2.59844
 21 O    -0.07512    0.28003    0.39157
 22 O     0.07635    0.28575    0.39241
 23 O    -0.00094   -0.01529    0.03082
 24 O     0.00002    0.01812    0.12555
 25 Re    0.00007   -0.07821   -2.98193
 26 Re   -0.00009   -0.00354    2.04875
 27 O     3.38640   -0.04303   -0.45065
 28 O    -3.38638   -0.04300   -0.45071
 29 O    -0.00010    0.07921    3.41957
 30 O     0.00015   -0.02825   -3.05163
 31 Re   -0.00038   -0.03651   -0.22310
 32 Re    0.00045   -0.23475   -1.09078
 33 O     3.57151   -0.03768   -0.26881
 34 O    -3.57119   -0.03781   -0.26803
 35 O     0.00055   -0.03406    2.89850
 36 O    -0.00041   -0.15693    0.21709
 37 Re    0.00324    0.54846   -0.48374
 38 Re   -0.00505   -0.03332    0.00681
 39 O    -0.01823   -0.00865    0.02961
 40 O     0.02091   -0.00867    0.02767
 41 O     0.00187   -0.06629    0.07561
 42 O     0.00297   -0.01373   -0.00945
 43 Re    0.00119   -0.00993   -0.06651
 44 Re    0.00321    0.13696    0.00815
 45 O    -0.26100   -0.32318    0.29053
 46 O     0.26416   -0.32977    0.29375
 47 O    -0.00101    0.03161   -0.00114
 48 O    -0.00001   -0.03188    0.11535
 49 Re   -0.00001   -0.01639   -2.93333
 50 Re   -0.00000    0.02889    1.94225
 51 O     3.38091    0.04204   -0.45205
 52 O    -3.38088    0.04202   -0.45207
 53 O    -0.00022   -0.04634    3.50010
 54 O     0.00004   -0.06791   -3.00292
 55 Re   -0.00031    0.06234   -0.16885
 56 Re    0.00127    0.07023   -0.41549
 57 O     3.42530    0.09242   -0.14962
 58 O    -3.42508    0.09238   -0.14883
 59 O     0.00020   -0.08369    2.61052
 60 O    -0.00040    0.09207   -0.07537
 61 Re    0.00163    0.04170   -0.02520
 62 Re   -0.00377   -0.00189    0.01145
 63 O     0.00867   -0.01006    0.01137
 64 O    -0.00694   -0.00951    0.01070
 65 O    -0.00131    0.07128   -0.16167
 66 O     0.00227    0.01848   -0.02495
 67 Re    0.00470   -0.00732   -0.02324
 68 Re    0.00670    0.26691    0.35552
 69 O    -0.06298   -0.03442    0.03112
 70 O     0.04902   -0.01762    0.02208
 71 O     0.00076    0.00496    0.05215
 72 N    -0.05129   -0.06277    0.03517
 73 N    -0.03171    0.02521    0.05230
 74 O     0.00188   -0.03763    0.00454

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.510669    3.592019   27.542065    ( 0.0000,  0.0000,  0.0000)
  73 N      3.501028    4.663425   27.806704    ( 0.0000,  0.0000,  0.0000)
  74 O      3.487546    4.224500   24.438288    ( 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  02:08:24  -5.01   +inf  -606.417793    3      1      
iter:   2  02:12:01  -3.54  -3.01  -606.959619    3      1      
iter:   3  02:15:38  -3.76  -2.16  -606.407496    3      1      
iter:   4  02:19:15  -4.53  -3.60  -606.407094    2      1      
iter:   5  02:22:51  -5.04  -4.25  -606.406948    2      1      
iter:   6  02:26:22  -5.39  -4.56  -606.406859    2      1      
iter:   7  02:29:55  -5.66  -4.65  -606.406823    2      1      
iter:   8  02:33:26  -6.12  -4.56  -606.406804    2      1      
iter:   9  02:36:59  -6.29  -4.49  -606.406795    2      1      
iter:  10  02:40:31  -6.49  -4.88  -606.406775    2      1      
iter:  11  02:44:04  -6.79  -4.62  -606.406788    2      1      
iter:  12  02:47:38  -7.12  -4.98  -606.406772    2      1      
iter:  13  02:51:10  -7.33  -5.09  -606.406776    2      1      
iter:  14  02:54:39  -7.58  -5.09  -606.406775    2      1      

Converged after 14 iterations.

Dipole moment: (-56.485178, -36.803772, -0.307215) |e|*Ang

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

Kinetic:       +571.658259
Potential:     -663.515049
External:        +0.000000
XC:            -540.357155
Entropy (-ST):   -1.678540
Local:          +26.646440
--------------------------
Free energy:   -607.246045
Extrapolated:  -606.406775

Fermi level: -5.44981

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49307    0.13478
  0   307     -5.48404    0.12994
  0   308     -5.48010    0.12782
  0   309     -5.44649    0.10927

  1   306     -5.66254    0.39713
  1   307     -5.62102    0.37649
  1   308     -5.57051    0.34212
  1   309     -5.54371    0.31952



Forces in eV/Ang:
  0 O    -0.00008    0.01079    0.07512
  1 Re    0.00019    0.12433   -2.93048
  2 Re    0.00005   -0.02647    1.94219
  3 O     3.38175    0.00177   -0.49000
  4 O    -3.38181    0.00175   -0.49003
  5 O    -0.00023   -0.10056    3.49278
  6 O     0.00006    0.10535   -3.00616
  7 Re   -0.00051   -0.04467   -0.25861
  8 Re    0.00061    0.27893   -1.12401
  9 O     3.44479   -0.06579   -0.16057
 10 O    -3.44439   -0.06560   -0.15949
 11 O     0.00039    0.22314    2.73719
 12 O    -0.00110    0.01452    0.21234
 13 Re    0.00345   -0.43240    0.19810
 14 Re   -0.00499   -0.00180    0.01824
 15 O    -0.03861    0.00440    0.02915
 16 O     0.04206    0.00419    0.02792
 17 O    -0.00104   -0.12858    0.92293
 18 O     0.00293    0.00082   -0.04560
 19 Re   -0.00162   -0.06006   -0.07810
 20 Re    0.00832   -0.21080   -2.59825
 21 O    -0.07501    0.28008    0.39163
 22 O     0.07626    0.28584    0.39246
 23 O    -0.00098   -0.01533    0.02876
 24 O     0.00002    0.01808    0.12641
 25 Re    0.00007   -0.07819   -2.98177
 26 Re   -0.00009   -0.00354    2.04875
 27 O     3.38641   -0.04303   -0.45087
 28 O    -3.38639   -0.04300   -0.45093
 29 O    -0.00010    0.07915    3.41950
 30 O     0.00015   -0.02826   -3.05102
 31 Re   -0.00038   -0.03652   -0.22308
 32 Re    0.00046   -0.23475   -1.09140
 33 O     3.57150   -0.03768   -0.26893
 34 O    -3.57118   -0.03782   -0.26815
 35 O     0.00055   -0.03410    2.89789
 36 O    -0.00042   -0.15678    0.21637
 37 Re    0.00323    0.54817   -0.48356
 38 Re   -0.00505   -0.03342    0.00640
 39 O    -0.01840   -0.00867    0.03007
 40 O     0.02108   -0.00868    0.02814
 41 O     0.00214   -0.06661    0.07532
 42 O     0.00298   -0.01391   -0.00982
 43 Re    0.00107   -0.01005   -0.06670
 44 Re    0.00492    0.12734    0.01738
 45 O    -0.26167   -0.32198    0.29171
 46 O     0.26463   -0.32902    0.29458
 47 O    -0.00149    0.03128   -0.00325
 48 O    -0.00001   -0.03183    0.11618
 49 Re   -0.00001   -0.01640   -2.93317
 50 Re   -0.00000    0.02892    1.94236
 51 O     3.38091    0.04203   -0.45227
 52 O    -3.38088    0.04202   -0.45229
 53 O    -0.00022   -0.04626    3.49996
 54 O     0.00004   -0.06804   -3.00236
 55 Re   -0.00031    0.06234   -0.16879
 56 Re    0.00127    0.07020   -0.41614
 57 O     3.42527    0.09243   -0.14970
 58 O    -3.42506    0.09239   -0.14891
 59 O     0.00020   -0.08362    2.61002
 60 O    -0.00041    0.09199   -0.07602
 61 Re    0.00161    0.04182   -0.02490
 62 Re   -0.00377   -0.00181    0.01113
 63 O     0.00860   -0.01004    0.01162
 64 O    -0.00687   -0.00950    0.01096
 65 O    -0.00133    0.07109   -0.16254
 66 O     0.00229    0.01853   -0.02508
 67 Re    0.00453   -0.00717   -0.02430
 68 Re    0.00670    0.26849    0.34994
 69 O    -0.06211   -0.03402    0.03017
 70 O     0.04793   -0.01680    0.02072
 71 O     0.00065    0.00525    0.04952
 72 N    -0.03009   -0.17438   -0.00498
 73 N     0.00058    0.13133    0.05087
 74 O     0.00717   -0.06894   -0.00542

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.509496    3.594211   27.542404    ( 0.0000,  0.0000,  0.0000)
  73 N      3.502075    4.667658   27.806263    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488005    4.221327   24.438839    ( 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  03:37:45  -3.95   +inf  -606.445250    3      1      
iter:   2  03:41:22  -2.99  -2.73  -608.419702    3      1      
iter:   3  03:45:00  -3.29  -1.88  -606.412075    3      1      
iter:   4  03:48:34  -3.96  -3.23  -606.407463    3      1      
iter:   5  03:52:08  -4.55  -3.71  -606.407291    2      1      
iter:   6  03:55:42  -4.83  -3.99  -606.407003    2      1      
iter:   7  03:59:14  -5.18  -4.25  -606.407017    2      1      
iter:   8  04:02:46  -5.33  -4.26  -606.407095    2      1      
iter:   9  04:06:19  -5.91  -3.94  -606.407052    2      1      
iter:  10  04:09:51  -5.95  -4.00  -606.406869    2      1      
iter:  11  04:13:24  -6.23  -4.22  -606.406961    2      1      
iter:  12  04:16:55  -6.49  -4.31  -606.406901    2      1      
iter:  13  04:20:18  -6.39  -4.56  -606.406885    2      1      
iter:  14  04:23:40  -6.69  -4.59  -606.406892    2      1      
iter:  15  04:27:04  -7.22  -4.52  -606.406889    2      1      
iter:  16  04:30:35  -7.07  -4.51  -606.406862    2      1      
iter:  17  04:34:13  -7.29  -4.57  -606.406900    2      1      
iter:  18  04:37:54  -7.34  -4.76  -606.406883    2      1      
iter:  19  04:41:31  -7.51  -4.85  -606.406877    2      1      

Converged after 19 iterations.

Dipole moment: (-56.485258, -36.803365, -0.303451) |e|*Ang

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

Kinetic:       +571.285759
Potential:     -663.210915
External:        +0.000000
XC:            -540.287873
Entropy (-ST):   -1.678620
Local:          +26.645461
--------------------------
Free energy:   -607.246187
Extrapolated:  -606.406877

Fermi level: -5.44690

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49007    0.13473
  0   307     -5.48124    0.13000
  0   308     -5.47710    0.12776
  0   309     -5.44376    0.10936

  1   306     -5.65951    0.39707
  1   307     -5.61799    0.37642
  1   308     -5.56772    0.34221
  1   309     -5.54082    0.31952



Forces in eV/Ang:
  0 O    -0.00008    0.01079    0.07478
  1 Re    0.00019    0.12433   -2.93104
  2 Re    0.00005   -0.02644    1.94151
  3 O     3.38169    0.00176   -0.48983
  4 O    -3.38175    0.00174   -0.48985
  5 O    -0.00023   -0.10051    3.49244
  6 O     0.00006    0.10527   -3.00718
  7 Re   -0.00050   -0.04468   -0.25900
  8 Re    0.00061    0.27874   -1.12400
  9 O     3.44474   -0.06582   -0.16053
 10 O    -3.44434   -0.06563   -0.15944
 11 O     0.00040    0.22322    2.73706
 12 O    -0.00111    0.01440    0.21179
 13 Re    0.00343   -0.43217    0.19801
 14 Re   -0.00500   -0.00200    0.01776
 15 O    -0.03857    0.00438    0.02917
 16 O     0.04202    0.00417    0.02794
 17 O    -0.00104   -0.12931    0.92244
 18 O     0.00294    0.00096   -0.04610
 19 Re   -0.00164   -0.05958   -0.07723
 20 Re    0.00858   -0.21004   -2.59733
 21 O    -0.07450    0.27984    0.39036
 22 O     0.07569    0.28557    0.39125
 23 O    -0.00097   -0.01550    0.03178
 24 O     0.00002    0.01810    0.12611
 25 Re    0.00007   -0.07826   -2.98237
 26 Re   -0.00008   -0.00356    2.04812
 27 O     3.38634   -0.04303   -0.45071
 28 O    -3.38632   -0.04299   -0.45077
 29 O    -0.00010    0.07918    3.41899
 30 O     0.00015   -0.02825   -3.05211
 31 Re   -0.00038   -0.03651   -0.22338
 32 Re    0.00044   -0.23462   -1.09137
 33 O     3.57143   -0.03769   -0.26889
 34 O    -3.57112   -0.03782   -0.26811
 35 O     0.00054   -0.03412    2.89767
 36 O    -0.00043   -0.15706    0.21606
 37 Re    0.00330    0.54908   -0.48328
 38 Re   -0.00506   -0.03331    0.00602
 39 O    -0.01830   -0.00865    0.03003
 40 O     0.02098   -0.00868    0.02809
 41 O     0.00198   -0.06815    0.07512
 42 O     0.00303   -0.01396   -0.00998
 43 Re    0.00069   -0.00925   -0.06678
 44 Re    0.00511    0.13002    0.02828
 45 O    -0.26094   -0.32392    0.28883
 46 O     0.26423   -0.33019    0.29242
 47 O    -0.00138    0.03144   -0.00085
 48 O    -0.00001   -0.03183    0.11586
 49 Re   -0.00002   -0.01631   -2.93372
 50 Re   -0.00000    0.02891    1.94167
 51 O     3.38085    0.04204   -0.45211
 52 O    -3.38082    0.04203   -0.45213
 53 O    -0.00022   -0.04639    3.49972
 54 O     0.00004   -0.06801   -3.00345
 55 Re   -0.00031    0.06237   -0.16911
 56 Re    0.00127    0.07027   -0.41613
 57 O     3.42520    0.09247   -0.14966
 58 O    -3.42498    0.09242   -0.14886
 59 O     0.00020   -0.08368    2.60982
 60 O    -0.00043    0.09185   -0.07604
 61 Re    0.00173    0.04218   -0.02635
 62 Re   -0.00378   -0.00168    0.01084
 63 O     0.00858   -0.01008    0.01181
 64 O    -0.00686   -0.00952    0.01112
 65 O    -0.00136    0.07019   -0.16265
 66 O     0.00230    0.01813   -0.02555
 67 Re    0.00421   -0.00759   -0.02486
 68 Re    0.00698    0.27045    0.35353
 69 O    -0.06329   -0.03623    0.03206
 70 O     0.04949   -0.01980    0.02348
 71 O     0.00069    0.00534    0.05324
 72 N    -0.03688    0.05845    0.07227
 73 N    -0.00482   -0.12475    0.00346
 74 O     0.00722   -0.04991   -0.00808

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.507800    3.599400   27.544222    ( 0.0000,  0.0000,  0.0000)
  73 N      3.503996    4.672046   27.805073    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488766    4.216359   24.439487    ( 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  04:52:09  -3.67   +inf  -606.425299    3      1      
iter:   2  04:55:47  -3.38  -2.92  -607.142228    3      1      
iter:   3  04:59:25  -3.68  -2.08  -606.413624    3      1      
iter:   4  05:03:02  -4.20  -3.05  -606.407520    3      1      
iter:   5  05:06:39  -4.85  -3.98  -606.407222    2      1      
iter:   6  05:10:16  -5.17  -4.21  -606.406924    2      1      
iter:   7  05:13:53  -5.41  -4.18  -606.406860    2      1      
iter:   8  05:17:30  -5.77  -4.23  -606.406875    2      1      
iter:   9  05:21:07  -6.11  -4.57  -606.407009    2      1      
iter:  10  05:24:43  -6.31  -3.84  -606.406796    2      1      
iter:  11  05:28:21  -6.40  -4.44  -606.406852    2      1      
iter:  12  05:31:54  -6.80  -4.52  -606.406799    2      1      
iter:  13  05:35:29  -6.78  -4.64  -606.406796    2      1      
iter:  14  05:39:01  -6.87  -4.66  -606.406799    2      1      
iter:  15  05:42:33  -7.23  -4.69  -606.406836    2      1      
iter:  16  05:46:06  -7.14  -4.18  -606.406792    2      1      
iter:  17  05:49:34  -7.53  -4.72  -606.406817    2      1      

Converged after 17 iterations.

Dipole moment: (-56.485315, -36.802944, -0.306445) |e|*Ang

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

Kinetic:       +571.522545
Potential:     -663.399474
External:        +0.000000
XC:            -540.337516
Entropy (-ST):   -1.678698
Local:          +26.646976
--------------------------
Free energy:   -607.246166
Extrapolated:  -606.406817

Fermi level: -5.44919

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49251    0.13481
  0   307     -5.48338    0.12992
  0   308     -5.47961    0.12788
  0   309     -5.44574    0.10920

  1   306     -5.66189    0.39711
  1   307     -5.62044    0.37651
  1   308     -5.56987    0.34210
  1   309     -5.54312    0.31954



Forces in eV/Ang:
  0 O    -0.00009    0.01076    0.07486
  1 Re    0.00019    0.12471   -2.93149
  2 Re    0.00005   -0.02647    1.94107
  3 O     3.38192    0.00175   -0.49073
  4 O    -3.38198    0.00173   -0.49076
  5 O    -0.00023   -0.10053    3.49241
  6 O     0.00005    0.10523   -3.00671
  7 Re   -0.00050   -0.04462   -0.25857
  8 Re    0.00061    0.27893   -1.12390
  9 O     3.44488   -0.06577   -0.16060
 10 O    -3.44448   -0.06557   -0.15952
 11 O     0.00040    0.22316    2.73784
 12 O    -0.00110    0.01385    0.21220
 13 Re    0.00339   -0.43182    0.19871
 14 Re   -0.00501   -0.00180    0.01911
 15 O    -0.03850    0.00446    0.02930
 16 O     0.04197    0.00423    0.02807
 17 O    -0.00105   -0.12995    0.92240
 18 O     0.00297    0.00072   -0.04477
 19 Re   -0.00163   -0.05983   -0.07736
 20 Re    0.00900   -0.21100   -2.60269
 21 O    -0.07483    0.27989    0.39192
 22 O     0.07590    0.28558    0.39295
 23 O    -0.00091   -0.01553    0.02774
 24 O     0.00002    0.01816    0.12629
 25 Re    0.00007   -0.07842   -2.98276
 26 Re   -0.00008   -0.00357    2.04779
 27 O     3.38657   -0.04302   -0.45160
 28 O    -3.38655   -0.04298   -0.45166
 29 O    -0.00009    0.07930    3.41876
 30 O     0.00015   -0.02826   -3.05163
 31 Re   -0.00037   -0.03650   -0.22302
 32 Re    0.00042   -0.23493   -1.09142
 33 O     3.57147   -0.03769   -0.26896
 34 O    -3.57116   -0.03781   -0.26819
 35 O     0.00054   -0.03414    2.89859
 36 O    -0.00043   -0.15665    0.21710
 37 Re    0.00342    0.55052   -0.47992
 38 Re   -0.00507   -0.03324    0.00776
 39 O    -0.01812   -0.00863    0.02991
 40 O     0.02081   -0.00869    0.02794
 41 O     0.00165   -0.07025    0.07489
 42 O     0.00312   -0.01425   -0.00945
 43 Re    0.00012   -0.00993   -0.06477
 44 Re    0.00577    0.13301    0.04323
 45 O    -0.25935   -0.32748    0.28568
 46 O     0.26320   -0.33239    0.29044
 47 O    -0.00116    0.03096   -0.00351
 48 O    -0.00001   -0.03184    0.11617
 49 Re   -0.00002   -0.01650   -2.93417
 50 Re   -0.00000    0.02893    1.94130
 51 O     3.38110    0.04204   -0.45300
 52 O    -3.38106    0.04203   -0.45303
 53 O    -0.00022   -0.04650    3.49937
 54 O     0.00004   -0.06795   -3.00298
 55 Re   -0.00030    0.06235   -0.16881
 56 Re    0.00128    0.07037   -0.41594
 57 O     3.42525    0.09241   -0.14976
 58 O    -3.42504    0.09235   -0.14896
 59 O     0.00020   -0.08358    2.61059
 60 O    -0.00045    0.09176   -0.07523
 61 Re    0.00193    0.04225   -0.02702
 62 Re   -0.00379   -0.00201    0.01245
 63 O     0.00864   -0.01019    0.01184
 64 O    -0.00693   -0.00959    0.01112
 65 O    -0.00139    0.07020   -0.16078
 66 O     0.00233    0.01863   -0.02482
 67 Re    0.00374   -0.00676   -0.02513
 68 Re    0.00742    0.27139    0.35393
 69 O    -0.06593   -0.03889    0.03772
 70 O     0.05274   -0.02385    0.03053
 71 O     0.00078    0.00588    0.04980
 72 N    -0.03780   -0.15879    0.03008
 73 N    -0.00063    0.10777    0.04721
 74 O     0.00734    0.00700   -0.02932

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.506233    3.603167   27.545522    ( 0.0000,  0.0000,  0.0000)
  73 N      3.505213    4.675743   27.804306    ( 0.0000,  0.0000,  0.0000)
  74 O      3.489330    4.213588   24.439770    ( 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  06:13:34  -3.93   +inf  -606.431983    3      1      
iter:   2  06:17:11  -3.17  -2.80  -607.707623    3      1      
iter:   3  06:20:48  -3.48  -1.97  -606.413476    3      1      
iter:   4  06:24:26  -4.05  -3.14  -606.407140    3      1      
iter:   5  06:28:03  -4.65  -3.94  -606.406940    2      1      
iter:   6  06:31:41  -4.96  -4.28  -606.406691    2      1      
iter:   7  06:35:17  -5.31  -4.31  -606.406676    2      1      
iter:   8  06:38:53  -5.74  -4.50  -606.406673    2      1      
iter:   9  06:42:31  -5.89  -4.43  -606.406690    2      1      
iter:  10  06:46:07  -6.35  -4.19  -606.406652    2      1      
iter:  11  06:49:41  -6.47  -4.69  -606.406666    2      1      
iter:  12  06:53:13  -6.71  -4.90  -606.406635    2      1      
iter:  13  06:56:46  -7.00  -4.72  -606.406671    2      1      
iter:  14  07:00:16  -7.17  -4.69  -606.406643    2      1      
iter:  15  07:03:44  -7.19  -4.86  -606.406654    2      1      
iter:  16  07:07:08  -7.52  -4.46  -606.406638    2      1      

Converged after 16 iterations.

Dipole moment: (-56.485422, -36.802600, -0.306347) |e|*Ang

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

Kinetic:       +571.624083
Potential:     -663.483631
External:        +0.000000
XC:            -540.355264
Entropy (-ST):   -1.678766
Local:          +26.647557
--------------------------
Free energy:   -607.246021
Extrapolated:  -606.406638

Fermi level: -5.44906

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49227    0.13475
  0   307     -5.48327    0.12993
  0   308     -5.47936    0.12782
  0   309     -5.44568    0.10923

  1   306     -5.66176    0.39711
  1   307     -5.62029    0.37650
  1   308     -5.56978    0.34213
  1   309     -5.54297    0.31952



Forces in eV/Ang:
  0 O    -0.00009    0.01074    0.07479
  1 Re    0.00020    0.12478   -2.93069
  2 Re    0.00005   -0.02645    1.94156
  3 O     3.38176    0.00175   -0.49017
  4 O    -3.38182    0.00173   -0.49020
  5 O    -0.00023   -0.10056    3.49329
  6 O     0.00005    0.10533   -3.00594
  7 Re   -0.00050   -0.04462   -0.25803
  8 Re    0.00061    0.27883   -1.12337
  9 O     3.44485   -0.06579   -0.16010
 10 O    -3.44445   -0.06559   -0.15902
 11 O     0.00040    0.22317    2.73714
 12 O    -0.00111    0.01365    0.21111
 13 Re    0.00337   -0.43168    0.19884
 14 Re   -0.00502   -0.00199    0.01842
 15 O    -0.03860    0.00446    0.02977
 16 O     0.04208    0.00424    0.02855
 17 O    -0.00105   -0.13052    0.92234
 18 O     0.00299    0.00080   -0.04503
 19 Re   -0.00163   -0.05959   -0.07761
 20 Re    0.00932   -0.21022   -2.60343
 21 O    -0.07464    0.27980    0.39091
 22 O     0.07563    0.28547    0.39205
 23 O    -0.00086   -0.01570    0.02794
 24 O     0.00002    0.01816    0.12625
 25 Re    0.00007   -0.07848   -2.98196
 26 Re   -0.00008   -0.00360    2.04822
 27 O     3.38642   -0.04302   -0.45105
 28 O    -3.38639   -0.04298   -0.45111
 29 O    -0.00009    0.07931    3.41957
 30 O     0.00015   -0.02825   -3.05086
 31 Re   -0.00036   -0.03653   -0.22247
 32 Re    0.00040   -0.23492   -1.09096
 33 O     3.57145   -0.03770   -0.26846
 34 O    -3.57113   -0.03781   -0.26768
 35 O     0.00054   -0.03419    2.89790
 36 O    -0.00043   -0.15680    0.21629
 37 Re    0.00350    0.55132   -0.47938
 38 Re   -0.00509   -0.03329    0.00681
 39 O    -0.01822   -0.00865    0.03047
 40 O     0.02092   -0.00873    0.02848
 41 O     0.00148   -0.07168    0.07382
 42 O     0.00320   -0.01442   -0.00983
 43 Re   -0.00033   -0.00938   -0.06514
 44 Re    0.00665    0.13076    0.04421
 45 O    -0.25878   -0.32929    0.28277
 46 O     0.26300   -0.33326    0.28841
 47 O    -0.00108    0.03107   -0.00351
 48 O    -0.00001   -0.03181    0.11610
 49 Re   -0.00003   -0.01650   -2.93337
 50 Re   -0.00000    0.02897    1.94178
 51 O     3.38095    0.04205   -0.45245
 52 O    -3.38092    0.04204   -0.45248
 53 O    -0.00022   -0.04654    3.50019
 54 O     0.00004   -0.06811   -3.00229
 55 Re   -0.00029    0.06239   -0.16834
 56 Re    0.00128    0.07048   -0.41577
 57 O     3.42519    0.09244   -0.14922
 58 O    -3.42498    0.09237   -0.14843
 59 O     0.00020   -0.08355    2.60992
 60 O    -0.00047    0.09168   -0.07582
 61 Re    0.00208    0.04243   -0.02819
 62 Re   -0.00380   -0.00177    0.01186
 63 O     0.00861   -0.01020    0.01250
 64 O    -0.00690   -0.00959    0.01176
 65 O    -0.00142    0.06958   -0.16132
 66 O     0.00235    0.01849   -0.02515
 67 Re    0.00335   -0.00706   -0.02605
 68 Re    0.00776    0.27382    0.35390
 69 O    -0.06691   -0.04032    0.03890
 70 O     0.05411   -0.02622    0.03270
 71 O     0.00084    0.00585    0.05050
 72 N    -0.02858   -0.23501    0.04613
 73 N     0.01499    0.17946    0.06175
 74 O     0.01163    0.02615   -0.02721

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.496130    3.625120   27.552947    ( 0.0000,  0.0000,  0.0000)
  73 N      3.514109    4.706105   27.799539    ( 0.0000,  0.0000,  0.0000)
  74 O      3.493310    4.195975   24.442039    ( 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  07:29:28  -2.30   +inf  -606.510706    4      1      
iter:   2  07:33:07  -2.48  -2.50  -611.207058    3      1      
iter:   3  07:36:44  -2.84  -1.69  -606.444361    3      1      
iter:   4  07:40:22  -3.34  -2.73  -606.409640    3      1      
iter:   5  07:44:00  -3.88  -3.17  -606.406419    3      1      
iter:   6  07:47:37  -3.94  -3.54  -606.404465    3      1      
iter:   7  07:51:15  -4.27  -3.54  -606.404387    3      1      
iter:   8  07:54:52  -4.53  -3.65  -606.404526    2      1      
iter:   9  07:58:27  -5.10  -3.51  -606.404823    2      1      
iter:  10  08:01:50  -5.11  -3.42  -606.403559    2      1      
iter:  11  08:05:13  -5.27  -3.72  -606.404065    3      1      
iter:  12  08:08:36  -5.45  -3.65  -606.403279    2      1      
iter:  13  08:12:02  -5.39  -4.06  -606.403315    2      1      
iter:  14  08:15:39  -5.67  -4.15  -606.403490    2      1      
iter:  15  08:19:17  -6.18  -3.83  -606.403371    2      1      
iter:  16  08:22:55  -6.25  -4.00  -606.403333    2      1      
iter:  17  08:26:32  -6.28  -4.13  -606.403518    2      1      
iter:  18  08:30:09  -6.44  -4.06  -606.403308    2      1      
iter:  19  08:33:48  -6.60  -4.39  -606.403303    2      1      
iter:  20  08:37:26  -6.63  -4.43  -606.403313    2      1      
iter:  21  08:41:03  -6.99  -4.29  -606.403289    2      1      
iter:  22  08:44:41  -7.24  -4.36  -606.403274    2      1      
iter:  23  08:48:18  -6.95  -4.62  -606.403323    2      1      
iter:  24  08:51:57  -7.18  -4.57  -606.403265    2      1      
iter:  25  08:55:36  -7.43  -4.75  -606.403274    2      1      

Converged after 25 iterations.

Dipole moment: (-56.486026, -36.800742, -0.309331) |e|*Ang

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

Kinetic:       +570.657244
Potential:     -662.714424
External:        +0.000000
XC:            -540.158274
Entropy (-ST):   -1.679163
Local:          +26.651762
--------------------------
Free energy:   -607.242856
Extrapolated:  -606.403274

Fermi level: -5.45215

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49514    0.13463
  0   307     -5.48649    0.13000
  0   308     -5.48226    0.12771
  0   309     -5.44897    0.10934

  1   306     -5.66469    0.39704
  1   307     -5.62312    0.37635
  1   308     -5.57310    0.34231
  1   309     -5.54609    0.31955



Forces in eV/Ang:
  0 O    -0.00011    0.01076    0.07568
  1 Re    0.00021    0.12523   -2.93100
  2 Re    0.00006   -0.02639    1.94216
  3 O     3.38186    0.00172   -0.49014
  4 O    -3.38192    0.00170   -0.49017
  5 O    -0.00022   -0.10063    3.49288
  6 O     0.00003    0.10498   -3.00632
  7 Re   -0.00050   -0.04452   -0.25882
  8 Re    0.00060    0.27843   -1.12301
  9 O     3.44469   -0.06587   -0.16080
 10 O    -3.44430   -0.06566   -0.15973
 11 O     0.00040    0.22336    2.73688
 12 O    -0.00112    0.01238    0.20866
 13 Re    0.00323   -0.43026    0.19822
 14 Re   -0.00508   -0.00215    0.01645
 15 O    -0.03852    0.00458    0.02861
 16 O     0.04205    0.00431    0.02740
 17 O    -0.00114   -0.13440    0.91900
 18 O     0.00316    0.00139   -0.04434
 19 Re   -0.00168   -0.05852   -0.07803
 20 Re    0.01172   -0.20432   -2.61363
 21 O    -0.07295    0.27954    0.38712
 22 O     0.07341    0.28508    0.38887
 23 O    -0.00068   -0.01671    0.02439
 24 O     0.00003    0.01829    0.12740
 25 Re    0.00005   -0.07889   -2.98238
 26 Re   -0.00008   -0.00368    2.04886
 27 O     3.38652   -0.04296   -0.45105
 28 O    -3.38649   -0.04293   -0.45110
 29 O    -0.00005    0.07953    3.41844
 30 O     0.00016   -0.02817   -3.05150
 31 Re   -0.00033   -0.03652   -0.22311
 32 Re    0.00027   -0.23483   -1.09096
 33 O     3.57114   -0.03768   -0.26916
 34 O    -3.57083   -0.03775   -0.26839
 35 O     0.00051   -0.03428    2.89736
 36 O    -0.00046   -0.15728    0.21566
 37 Re    0.00410    0.55613   -0.47462
 38 Re   -0.00516   -0.03302    0.00635
 39 O    -0.01785   -0.00879    0.02911
 40 O     0.02062   -0.00900    0.02699
 41 O    -0.00014   -0.07851    0.07370
 42 O     0.00371   -0.01510   -0.00895
 43 Re   -0.00380   -0.00665   -0.06623
 44 Re    0.01328    0.12437    0.08599
 45 O    -0.25448   -0.34164    0.26848
 46 O     0.26150   -0.33930    0.27927
 47 O    -0.00104    0.03048   -0.00739
 48 O     0.00001   -0.03189    0.11733
 49 Re   -0.00006   -0.01645   -2.93369
 50 Re   -0.00000    0.02899    1.94244
 51 O     3.38109    0.04203   -0.45243
 52 O    -3.38105    0.04203   -0.45245
 53 O    -0.00020   -0.04685    3.49956
 54 O     0.00003   -0.06804   -3.00288
 55 Re   -0.00026    0.06246   -0.16914
 56 Re    0.00132    0.07088   -0.41573
 57 O     3.42480    0.09249   -0.14984
 58 O    -3.42460    0.09236   -0.14904
 59 O     0.00020   -0.08363    2.60941
 60 O    -0.00061    0.09114   -0.07603
 61 Re    0.00310    0.04356   -0.03489
 62 Re   -0.00385   -0.00170    0.01116
 63 O     0.00867   -0.01035    0.01210
 64 O    -0.00701   -0.00956    0.01117
 65 O    -0.00164    0.06511   -0.16088
 66 O     0.00251    0.01733   -0.02563
 67 Re    0.00040   -0.00752   -0.03297
 68 Re    0.01009    0.28499    0.35410
 69 O    -0.07203   -0.05004    0.04613
 70 O     0.06195   -0.04212    0.04563
 71 O     0.00106    0.00748    0.04925
 72 N     0.00739    0.61295    0.23721
 73 N    -0.02901   -0.63269   -0.11656
 74 O     0.01092    0.05592   -0.07829

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.501189    3.614947   27.549647    ( 0.0000,  0.0000,  0.0000)
  73 N      3.509421    4.689521   27.801832    ( 0.0000,  0.0000,  0.0000)
  74 O      3.491406    4.205874   24.440447    ( 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  09:05:12  -2.83   +inf  -606.587122    3      1      
iter:   2  09:08:34  -2.37  -2.42  -613.688276    4      1      
iter:   3  09:11:57  -2.77  -1.60  -606.431604    3      1      
iter:   4  09:15:20  -3.36  -2.81  -606.420293    3      1      
iter:   5  09:18:43  -3.90  -3.00  -606.410698    3      1      
iter:   6  09:22:14  -4.18  -3.54  -606.408436    3      1      
iter:   7  09:25:50  -4.38  -3.70  -606.407445    3      1      
iter:   8  09:29:28  -4.69  -3.80  -606.407293    2      1      
iter:   9  09:33:04  -5.15  -3.77  -606.408683    3      1      
iter:  10  09:36:40  -5.09  -3.32  -606.407002    2      1      
iter:  11  09:40:18  -5.41  -3.65  -606.406353    2      1      
iter:  12  09:43:55  -5.61  -3.80  -606.406303    2      1      
iter:  13  09:47:32  -5.63  -3.94  -606.406131    3      1      
iter:  14  09:51:08  -5.77  -4.14  -606.406098    3      1      
iter:  15  09:54:45  -6.24  -4.04  -606.406167    2      1      
iter:  16  09:58:21  -6.13  -3.85  -606.406072    2      1      
iter:  17  10:01:58  -6.24  -4.24  -606.405985    2      1      
iter:  18  10:05:36  -6.49  -4.09  -606.406063    2      1      
iter:  19  10:09:12  -6.61  -4.45  -606.406087    2      1      
iter:  20  10:12:46  -6.70  -4.39  -606.406089    2      1      
iter:  21  10:16:18  -6.86  -4.42  -606.406146    2      1      
iter:  22  10:19:51  -6.87  -4.04  -606.406094    2      1      
iter:  23  10:23:16  -6.97  -4.61  -606.406059    2      1      
iter:  24  10:26:39  -7.65  -4.79  -606.406081    2      1      

Converged after 24 iterations.

Dipole moment: (-56.485796, -36.801756, -0.306602) |e|*Ang

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

Kinetic:       +571.436675
Potential:     -663.319940
External:        +0.000000
XC:            -540.332227
Entropy (-ST):   -1.678832
Local:          +26.648827
--------------------------
Free energy:   -607.245497
Extrapolated:  -606.406081

Fermi level: -5.44978

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49298    0.13475
  0   307     -5.48401    0.12995
  0   308     -5.48010    0.12783
  0   309     -5.44641    0.10924

  1   306     -5.66245    0.39710
  1   307     -5.62093    0.37646
  1   308     -5.57056    0.34218
  1   309     -5.54373    0.31956



Forces in eV/Ang:
  0 O    -0.00010    0.01077    0.07430
  1 Re    0.00020    0.12502   -2.93245
  2 Re    0.00005   -0.02642    1.93810
  3 O     3.38209    0.00173   -0.49122
  4 O    -3.38215    0.00172   -0.49125
  5 O    -0.00023   -0.10052    3.49191
  6 O     0.00004    0.10512   -3.00742
  7 Re   -0.00050   -0.04452   -0.25856
  8 Re    0.00061    0.27874   -1.12344
  9 O     3.44474   -0.06579   -0.16075
 10 O    -3.44436   -0.06558   -0.15968
 11 O     0.00040    0.22324    2.73738
 12 O    -0.00111    0.01270    0.21010
 13 Re    0.00330   -0.43113    0.19828
 14 Re   -0.00506   -0.00196    0.01785
 15 O    -0.03851    0.00448    0.02907
 16 O     0.04201    0.00424    0.02787
 17 O    -0.00105   -0.13098    0.92104
 18 O     0.00305    0.00114   -0.04486
 19 Re   -0.00163   -0.05937   -0.07327
 20 Re    0.01052   -0.21017   -2.59693
 21 O    -0.07425    0.27902    0.39336
 22 O     0.07495    0.28459    0.39492
 23 O    -0.00066   -0.01566    0.03127
 24 O     0.00003    0.01822    0.12588
 25 Re    0.00006   -0.07867   -2.98377
 26 Re   -0.00008   -0.00362    2.04487
 27 O     3.38674   -0.04300   -0.45213
 28 O    -3.38671   -0.04296   -0.45218
 29 O    -0.00007    0.07939    3.41784
 30 O     0.00016   -0.02820   -3.05246
 31 Re   -0.00034   -0.03653   -0.22290
 32 Re    0.00033   -0.23493   -1.09109
 33 O     3.57127   -0.03774   -0.26905
 34 O    -3.57095   -0.03783   -0.26828
 35 O     0.00052   -0.03421    2.89799
 36 O    -0.00044   -0.15657    0.21622
 37 Re    0.00383    0.55357   -0.47690
 38 Re   -0.00513   -0.03324    0.00686
 39 O    -0.01806   -0.00869    0.02970
 40 O     0.02079   -0.00883    0.02766
 41 O     0.00093   -0.07548    0.07293
 42 O     0.00348   -0.01489   -0.00975
 43 Re   -0.00201   -0.00806   -0.06153
 44 Re    0.01032    0.12510    0.05233
 45 O    -0.25620   -0.33474    0.27859
 46 O     0.26178   -0.33525    0.28746
 47 O    -0.00079    0.03113    0.00057
 48 O     0.00000   -0.03186    0.11578
 49 Re   -0.00004   -0.01651   -2.93514
 50 Re   -0.00000    0.02895    1.93840
 51 O     3.38130    0.04204   -0.45352
 52 O    -3.38127    0.04203   -0.45354
 53 O    -0.00021   -0.04671    3.49878
 54 O     0.00003   -0.06802   -3.00390
 55 Re   -0.00028    0.06238   -0.16886
 56 Re    0.00130    0.07060   -0.41577
 57 O     3.42496    0.09247   -0.14983
 58 O    -3.42476    0.09237   -0.14904
 59 O     0.00020   -0.08355    2.61002
 60 O    -0.00055    0.09154   -0.07576
 61 Re    0.00262    0.04283   -0.03128
 62 Re   -0.00383   -0.00180    0.01167
 63 O     0.00867   -0.01028    0.01191
 64 O    -0.00699   -0.00958    0.01108
 65 O    -0.00151    0.06825   -0.16133
 66 O     0.00242    0.01830   -0.02558
 67 Re    0.00193   -0.00707   -0.02469
 68 Re    0.00897    0.27806    0.36289
 69 O    -0.06970   -0.04344    0.04647
 70 O     0.05827   -0.03275    0.04384
 71 O     0.00106    0.00599    0.05500
 72 N    -0.01678   -0.14567    0.08199
 73 N     0.00290    0.04531    0.00202
 74 O     0.02820    0.04451   -0.02790

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.499303    3.619674   27.551249    ( 0.0000,  0.0000,  0.0000)
  73 N      3.510780    4.693848   27.800350    ( 0.0000,  0.0000,  0.0000)
  74 O      3.492421    4.203460   24.440552    ( 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  10:45:10  -3.82   +inf  -606.406564    3      1      
iter:   2  10:48:47  -4.41  -3.52  -606.434832    2      1      
iter:   3  10:52:24  -4.68  -2.78  -606.406350    3      1      
iter:   4  10:56:01  -5.19  -3.73  -606.405831    2      1      
iter:   5  10:59:38  -5.58  -3.93  -606.405917    2      1      
iter:   6  11:03:15  -5.49  -4.06  -606.405620    2      1      
iter:   7  11:06:52  -6.03  -4.34  -606.405618    2      1      
iter:   8  11:10:28  -6.12  -4.43  -606.405666    2      1      
iter:   9  11:14:01  -6.46  -4.35  -606.405775    2      1      
iter:  10  11:17:34  -6.59  -3.92  -606.405617    2      1      
iter:  11  11:21:01  -6.73  -4.76  -606.405667    2      1      
iter:  12  11:24:23  -7.04  -4.55  -606.405588    2      1      
iter:  13  11:27:46  -7.04  -4.53  -606.405602    2      1      
iter:  14  11:31:08  -7.43  -4.72  -606.405599    2      1      

Converged after 14 iterations.

Dipole moment: (-56.485831, -36.801521, -0.307191) |e|*Ang

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

Kinetic:       +571.743676
Potential:     -663.582220
External:        +0.000000
XC:            -540.377909
Entropy (-ST):   -1.678911
Local:          +26.650310
--------------------------
Free energy:   -607.245054
Extrapolated:  -606.405599

Fermi level: -5.44975

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49297    0.13476
  0   307     -5.48387    0.12989
  0   308     -5.48010    0.12785
  0   309     -5.44623    0.10916

  1   306     -5.66252    0.39714
  1   307     -5.62099    0.37651
  1   308     -5.57044    0.34211
  1   309     -5.54367    0.31953



Forces in eV/Ang:
  0 O    -0.00010    0.01074    0.07479
  1 Re    0.00021    0.12521   -2.93090
  2 Re    0.00005   -0.02644    1.94157
  3 O     3.38195    0.00173   -0.49034
  4 O    -3.38201    0.00172   -0.49037
  5 O    -0.00023   -0.10058    3.49330
  6 O     0.00003    0.10522   -3.00557
  7 Re   -0.00050   -0.04454   -0.25788
  8 Re    0.00060    0.27879   -1.12271
  9 O     3.44485   -0.06580   -0.16040
 10 O    -3.44447   -0.06559   -0.15932
 11 O     0.00040    0.22323    2.73719
 12 O    -0.00111    0.01273    0.21010
 13 Re    0.00326   -0.43088    0.19883
 14 Re   -0.00508   -0.00187    0.01811
 15 O    -0.03857    0.00453    0.02943
 16 O     0.04209    0.00428    0.02823
 17 O    -0.00105   -0.13207    0.92151
 18 O     0.00310    0.00097   -0.04419
 19 Re   -0.00163   -0.05913   -0.07695
 20 Re    0.01108   -0.21034   -2.60771
 21 O    -0.07428    0.27962    0.39070
 22 O     0.07482    0.28512    0.39243
 23 O    -0.00059   -0.01597    0.02565
 24 O     0.00003    0.01824    0.12642
 25 Re    0.00006   -0.07876   -2.98217
 26 Re   -0.00008   -0.00364    2.04828
 27 O     3.38661   -0.04299   -0.45124
 28 O    -3.38658   -0.04296   -0.45128
 29 O    -0.00006    0.07945    3.41913
 30 O     0.00016   -0.02822   -3.05067
 31 Re   -0.00033   -0.03652   -0.22227
 32 Re    0.00030   -0.23508   -1.09053
 33 O     3.57137   -0.03772   -0.26873
 34 O    -3.57105   -0.03780   -0.26796
 35 O     0.00052   -0.03424    2.89795
 36 O    -0.00044   -0.15665    0.21637
 37 Re    0.00399    0.55422   -0.47567
 38 Re   -0.00515   -0.03318    0.00711
 39 O    -0.01803   -0.00869    0.02991
 40 O     0.02077   -0.00887    0.02783
 41 O     0.00036   -0.07623    0.07221
 42 O     0.00361   -0.01490   -0.00943
 43 Re   -0.00275   -0.00857   -0.06374
 44 Re    0.01001    0.12944    0.04688
 45 O    -0.25544   -0.33765    0.27326
 46 O     0.26187   -0.33614    0.28387
 47 O    -0.00034    0.03087   -0.00478
 48 O     0.00001   -0.03185    0.11635
 49 Re   -0.00005   -0.01661   -2.93357
 50 Re   -0.00000    0.02900    1.94187
 51 O     3.38117    0.04204   -0.45263
 52 O    -3.38113    0.04203   -0.45265
 53 O    -0.00021   -0.04674    3.49992
 54 O     0.00003   -0.06811   -3.00206
 55 Re   -0.00027    0.06239   -0.16825
 56 Re    0.00131    0.07071   -0.41530
 57 O     3.42506    0.09247   -0.14948
 58 O    -3.42485    0.09236   -0.14868
 59 O     0.00020   -0.08353    2.60991
 60 O    -0.00058    0.09142   -0.07562
 61 Re    0.00289    0.04282   -0.03180
 62 Re   -0.00385   -0.00197    0.01205
 63 O     0.00862   -0.01032    0.01242
 64 O    -0.00695   -0.00957    0.01152
 65 O    -0.00155    0.06793   -0.16029
 66 O     0.00245    0.01836   -0.02522
 67 Re    0.00136   -0.00703   -0.02797
 68 Re    0.00956    0.27942    0.35681
 69 O    -0.07059   -0.04451    0.04538
 70 O     0.06000   -0.03577    0.04470
 71 O     0.00120    0.00642    0.04968
 72 N    -0.01784   -0.27900    0.04571
 73 N    -0.00572    0.18168    0.03429
 74 O     0.02365    0.05039   -0.03162

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.496429    3.624318   27.552080    ( 0.0000,  0.0000,  0.0000)
  73 N      3.511728    4.700717   27.798099    ( 0.0000,  0.0000,  0.0000)
  74 O      3.494050    4.202572   24.440297    ( 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  12:04:19  -3.60   +inf  -606.468543    3      1      
iter:   2  12:07:57  -2.77  -2.61  -609.651092    3      1      
iter:   3  12:11:34  -3.13  -1.78  -606.414517    3      1      
iter:   4  12:15:13  -3.74  -3.13  -606.406450    3      1      
iter:   5  12:18:52  -4.33  -3.54  -606.405990    2      1      
iter:   6  12:22:29  -4.63  -3.95  -606.405607    2      1      
iter:   7  12:26:00  -4.95  -4.22  -606.405537    2      1      
iter:   8  12:29:22  -5.21  -4.33  -606.405502    2      1      
iter:   9  12:32:45  -5.75  -4.13  -606.405606    2      1      
iter:  10  12:36:07  -5.86  -3.89  -606.405387    2      1      
iter:  11  12:39:30  -6.19  -4.32  -606.405474    2      1      
iter:  12  12:42:52  -6.38  -4.37  -606.405409    2      1      
iter:  13  12:46:15  -6.27  -4.56  -606.405390    2      1      
iter:  14  12:49:43  -6.51  -4.59  -606.405395    2      1      
iter:  15  12:53:21  -7.00  -4.71  -606.405404    2      1      
iter:  16  12:56:59  -6.94  -4.35  -606.405375    2      1      
iter:  17  13:00:24  -7.12  -4.46  -606.405414    2      1      
iter:  18  13:03:48  -7.29  -4.79  -606.405390    2      1      
iter:  19  13:07:14  -7.55  -4.90  -606.405387    2      1      

Converged after 19 iterations.

Dipole moment: (-56.486104, -36.801351, -0.305822) |e|*Ang

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

Kinetic:       +571.508048
Potential:     -663.395216
External:        +0.000000
XC:            -540.329569
Entropy (-ST):   -1.678896
Local:          +26.650798
--------------------------
Free energy:   -607.244835
Extrapolated:  -606.405387

Fermi level: -5.44906

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49212    0.13467
  0   307     -5.48339    0.13000
  0   308     -5.47923    0.12774
  0   309     -5.44587    0.10934

  1   306     -5.66164    0.39706
  1   307     -5.62012    0.37641
  1   308     -5.56994    0.34226
  1   309     -5.54299    0.31953



Forces in eV/Ang:
  0 O    -0.00011    0.01079    0.07466
  1 Re    0.00022    0.12509   -2.93118
  2 Re    0.00006   -0.02640    1.94190
  3 O     3.38166    0.00173   -0.48987
  4 O    -3.38173    0.00171   -0.48990
  5 O    -0.00023   -0.10063    3.49292
  6 O     0.00002    0.10517   -3.00655
  7 Re   -0.00049   -0.04458   -0.25883
  8 Re    0.00060    0.27855   -1.12319
  9 O     3.44477   -0.06584   -0.16045
 10 O    -3.44440   -0.06563   -0.15939
 11 O     0.00040    0.22327    2.73676
 12 O    -0.00111    0.01288    0.20952
 13 Re    0.00318   -0.43091    0.19849
 14 Re   -0.00509   -0.00225    0.01728
 15 O    -0.03859    0.00450    0.02923
 16 O     0.04214    0.00423    0.02803
 17 O    -0.00108   -0.13249    0.92106
 18 O     0.00316    0.00131   -0.04487
 19 Re   -0.00163   -0.05896   -0.07605
 20 Re    0.01203   -0.20950   -2.60560
 21 O    -0.07419    0.27950    0.38875
 22 O     0.07451    0.28495    0.39074
 23 O    -0.00049   -0.01597    0.02989
 24 O     0.00003    0.01822    0.12629
 25 Re    0.00005   -0.07877   -2.98253
 26 Re   -0.00008   -0.00366    2.04863
 27 O     3.38632   -0.04299   -0.45077
 28 O    -3.38628   -0.04296   -0.45082
 29 O    -0.00005    0.07947    3.41869
 30 O     0.00017   -0.02821   -3.05161
 31 Re   -0.00032   -0.03651   -0.22316
 32 Re    0.00024   -0.23487   -1.09093
 33 O     3.57128   -0.03771   -0.26880
 34 O    -3.57097   -0.03777   -0.26804
 35 O     0.00051   -0.03424    2.89736
 36 O    -0.00045   -0.15714    0.21567
 37 Re    0.00423    0.55472   -0.47668
 38 Re   -0.00518   -0.03310    0.00609
 39 O    -0.01797   -0.00861    0.02988
 40 O     0.02074   -0.00884    0.02774
 41 O    -0.00031   -0.07657    0.07158
 42 O     0.00381   -0.01502   -0.00931
 43 Re   -0.00410   -0.00766   -0.06446
 44 Re    0.01207    0.12494    0.03024
 45 O    -0.25510   -0.33948    0.27126
 46 O     0.26273   -0.33527    0.28416
 47 O    -0.00015    0.03110   -0.00158
 48 O     0.00001   -0.03187    0.11616
 49 Re   -0.00006   -0.01647   -2.93385
 50 Re   -0.00000    0.02898    1.94216
 51 O     3.38088    0.04205   -0.45216
 52 O    -3.38084    0.04204   -0.45218
 53 O    -0.00020   -0.04673    3.49967
 54 O     0.00003   -0.06811   -3.00304
 55 Re   -0.00025    0.06243   -0.16909
 56 Re    0.00132    0.07075   -0.41578
 57 O     3.42498    0.09250   -0.14954
 58 O    -3.42478    0.09236   -0.14875
 59 O     0.00020   -0.08356    2.60947
 60 O    -0.00064    0.09138   -0.07607
 61 Re    0.00331    0.04285   -0.03287
 62 Re   -0.00387   -0.00159    0.01123
 63 O     0.00861   -0.01040    0.01247
 64 O    -0.00696   -0.00959    0.01151
 65 O    -0.00164    0.06702   -0.16124
 66 O     0.00252    0.01782   -0.02567
 67 Re    0.00022   -0.00727   -0.02823
 68 Re    0.01049    0.28212    0.35834
 69 O    -0.06980   -0.04389    0.04313
 70 O     0.06039   -0.03782    0.04504
 71 O     0.00130    0.00630    0.05430
 72 N    -0.00446   -0.05587    0.10992
 73 N    -0.01155   -0.05124    0.01636
 74 O     0.01138    0.04628   -0.00480

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.495286    3.623283   27.550191    ( 0.0000,  0.0000,  0.0000)
  73 N      3.509505    4.701351   27.796208    ( 0.0000,  0.0000,  0.0000)
  74 O      3.495323    4.209455   24.439473    ( 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  13:15:39  -3.87   +inf  -606.407118    3      1      
iter:   2  13:19:17  -4.27  -3.39  -606.479078    3      1      
iter:   3  13:22:56  -4.55  -2.58  -606.405677    3      1      
iter:   4  13:26:34  -5.15  -4.04  -606.405683    2      1      
iter:   5  13:30:11  -5.47  -4.05  -606.405530    2      1      
iter:   6  13:33:48  -5.67  -4.04  -606.405679    2      1      
iter:   7  13:37:21  -5.86  -4.17  -606.405604    2      1      
iter:   8  13:40:53  -5.97  -4.19  -606.405564    2      1      
iter:   9  13:44:15  -6.22  -4.15  -606.405553    2      1      
iter:  10  13:47:38  -6.35  -4.40  -606.405524    2      1      
iter:  11  13:51:00  -6.99  -4.58  -606.405505    2      1      
iter:  12  13:54:23  -7.34  -4.61  -606.405539    2      1      
iter:  13  13:57:48  -7.21  -4.56  -606.405482    2      1      
iter:  14  14:01:25  -7.20  -4.68  -606.405487    2      1      
iter:  15  14:05:02  -7.55  -4.80  -606.405490    2      1      

Converged after 15 iterations.

Dipole moment: (-56.486255, -36.802097, -0.303080) |e|*Ang

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

Kinetic:       +571.291851
Potential:     -663.224124
External:        +0.000000
XC:            -540.284049
Entropy (-ST):   -1.678761
Local:          +26.650214
--------------------------
Free energy:   -607.244870
Extrapolated:  -606.405490

Fermi level: -5.44642

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.48959    0.13473
  0   307     -5.48075    0.13000
  0   308     -5.47669    0.12780
  0   309     -5.44315    0.10929

  1   306     -5.65896    0.39704
  1   307     -5.61757    0.37646
  1   308     -5.56724    0.34222
  1   309     -5.54035    0.31954



Forces in eV/Ang:
  0 O    -0.00012    0.01082    0.07472
  1 Re    0.00022    0.12491   -2.93127
  2 Re    0.00006   -0.02644    1.94240
  3 O     3.38141    0.00175   -0.48972
  4 O    -3.38147    0.00173   -0.48974
  5 O    -0.00023   -0.10050    3.49243
  6 O     0.00002    0.10511   -3.00757
  7 Re   -0.00049   -0.04456   -0.25910
  8 Re    0.00060    0.27869   -1.12371
  9 O     3.44503   -0.06580   -0.16094
 10 O    -3.44466   -0.06559   -0.15988
 11 O     0.00040    0.22328    2.73732
 12 O    -0.00112    0.01325    0.21085
 13 Re    0.00314   -0.43136    0.19848
 14 Re   -0.00511   -0.00201    0.01762
 15 O    -0.03863    0.00458    0.02901
 16 O     0.04219    0.00430    0.02782
 17 O    -0.00112   -0.13126    0.92288
 18 O     0.00321    0.00129   -0.04423
 19 Re   -0.00170   -0.05920   -0.07742
 20 Re    0.01287   -0.21071   -2.60410
 21 O    -0.07466    0.28013    0.38860
 22 O     0.07480    0.28553    0.39078
 23 O    -0.00039   -0.01563    0.02929
 24 O     0.00003    0.01821    0.12625
 25 Re    0.00005   -0.07862   -2.98261
 26 Re   -0.00008   -0.00361    2.04908
 27 O     3.38608   -0.04301   -0.45062
 28 O    -3.38603   -0.04298   -0.45066
 29 O    -0.00004    0.07933    3.41849
 30 O     0.00017   -0.02822   -3.05259
 31 Re   -0.00031   -0.03651   -0.22340
 32 Re    0.00020   -0.23486   -1.09127
 33 O     3.57159   -0.03773   -0.26923
 34 O    -3.57128   -0.03777   -0.26847
 35 O     0.00050   -0.03419    2.89798
 36 O    -0.00047   -0.15676    0.21631
 37 Re    0.00444    0.55256   -0.47856
 38 Re   -0.00522   -0.03336    0.00632
 39 O    -0.01793   -0.00864    0.02977
 40 O     0.02072   -0.00890    0.02761
 41 O    -0.00039   -0.07312    0.07285
 42 O     0.00395   -0.01489   -0.00888
 43 Re   -0.00531   -0.00916   -0.06573
 44 Re    0.01486    0.12152    0.01799
 45 O    -0.25586   -0.33674    0.27436
 46 O     0.26410   -0.33094    0.28894
 47 O    -0.00035    0.03130   -0.00218
 48 O     0.00002   -0.03191    0.11610
 49 Re   -0.00007   -0.01647   -2.93398
 50 Re   -0.00001    0.02896    1.94268
 51 O     3.38061    0.04204   -0.45201
 52 O    -3.38057    0.04203   -0.45203
 53 O    -0.00020   -0.04662    3.49939
 54 O     0.00002   -0.06797   -3.00393
 55 Re   -0.00024    0.06237   -0.16930
 56 Re    0.00133    0.07055   -0.41602
 57 O     3.42532    0.09248   -0.15003
 58 O    -3.42512    0.09232   -0.14923
 59 O     0.00020   -0.08363    2.61001
 60 O    -0.00070    0.09154   -0.07578
 61 Re    0.00365    0.04262   -0.03046
 62 Re   -0.00389   -0.00166    0.01118
 63 O     0.00860   -0.01041    0.01189
 64 O    -0.00696   -0.00955    0.01088
 65 O    -0.00172    0.06865   -0.16074
 66 O     0.00258    0.01834   -0.02490
 67 Re   -0.00090   -0.00686   -0.02724
 68 Re    0.01129    0.27770    0.35450
 69 O    -0.06655   -0.03824    0.03578
 70 O     0.05798   -0.03395    0.03978
 71 O     0.00135    0.00563    0.05291
 72 N    -0.01511    0.15727    0.13969
 73 N    -0.02024   -0.25979   -0.04919
 74 O    -0.00576    0.04209    0.00939

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.492546    3.629212   27.551701    ( 0.0000,  0.0000,  0.0000)
  73 N      3.509919    4.705808   27.793117    ( 0.0000,  0.0000,  0.0000)
  74 O      3.496974    4.210607   24.439884    ( 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  14:27:06  -3.66   +inf  -606.412441    3      1      
iter:   2  14:30:45  -3.75  -3.13  -606.700109    3      1      
iter:   3  14:34:25  -4.04  -2.28  -606.406611    3      1      
iter:   4  14:38:00  -4.61  -3.43  -606.406139    2      1      
iter:   5  14:41:34  -5.14  -3.95  -606.405734    2      1      
iter:   6  14:45:00  -5.16  -4.00  -606.405360    3      1      
iter:   7  14:48:23  -5.48  -4.11  -606.405321    2      1      
iter:   8  14:51:45  -5.65  -4.07  -606.405267    2      1      
iter:   9  14:55:08  -5.97  -4.33  -606.405262    2      1      
iter:  10  14:58:31  -6.20  -3.99  -606.405176    2      1      
iter:  11  15:01:54  -6.57  -4.63  -606.405165    2      1      
iter:  12  15:05:18  -6.57  -4.51  -606.405109    2      1      
iter:  13  15:08:56  -6.69  -4.44  -606.405154    2      1      
iter:  14  15:12:35  -7.30  -4.59  -606.405130    2      1      
iter:  15  15:16:13  -7.45  -4.86  -606.405146    2      1      

Converged after 15 iterations.

Dipole moment: (-56.486500, -36.802409, -0.308397) |e|*Ang

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

Kinetic:       +571.633515
Potential:     -663.495035
External:        +0.000000
XC:            -540.356216
Entropy (-ST):   -1.678787
Local:          +26.651984
--------------------------
Free energy:   -607.244540
Extrapolated:  -606.405146

Fermi level: -5.45083

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49407    0.13477
  0   307     -5.48498    0.12990
  0   308     -5.48117    0.12784
  0   309     -5.44740    0.10921

  1   306     -5.66359    0.39714
  1   307     -5.62200    0.37647
  1   308     -5.57156    0.34215
  1   309     -5.54476    0.31954



Forces in eV/Ang:
  0 O    -0.00012    0.01073    0.07496
  1 Re    0.00023    0.12484   -2.93122
  2 Re    0.00006   -0.02645    1.94157
  3 O     3.38212    0.00174   -0.49058
  4 O    -3.38219    0.00173   -0.49061
  5 O    -0.00023   -0.10055    3.49280
  6 O     0.00001    0.10517   -3.00561
  7 Re   -0.00049   -0.04459   -0.25833
  8 Re    0.00060    0.27878   -1.12336
  9 O     3.44469   -0.06583   -0.16065
 10 O    -3.44433   -0.06562   -0.15960
 11 O     0.00040    0.22324    2.73745
 12 O    -0.00112    0.01333    0.21108
 13 Re    0.00307   -0.43117    0.19843
 14 Re   -0.00514   -0.00179    0.01832
 15 O    -0.03840    0.00455    0.02893
 16 O     0.04199    0.00425    0.02775
 17 O    -0.00112   -0.13093    0.92098
 18 O     0.00327    0.00087   -0.04497
 19 Re   -0.00166   -0.05988   -0.07732
 20 Re    0.01375   -0.20878   -2.60485
 21 O    -0.07463    0.27987    0.39079
 22 O     0.07455    0.28519    0.39331
 23 O    -0.00023   -0.01624    0.02652
 24 O     0.00004    0.01820    0.12647
 25 Re    0.00004   -0.07856   -2.98252
 26 Re   -0.00008   -0.00360    2.04827
 27 O     3.38678   -0.04300   -0.45148
 28 O    -3.38674   -0.04298   -0.45152
 29 O    -0.00003    0.07937    3.41896
 30 O     0.00017   -0.02822   -3.05064
 31 Re   -0.00029   -0.03648   -0.22268
 32 Re    0.00015   -0.23489   -1.09104
 33 O     3.57129   -0.03773   -0.26899
 34 O    -3.57098   -0.03775   -0.26823
 35 O     0.00049   -0.03418    2.89815
 36 O    -0.00047   -0.15685    0.21654
 37 Re    0.00468    0.55222   -0.47825
 38 Re   -0.00524   -0.03327    0.00716
 39 O    -0.01804   -0.00860    0.02963
 40 O     0.02085   -0.00892    0.02741
 41 O    -0.00110   -0.07290    0.07368
 42 O     0.00420   -0.01455   -0.00959
 43 Re   -0.00647   -0.00874   -0.06565
 44 Re    0.01634    0.12535    0.04330
 45 O    -0.25584   -0.33704    0.27597
 46 O     0.26528   -0.32815    0.29321
 47 O     0.00021    0.03118   -0.00456
 48 O     0.00002   -0.03183    0.11635
 49 Re   -0.00009   -0.01647   -2.93389
 50 Re   -0.00001    0.02896    1.94182
 51 O     3.38131    0.04203   -0.45286
 52 O    -3.38127    0.04203   -0.45288
 53 O    -0.00019   -0.04662    3.49973
 54 O     0.00002   -0.06800   -3.00198
 55 Re   -0.00023    0.06236   -0.16861
 56 Re    0.00134    0.07052   -0.41568
 57 O     3.42500    0.09251   -0.14978
 58 O    -3.42480    0.09233   -0.14898
 59 O     0.00021   -0.08360    2.61009
 60 O    -0.00075    0.09162   -0.07559
 61 Re    0.00408    0.04225   -0.02942
 62 Re   -0.00391   -0.00192    0.01191
 63 O     0.00862   -0.01041    0.01190
 64 O    -0.00701   -0.00947    0.01079
 65 O    -0.00179    0.06874   -0.16165
 66 O     0.00264    0.01834   -0.02512
 67 Re   -0.00183   -0.00654   -0.02727
 68 Re    0.01222    0.27581    0.35360
 69 O    -0.06507   -0.03580    0.03456
 70 O     0.05775   -0.03463    0.04168
 71 O     0.00157    0.00631    0.04897
 72 N     0.00716   -0.20083    0.05691
 73 N    -0.01223    0.06694    0.01711
 74 O    -0.02778    0.01988   -0.02638

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.494375    3.622786   27.550903    ( 0.0000,  0.0000,  0.0000)
  73 N      3.508307    4.699539   27.793966    ( 0.0000,  0.0000,  0.0000)
  74 O      3.495812    4.213783   24.439571    ( 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  15:46:22  -3.62   +inf  -606.429782    3      1      
iter:   2  15:49:55  -3.16  -2.82  -607.703057    3      1      
iter:   3  15:53:21  -3.45  -1.97  -606.407935    3      1      
iter:   4  15:56:43  -4.15  -3.50  -606.406327    3      1      
iter:   5  16:00:07  -4.68  -3.84  -606.406214    2      1      
iter:   6  16:03:29  -4.90  -4.13  -606.405869    2      1      
iter:   7  16:06:52  -5.25  -4.29  -606.405982    2      1      
iter:   8  16:10:15  -5.64  -4.52  -606.405987    2      1      
iter:   9  16:13:40  -5.77  -4.40  -606.406060    2      1      
iter:  10  16:17:16  -6.31  -4.05  -606.405949    1      1      
iter:  11  16:20:52  -6.45  -4.53  -606.406094    2      1      
iter:  12  16:24:30  -6.45  -4.19  -606.405957    2      1      
iter:  13  16:28:09  -6.66  -4.72  -606.405966    2      1      
iter:  14  16:31:47  -7.05  -4.88  -606.405964    2      1      
iter:  15  16:35:23  -6.96  -4.96  -606.405999    2      1      
iter:  16  16:38:46  -7.46  -4.33  -606.405955    2      1      

Converged after 16 iterations.

Dipole moment: (-56.486363, -36.802553, -0.305703) |e|*Ang

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

Kinetic:       +571.529671
Potential:     -663.408750
External:        +0.000000
XC:            -540.337619
Entropy (-ST):   -1.678763
Local:          +26.650125
--------------------------
Free energy:   -607.245337
Extrapolated:  -606.405955

Fermi level: -5.44862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49174    0.13471
  0   307     -5.48290    0.12997
  0   308     -5.47882    0.12776
  0   309     -5.44536    0.10930

  1   306     -5.66125    0.39708
  1   307     -5.61979    0.37647
  1   308     -5.56941    0.34219
  1   309     -5.54253    0.31952



Forces in eV/Ang:
  0 O    -0.00012    0.01076    0.07451
  1 Re    0.00022    0.12471   -2.93049
  2 Re    0.00006   -0.02643    1.94158
  3 O     3.38162    0.00175   -0.48996
  4 O    -3.38168    0.00173   -0.48998
  5 O    -0.00023   -0.10058    3.49361
  6 O     0.00002    0.10530   -3.00595
  7 Re   -0.00049   -0.04463   -0.25781
  8 Re    0.00060    0.27877   -1.12320
  9 O     3.44482   -0.06582   -0.15980
 10 O    -3.44444   -0.06561   -0.15875
 11 O     0.00040    0.22321    2.73676
 12 O    -0.00112    0.01369    0.21087
 13 Re    0.00313   -0.43159    0.19853
 14 Re   -0.00513   -0.00206    0.01794
 15 O    -0.03856    0.00448    0.02954
 16 O     0.04213    0.00419    0.02836
 17 O    -0.00112   -0.13058    0.92198
 18 O     0.00322    0.00096   -0.04530
 19 Re   -0.00168   -0.05965   -0.07713
 20 Re    0.01316   -0.20823   -2.59988
 21 O    -0.07506    0.27997    0.38967
 22 O     0.07517    0.28539    0.39197
 23 O    -0.00033   -0.01566    0.02966
 24 O     0.00004    0.01815    0.12598
 25 Re    0.00004   -0.07847   -2.98179
 26 Re   -0.00008   -0.00361    2.04827
 27 O     3.38629   -0.04302   -0.45084
 28 O    -3.38625   -0.04299   -0.45088
 29 O    -0.00004    0.07931    3.41986
 30 O     0.00017   -0.02825   -3.05087
 31 Re   -0.00030   -0.03651   -0.22227
 32 Re    0.00019   -0.23484   -1.09079
 33 O     3.57142   -0.03772   -0.26821
 34 O    -3.57111   -0.03776   -0.26745
 35 O     0.00049   -0.03418    2.89746
 36 O    -0.00048   -0.15701    0.21591
 37 Re    0.00450    0.55132   -0.48006
 38 Re   -0.00523   -0.03329    0.00621
 39 O    -0.01814   -0.00855    0.03045
 40 O     0.02094   -0.00882    0.02828
 41 O    -0.00036   -0.07159    0.07355
 42 O     0.00406   -0.01450   -0.00976
 43 Re   -0.00572   -0.00898   -0.06511
 44 Re    0.01779    0.12149    0.03677
 45 O    -0.25737   -0.33391    0.27897
 46 O     0.26571   -0.32759    0.29390
 47 O    -0.00061    0.03110   -0.00225
 48 O     0.00002   -0.03182    0.11580
 49 Re   -0.00008   -0.01645   -2.93317
 50 Re   -0.00001    0.02896    1.94178
 51 O     3.38081    0.04204   -0.45223
 52 O    -3.38077    0.04204   -0.45225
 53 O    -0.00020   -0.04651    3.50056
 54 O     0.00002   -0.06809   -3.00230
 55 Re   -0.00024    0.06238   -0.16810
 56 Re    0.00133    0.07048   -0.41564
 57 O     3.42516    0.09249   -0.14896
 58 O    -3.42496    0.09233   -0.14816
 59 O     0.00020   -0.08358    2.60954
 60 O    -0.00072    0.09168   -0.07600
 61 Re    0.00376    0.04224   -0.02850
 62 Re   -0.00390   -0.00165    0.01127
 63 O     0.00863   -0.01034    0.01251
 64 O    -0.00701   -0.00945    0.01147
 65 O    -0.00175    0.06929   -0.16182
 66 O     0.00260    0.01829   -0.02529
 67 Re   -0.00132   -0.00694   -0.02626
 68 Re    0.01158    0.27572    0.35236
 69 O    -0.06378   -0.03453    0.03171
 70 O     0.05539   -0.03092    0.03630
 71 O     0.00135    0.00583    0.05199
 72 N    -0.02663   -0.11152    0.06349
 73 N    -0.01701   -0.00324   -0.01224
 74 O    -0.01742   -0.00754   -0.00848

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.495793    3.609678   27.550050    ( 0.0000,  0.0000,  0.0000)
  73 N      3.505023    4.687800   27.793831    ( 0.0000,  0.0000,  0.0000)
  74 O      3.494059    4.219586   24.439016    ( 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  16:58:25  -3.08   +inf  -606.414041    3      1      
iter:   2  17:01:59  -3.54  -3.09  -606.758952    3      1      
iter:   3  17:05:32  -3.82  -2.25  -606.407505    3      1      
iter:   4  17:08:55  -4.52  -3.68  -606.407531    2      1      
iter:   5  17:12:18  -4.52  -3.71  -606.407209    2      1      
iter:   6  17:15:41  -4.78  -3.51  -606.406805    3      1      
iter:   7  17:19:13  -5.62  -4.14  -606.406829    2      1      
iter:   8  17:22:52  -5.95  -4.31  -606.406819    2      1      
iter:   9  17:26:30  -5.58  -4.08  -606.408020    1      1      
iter:  10  17:30:09  -5.85  -3.47  -606.406728    2      1      
iter:  11  17:33:47  -6.10  -4.43  -606.406757    2      1      
iter:  12  17:37:26  -6.23  -4.58  -606.406747    2      1      
iter:  13  17:41:04  -6.78  -4.41  -606.406790    2      1      
iter:  14  17:44:42  -7.16  -4.65  -606.406767    2      1      
iter:  15  17:48:20  -7.26  -4.87  -606.406788    2      1      
iter:  16  17:51:59  -7.51  -4.42  -606.406757    2      1      

Converged after 16 iterations.

Dipole moment: (-56.486234, -36.802947, -0.305406) |e|*Ang

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

Kinetic:       +571.282652
Potential:     -663.207881
External:        +0.000000
XC:            -540.289198
Entropy (-ST):   -1.678658
Local:          +26.647000
--------------------------
Free energy:   -607.246086
Extrapolated:  -606.406757

Fermi level: -5.44849

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49166    0.13473
  0   307     -5.48275    0.12996
  0   308     -5.47868    0.12776
  0   309     -5.44526    0.10932

  1   306     -5.66124    0.39713
  1   307     -5.61958    0.37642
  1   308     -5.56927    0.34218
  1   309     -5.54240    0.31953



Forces in eV/Ang:
  0 O    -0.00011    0.01078    0.07461
  1 Re    0.00022    0.12438   -2.93050
  2 Re    0.00005   -0.02643    1.94246
  3 O     3.38217    0.00175   -0.48939
  4 O    -3.38223    0.00174   -0.48942
  5 O    -0.00023   -0.10055    3.49334
  6 O     0.00003    0.10527   -3.00559
  7 Re   -0.00049   -0.04468   -0.25824
  8 Re    0.00061    0.27869   -1.12299
  9 O     3.44455   -0.06587   -0.15994
 10 O    -3.44417   -0.06567   -0.15888
 11 O     0.00040    0.22320    2.73694
 12 O    -0.00112    0.01437    0.21169
 13 Re    0.00321   -0.43177    0.19805
 14 Re   -0.00511   -0.00183    0.01800
 15 O    -0.03848    0.00446    0.02934
 16 O     0.04202    0.00419    0.02815
 17 O    -0.00109   -0.12956    0.92220
 18 O     0.00314    0.00122   -0.04577
 19 Re   -0.00170   -0.05956   -0.07670
 20 Re    0.01216   -0.20879   -2.59594
 21 O    -0.07522    0.27996    0.38998
 22 O     0.07556    0.28545    0.39199
 23 O    -0.00047   -0.01551    0.03076
 24 O     0.00003    0.01811    0.12597
 25 Re    0.00005   -0.07828   -2.98185
 26 Re   -0.00008   -0.00356    2.04906
 27 O     3.38682   -0.04301   -0.45030
 28 O    -3.38678   -0.04298   -0.45034
 29 O    -0.00005    0.07922    3.41987
 30 O     0.00017   -0.02822   -3.05057
 31 Re   -0.00032   -0.03650   -0.22263
 32 Re    0.00025   -0.23463   -1.09048
 33 O     3.57129   -0.03772   -0.26831
 34 O    -3.57098   -0.03778   -0.26755
 35 O     0.00050   -0.03413    2.89762
 36 O    -0.00047   -0.15721    0.21616
 37 Re    0.00424    0.54964   -0.48245
 38 Re   -0.00520   -0.03341    0.00634
 39 O    -0.01811   -0.00858    0.03022
 40 O     0.02088   -0.00880    0.02810
 41 O     0.00028   -0.06913    0.07464
 42 O     0.00384   -0.01428   -0.01003
 43 Re   -0.00432   -0.00903   -0.06565
 44 Re    0.01575    0.12073    0.03157
 45 O    -0.25894   -0.32940    0.28406
 46 O     0.26599   -0.32609    0.29630
 47 O    -0.00091    0.03113   -0.00116
 48 O     0.00001   -0.03184    0.11574
 49 Re   -0.00006   -0.01633   -2.93318
 50 Re   -0.00000    0.02890    1.94262
 51 O     3.38132    0.04202   -0.45168
 52 O    -3.38129    0.04202   -0.45170
 53 O    -0.00020   -0.04639    3.50056
 54 O     0.00003   -0.06803   -3.00186
 55 Re   -0.00026    0.06237   -0.16841
 56 Re    0.00132    0.07038   -0.41532
 57 O     3.42500    0.09255   -0.14909
 58 O    -3.42479    0.09241   -0.14829
 59 O     0.00020   -0.08364    2.60973
 60 O    -0.00065    0.09178   -0.07601
 61 Re    0.00331    0.04178   -0.02689
 62 Re   -0.00388   -0.00176    0.01109
 63 O     0.00862   -0.01025    0.01204
 64 O    -0.00697   -0.00943    0.01108
 65 O    -0.00166    0.07023   -0.16213
 66 O     0.00254    0.01817   -0.02557
 67 Re   -0.00017   -0.00739   -0.02504
 68 Re    0.01060    0.27282    0.35151
 69 O    -0.06169   -0.03171    0.02801
 70 O     0.05204   -0.02515    0.02966
 71 O     0.00120    0.00563    0.05234
 72 N    -0.01237    0.06382    0.12952
 73 N     0.01795   -0.15025   -0.02254
 74 O    -0.00743   -0.05602   -0.00041

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.498674    3.588615   27.551168    ( 0.0000,  0.0000,  0.0000)
  73 N      3.502603    4.668590   27.794731    ( 0.0000,  0.0000,  0.0000)
  74 O      3.490591    4.221624   24.438708    ( 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  18:02:52  -2.71   +inf  -606.413949    2      1      
iter:   2  18:06:25  -3.45  -3.12  -606.553959    3      1      
iter:   3  18:09:51  -3.80  -2.43  -606.419002    3      1      
iter:   4  18:13:15  -4.27  -2.98  -606.409564    3      1      
iter:   5  18:16:43  -4.22  -3.59  -606.408003    2      1      
iter:   6  18:20:22  -4.44  -3.62  -606.407799    2      1      
iter:   7  18:24:00  -5.46  -4.09  -606.407758    2      1      
iter:   8  18:27:41  -5.57  -4.18  -606.407618    2      1      
iter:   9  18:31:19  -5.53  -4.22  -606.407739    2      1      
iter:  10  18:34:57  -5.75  -4.03  -606.407588    2      1      
iter:  11  18:38:35  -6.08  -4.19  -606.408142    2      1      
iter:  12  18:42:12  -6.18  -3.67  -606.407656    2      1      
iter:  13  18:45:51  -6.58  -4.32  -606.407644    2      1      
iter:  14  18:49:26  -6.74  -4.48  -606.407662    2      1      
iter:  15  18:52:51  -6.97  -4.70  -606.407680    2      1      
iter:  16  18:56:16  -7.48  -4.66  -606.407654    2      1      

Converged after 16 iterations.

Dipole moment: (-56.485802, -36.802720, -0.304537) |e|*Ang

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

Kinetic:       +570.994891
Potential:     -662.974038
External:        +0.000000
XC:            -540.232484
Entropy (-ST):   -1.678623
Local:          +26.643288
--------------------------
Free energy:   -607.246966
Extrapolated:  -606.407654

Fermi level: -5.44785

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49093    0.13468
  0   307     -5.48225    0.13004
  0   308     -5.47794    0.12770
  0   309     -5.44482    0.10943

  1   306     -5.66038    0.39704
  1   307     -5.61887    0.37639
  1   308     -5.56873    0.34226
  1   309     -5.54176    0.31952



Forces in eV/Ang:
  0 O    -0.00009    0.01084    0.07481
  1 Re    0.00020    0.12425   -2.93114
  2 Re    0.00005   -0.02641    1.94091
  3 O     3.38177    0.00176   -0.49000
  4 O    -3.38183    0.00174   -0.49002
  5 O    -0.00023   -0.10058    3.49247
  6 O     0.00005    0.10523   -3.00741
  7 Re   -0.00050   -0.04465   -0.25912
  8 Re    0.00061    0.27866   -1.12394
  9 O     3.44461   -0.06585   -0.16073
 10 O    -3.44420   -0.06565   -0.15966
 11 O     0.00039    0.22322    2.73666
 12 O    -0.00112    0.01445    0.21150
 13 Re    0.00337   -0.43201    0.19703
 14 Re   -0.00505   -0.00206    0.01664
 15 O    -0.03853    0.00443    0.02838
 16 O     0.04202    0.00419    0.02718
 17 O    -0.00110   -0.12942    0.92133
 18 O     0.00303    0.00129   -0.04645
 19 Re   -0.00175   -0.05975   -0.07621
 20 Re    0.01026   -0.20905   -2.59571
 21 O    -0.07472    0.27976    0.39043
 22 O     0.07557    0.28545    0.39176
 23 O    -0.00084   -0.01558    0.03192
 24 O     0.00003    0.01810    0.12614
 25 Re    0.00006   -0.07825   -2.98252
 26 Re   -0.00008   -0.00356    2.04755
 27 O     3.38642   -0.04302   -0.45088
 28 O    -3.38639   -0.04299   -0.45093
 29 O    -0.00008    0.07918    3.41910
 30 O     0.00016   -0.02823   -3.05227
 31 Re   -0.00036   -0.03654   -0.22356
 32 Re    0.00037   -0.23454   -1.09134
 33 O     3.57131   -0.03769   -0.26911
 34 O    -3.57101   -0.03779   -0.26834
 35 O     0.00052   -0.03410    2.89725
 36 O    -0.00047   -0.15729    0.21572
 37 Re    0.00371    0.54907   -0.48446
 38 Re   -0.00514   -0.03333    0.00515
 39 O    -0.01819   -0.00865    0.02927
 40 O     0.02091   -0.00876    0.02729
 41 O     0.00208   -0.06792    0.07500
 42 O     0.00339   -0.01399   -0.01001
 43 Re   -0.00178   -0.00845   -0.06694
 44 Re    0.01378    0.12347    0.02347
 45 O    -0.26072   -0.32508    0.28834
 46 O     0.26505   -0.32830    0.29499
 47 O    -0.00224    0.03149   -0.00054
 48 O    -0.00001   -0.03189    0.11588
 49 Re   -0.00004   -0.01623   -2.93384
 50 Re   -0.00000    0.02889    1.94104
 51 O     3.38093    0.04203   -0.45226
 52 O    -3.38089    0.04202   -0.45228
 53 O    -0.00022   -0.04631    3.49982
 54 O     0.00003   -0.06798   -3.00363
 55 Re   -0.00029    0.06238   -0.16928
 56 Re    0.00130    0.07029   -0.41618
 57 O     3.42507    0.09250   -0.14988
 58 O    -3.42486    0.09241   -0.14908
 59 O     0.00019   -0.08369    2.60940
 60 O    -0.00054    0.09187   -0.07654
 61 Re    0.00240    0.04181   -0.02708
 62 Re   -0.00383   -0.00152    0.00988
 63 O     0.00865   -0.01012    0.01105
 64 O    -0.00697   -0.00945    0.01027
 65 O    -0.00153    0.06989   -0.16357
 66 O     0.00242    0.01783   -0.02591
 67 Re    0.00187   -0.00758   -0.02459
 68 Re    0.00858    0.27179    0.35274
 69 O    -0.06194   -0.03405    0.02918
 70 O     0.04943   -0.02086    0.02428
 71 O     0.00074    0.00538    0.05280
 72 N    -0.02187    0.33999    0.10680
 73 N    -0.01183   -0.39332   -0.15575
 74 O     0.01781   -0.06598    0.00426

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.500600    3.568319   27.551163    ( 0.0000,  0.0000,  0.0000)
  73 N      3.499449    4.646845   27.791880    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488129    4.225376   24.438340    ( 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  19:24:35  -2.65   +inf  -606.499884    3      1      
iter:   2  19:28:15  -2.64  -2.55  -610.191662    4      1      
iter:   3  19:31:54  -3.01  -1.73  -606.428289    3      1      
iter:   4  19:35:32  -3.57  -2.83  -606.414336    3      1      
iter:   5  19:39:11  -4.12  -3.25  -606.410704    3      1      
iter:   6  19:42:49  -4.27  -3.66  -606.408956    3      1      
iter:   7  19:46:26  -4.55  -3.79  -606.408651    2      1      
iter:   8  19:50:04  -4.85  -3.99  -606.408969    2      1      
iter:   9  19:53:42  -5.39  -3.72  -606.409153    2      1      
iter:  10  19:57:17  -5.44  -3.57  -606.408917    2      1      
iter:  11  20:00:50  -5.66  -3.79  -606.408465    2      1      
iter:  12  20:04:15  -5.83  -3.89  -606.408513    2      1      
iter:  13  20:07:38  -5.65  -4.12  -606.408422    2      1      
iter:  14  20:11:02  -5.88  -4.23  -606.408416    2      1      
iter:  15  20:14:30  -6.36  -4.04  -606.408568    2      1      
iter:  16  20:17:56  -6.31  -3.78  -606.408371    2      1      
iter:  17  20:21:22  -6.54  -4.40  -606.408308    2      1      
iter:  18  20:24:47  -6.82  -4.31  -606.408373    2      1      
iter:  19  20:28:13  -6.98  -4.60  -606.408387    2      1      
iter:  20  20:31:39  -6.95  -4.58  -606.408387    2      1      
iter:  21  20:35:05  -6.99  -4.68  -606.408461    2      1      
iter:  22  20:38:29  -7.09  -4.06  -606.408400    2      1      
iter:  23  20:41:55  -7.57  -4.77  -606.408381    2      1      

Converged after 23 iterations.

Dipole moment: (-56.485311, -36.802905, -0.303736) |e|*Ang

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

Kinetic:       +571.286800
Potential:     -663.199124
External:        +0.000000
XC:            -540.298800
Entropy (-ST):   -1.678560
Local:          +26.642023
--------------------------
Free energy:   -607.247661
Extrapolated:  -606.408381

Fermi level: -5.44684

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49006    0.13475
  0   307     -5.48106    0.12994
  0   308     -5.47709    0.12779
  0   309     -5.44354    0.10928

  1   306     -5.65959    0.39713
  1   307     -5.61808    0.37651
  1   308     -5.56754    0.34212
  1   309     -5.54074    0.31950



Forces in eV/Ang:
  0 O    -0.00008    0.01074    0.07396
  1 Re    0.00019    0.12428   -2.93082
  2 Re    0.00005   -0.02646    1.93975
  3 O     3.38195    0.00176   -0.49057
  4 O    -3.38201    0.00175   -0.49060
  5 O    -0.00023   -0.10045    3.49334
  6 O     0.00006    0.10527   -3.00613
  7 Re   -0.00050   -0.04464   -0.25822
  8 Re    0.00061    0.27894   -1.12346
  9 O     3.44466   -0.06581   -0.16029
 10 O    -3.44426   -0.06561   -0.15920
 11 O     0.00039    0.22315    2.73700
 12 O    -0.00110    0.01455    0.21233
 13 Re    0.00344   -0.43234    0.19770
 14 Re   -0.00501   -0.00166    0.01822
 15 O    -0.03846    0.00436    0.02883
 16 O     0.04192    0.00414    0.02761
 17 O    -0.00098   -0.12774    0.92125
 18 O     0.00293    0.00100   -0.04643
 19 Re   -0.00160   -0.06044   -0.07522
 20 Re    0.00855   -0.21168   -2.59237
 21 O    -0.07526    0.27956    0.39384
 22 O     0.07642    0.28528    0.39488
 23 O    -0.00086   -0.01515    0.03283
 24 O     0.00002    0.01809    0.12525
 25 Re    0.00007   -0.07818   -2.98212
 26 Re   -0.00008   -0.00354    2.04644
 27 O     3.38661   -0.04304   -0.45147
 28 O    -3.38658   -0.04300   -0.45153
 29 O    -0.00010    0.07916    3.42004
 30 O     0.00015   -0.02823   -3.05099
 31 Re   -0.00038   -0.03652   -0.22260
 32 Re    0.00044   -0.23474   -1.09078
 33 O     3.57139   -0.03772   -0.26866
 34 O    -3.57107   -0.03785   -0.26788
 35 O     0.00054   -0.03408    2.89771
 36 O    -0.00042   -0.15680    0.21639
 37 Re    0.00334    0.54802   -0.48422
 38 Re   -0.00507   -0.03342    0.00629
 39 O    -0.01839   -0.00861    0.02968
 40 O     0.02107   -0.00865    0.02774
 41 O     0.00219   -0.06657    0.07579
 42 O     0.00309   -0.01400   -0.01040
 43 Re    0.00074   -0.00969   -0.06532
 44 Re    0.00572    0.12778    0.02364
 45 O    -0.26137   -0.32182    0.29355
 46 O     0.26464   -0.32770    0.29778
 47 O    -0.00112    0.03132    0.00070
 48 O    -0.00001   -0.03179    0.11502
 49 Re   -0.00002   -0.01636   -2.93350
 50 Re   -0.00000    0.02890    1.93994
 51 O     3.38111    0.04204   -0.45286
 52 O    -3.38107    0.04203   -0.45288
 53 O    -0.00022   -0.04638    3.50069
 54 O     0.00004   -0.06795   -3.00235
 55 Re   -0.00030    0.06232   -0.16834
 56 Re    0.00128    0.07019   -0.41546
 57 O     3.42513    0.09248   -0.14943
 58 O    -3.42491    0.09243   -0.14864
 59 O     0.00020   -0.08363    2.60983
 60 O    -0.00044    0.09207   -0.07590
 61 Re    0.00177    0.04176   -0.02481
 62 Re   -0.00379   -0.00195    0.01103
 63 O     0.00865   -0.01005    0.01118
 64 O    -0.00694   -0.00948    0.01049
 65 O    -0.00134    0.07137   -0.16318
 66 O     0.00229    0.01841   -0.02567
 67 Re    0.00424   -0.00692   -0.02216
 68 Re    0.00706    0.26761    0.35487
 69 O    -0.06160   -0.03252    0.03060
 70 O     0.04777   -0.01644    0.02267
 71 O     0.00083    0.00525    0.05290
 72 N     0.01071   -0.02981    0.08640
 73 N    -0.00338   -0.08745   -0.01370
 74 O     0.00948   -0.07613   -0.00674

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.504462    3.530159   27.551667    ( 0.0000,  0.0000,  0.0000)
  73 N      3.493832    4.607458   27.787742    ( 0.0000,  0.0000,  0.0000)
  74 O      3.483417    4.231166   24.437641    ( 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  20:50:24  -2.14   +inf  -606.442676    3      1      
iter:   2  20:54:00  -2.92  -2.78  -606.573709    4      1      
iter:   3  20:57:23  -3.34  -2.47  -606.527390    3      1      
iter:   4  21:00:45  -3.77  -2.47  -606.416011    2      1      
iter:   5  21:04:07  -3.70  -3.24  -606.410262    3      1      
iter:   6  21:07:31  -3.85  -3.31  -606.407297    3      1      
iter:   7  21:11:01  -4.72  -3.75  -606.407294    2      1      
iter:   8  21:14:40  -4.86  -3.72  -606.407312    2      1      
iter:   9  21:18:19  -5.01  -3.84  -606.407001    3      1      
iter:  10  21:21:57  -5.14  -3.60  -606.406875    2      1      
iter:  11  21:25:36  -5.32  -3.83  -606.406460    3      1      
iter:  12  21:29:15  -5.30  -3.98  -606.408341    2      1      
iter:  13  21:32:53  -5.66  -3.34  -606.406336    2      1      
iter:  14  21:36:31  -6.12  -4.23  -606.406388    2      1      
iter:  15  21:40:09  -6.03  -4.30  -606.406307    2      1      
iter:  16  21:43:47  -6.30  -4.13  -606.406495    2      1      
iter:  17  21:47:27  -6.57  -4.10  -606.406382    2      1      
iter:  18  21:51:07  -6.57  -4.54  -606.406535    2      1      
iter:  19  21:54:47  -6.57  -3.86  -606.406391    2      1      
iter:  20  21:58:08  -6.81  -4.37  -606.406397    2      1      
iter:  21  22:01:25  -6.53  -4.77  -606.406367    2      1      
iter:  22  22:04:37  -7.25  -4.86  -606.406397    2      1      
iter:  23  22:07:51  -7.59  -4.66  -606.406372    2      1      

Converged after 23 iterations.

Dipole moment: (-56.484688, -36.802684, -0.301822) |e|*Ang

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

Kinetic:       +571.615090
Potential:     -663.461223
External:        +0.000000
XC:            -540.369383
Entropy (-ST):   -1.678449
Local:          +26.648369
--------------------------
Free energy:   -607.245597
Extrapolated:  -606.406372

Fermi level: -5.44529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.48852    0.13476
  0   307     -5.47960    0.12999
  0   308     -5.47551    0.12778
  0   309     -5.44212    0.10935

  1   306     -5.65794    0.39709
  1   307     -5.61641    0.37644
  1   308     -5.56604    0.34216
  1   309     -5.53920    0.31952



Forces in eV/Ang:
  0 O    -0.00006    0.01075    0.07399
  1 Re    0.00017    0.12397   -2.93157
  2 Re    0.00005   -0.02647    1.93913
  3 O     3.38186    0.00177   -0.49049
  4 O    -3.38191    0.00175   -0.49052
  5 O    -0.00022   -0.10044    3.49233
  6 O     0.00008    0.10526   -3.00733
  7 Re   -0.00051   -0.04472   -0.25900
  8 Re    0.00061    0.27888   -1.12433
  9 O     3.44459   -0.06583   -0.16087
 10 O    -3.44418   -0.06565   -0.15976
 11 O     0.00039    0.22317    2.73687
 12 O    -0.00110    0.01513    0.21291
 13 Re    0.00362   -0.43268    0.19702
 14 Re   -0.00494   -0.00180    0.01783
 15 O    -0.03847    0.00434    0.02869
 16 O     0.04187    0.00417    0.02744
 17 O    -0.00092   -0.12679    0.92178
 18 O     0.00275    0.00101   -0.04741
 19 Re   -0.00155   -0.06050   -0.07401
 20 Re    0.00576   -0.21286   -2.58710
 21 O    -0.07497    0.27952    0.39516
 22 O     0.07679    0.28545    0.39540
 23 O    -0.00120   -0.01496    0.03516
 24 O     0.00002    0.01805    0.12518
 25 Re    0.00009   -0.07801   -2.98291
 26 Re   -0.00009   -0.00349    2.04576
 27 O     3.38651   -0.04304   -0.45138
 28 O    -3.38650   -0.04300   -0.45145
 29 O    -0.00013    0.07907    3.41929
 30 O     0.00014   -0.02824   -3.05213
 31 Re   -0.00042   -0.03653   -0.22339
 32 Re    0.00059   -0.23453   -1.09150
 33 O     3.57141   -0.03768   -0.26922
 34 O    -3.57109   -0.03786   -0.26843
 35 O     0.00057   -0.03404    2.89759
 36 O    -0.00040   -0.15689    0.21630
 37 Re    0.00262    0.54618   -0.48707
 38 Re   -0.00498   -0.03346    0.00576
 39 O    -0.01846   -0.00868    0.02959
 40 O     0.02106   -0.00857    0.02781
 41 O     0.00394   -0.06409    0.07660
 42 O     0.00245   -0.01360   -0.01086
 43 Re    0.00464   -0.00971   -0.06565
 44 Re   -0.00125    0.12944    0.01439
 45 O    -0.26384   -0.31489    0.30106
 46 O     0.26407   -0.32830    0.29893
 47 O    -0.00156    0.03168    0.00278
 48 O    -0.00003   -0.03178    0.11489
 49 Re    0.00002   -0.01625   -2.93425
 50 Re    0.00000    0.02887    1.93927
 51 O     3.38100    0.04203   -0.45277
 52 O    -3.38096    0.04201   -0.45280
 53 O    -0.00024   -0.04624    3.49993
 54 O     0.00005   -0.06789   -3.00344
 55 Re   -0.00034    0.06236   -0.16906
 56 Re    0.00124    0.07001   -0.41626
 57 O     3.42517    0.09246   -0.15002
 58 O    -3.42495    0.09248   -0.14924
 59 O     0.00019   -0.08370    2.60971
 60 O    -0.00027    0.09214   -0.07610
 61 Re    0.00056    0.04156   -0.02346
 62 Re   -0.00372   -0.00175    0.01044
 63 O     0.00864   -0.00991    0.01085
 64 O    -0.00686   -0.00954    0.01039
 65 O    -0.00109    0.07218   -0.16433
 66 O     0.00210    0.01831   -0.02632
 67 Re    0.00766   -0.00734   -0.01971
 68 Re    0.00422    0.26446    0.35636
 69 O    -0.06062   -0.03265    0.03017
 70 O     0.04327   -0.00863    0.01439
 71 O     0.00047    0.00466    0.05416
 72 N     0.01289   -0.20689    0.02630
 73 N     0.05052    0.22599    0.09626
 74 O     0.01458   -0.06194   -0.00242

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.500909    3.554664   27.552521    ( 0.0000,  0.0000,  0.0000)
  73 N      3.498450    4.633289   27.788577    ( 0.0000,  0.0000,  0.0000)
  74 O      3.487039    4.224269   24.438150    ( 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  22:16:19  -2.50   +inf  -606.413321    2      1      
iter:   2  22:19:57  -3.34  -3.30  -606.481433    3      1      
iter:   3  22:23:36  -3.79  -2.57  -606.413563    3      1      
iter:   4  22:27:14  -4.17  -3.20  -606.413057    3      1      
iter:   5  22:30:52  -3.86  -3.29  -606.409050    2      1      
iter:   6  22:34:30  -4.81  -3.84  -606.408981    2      1      
iter:   7  22:38:08  -5.36  -4.14  -606.408939    2      1      
iter:   8  22:41:46  -5.09  -4.22  -606.409068    2      1      
iter:   9  22:45:24  -5.12  -4.05  -606.409560    2      1      
iter:  10  22:49:01  -5.80  -3.60  -606.409008    2      1      
iter:  11  22:52:39  -6.22  -4.23  -606.408898    2      1      
iter:  12  22:56:10  -6.75  -4.38  -606.408945    2      1      
iter:  13  22:59:32  -6.83  -4.62  -606.408912    2      1      
iter:  14  23:02:55  -6.91  -4.68  -606.408921    2      1      
iter:  15  23:06:21  -7.27  -4.89  -606.408914    2      1      
iter:  16  23:09:58  -7.56  -4.97  -606.408924    2      1      

Converged after 16 iterations.

Dipole moment: (-56.484998, -36.802864, -0.304175) |e|*Ang

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

Kinetic:       +571.537524
Potential:     -663.412071
External:        +0.000000
XC:            -540.337468
Entropy (-ST):   -1.678538
Local:          +26.642361
--------------------------
Free energy:   -607.248193
Extrapolated:  -606.408924

Fermi level: -5.44791

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49096    0.13467
  0   307     -5.48257    0.13018
  0   308     -5.47796    0.12768
  0   309     -5.44510    0.10955

  1   306     -5.66013    0.39691
  1   307     -5.61878    0.37630
  1   308     -5.56894    0.34238
  1   309     -5.54185    0.31955



Forces in eV/Ang:
  0 O    -0.00008    0.01084    0.07567
  1 Re    0.00019    0.12407   -2.93250
  2 Re    0.00005   -0.02641    1.93896
  3 O     3.38114    0.00177   -0.49085
  4 O    -3.38120    0.00175   -0.49088
  5 O    -0.00022   -0.10043    3.49102
  6 O     0.00005    0.10502   -3.01001
  7 Re   -0.00050   -0.04468   -0.26011
  8 Re    0.00061    0.27855   -1.12525
  9 O     3.44471   -0.06583   -0.16125
 10 O    -3.44431   -0.06564   -0.16016
 11 O     0.00040    0.22326    2.73668
 12 O    -0.00110    0.01456    0.21196
 13 Re    0.00342   -0.43269    0.19722
 14 Re   -0.00495   -0.00223    0.01688
 15 O    -0.03851    0.00448    0.02855
 16 O     0.04195    0.00427    0.02729
 17 O    -0.00105   -0.12901    0.92006
 18 O     0.00294    0.00142   -0.04695
 19 Re   -0.00154   -0.06005   -0.07618
 20 Re    0.00782   -0.21186   -2.59920
 21 O    -0.07450    0.27968    0.39188
 22 O     0.07587    0.28545    0.39251
 23 O    -0.00116   -0.01537    0.03123
 24 O     0.00002    0.01810    0.12696
 25 Re    0.00008   -0.07823   -2.98394
 26 Re   -0.00009   -0.00353    2.04563
 27 O     3.38580   -0.04302   -0.45173
 28 O    -3.38578   -0.04298   -0.45179
 29 O    -0.00010    0.07910    3.41763
 30 O     0.00015   -0.02822   -3.05487
 31 Re   -0.00038   -0.03656   -0.22450
 32 Re    0.00046   -0.23437   -1.09243
 33 O     3.57141   -0.03767   -0.26961
 34 O    -3.57109   -0.03781   -0.26883
 35 O     0.00055   -0.03407    2.89711
 36 O    -0.00041   -0.15718    0.21601
 37 Re    0.00312    0.54838   -0.48554
 38 Re   -0.00500   -0.03332    0.00556
 39 O    -0.01816   -0.00866    0.02964
 40 O     0.02083   -0.00866    0.02770
 41 O     0.00150   -0.06594    0.07624
 42 O     0.00287   -0.01375   -0.00964
 43 Re    0.00167   -0.00893   -0.06904
 44 Re    0.00144    0.13193    0.00668
 45 O    -0.26143   -0.32218    0.29311
 46 O     0.26449   -0.32966    0.29500
 47 O    -0.00119    0.03132   -0.00142
 48 O    -0.00001   -0.03190    0.11668
 49 Re   -0.00001   -0.01609   -2.93521
 50 Re   -0.00000    0.02886    1.93912
 51 O     3.38030    0.04202   -0.45312
 52 O    -3.38026    0.04201   -0.45314
 53 O    -0.00022   -0.04635    3.49867
 54 O     0.00005   -0.06776   -3.00613
 55 Re   -0.00031    0.06244   -0.17013
 56 Re    0.00126    0.07014   -0.41691
 57 O     3.42522    0.09245   -0.15043
 58 O    -3.42500    0.09242   -0.14964
 59 O     0.00020   -0.08377    2.60936
 60 O    -0.00038    0.09195   -0.07615
 61 Re    0.00144    0.04223   -0.02585
 62 Re   -0.00373   -0.00136    0.01023
 63 O     0.00862   -0.01014    0.01122
 64 O    -0.00689   -0.00961    0.01056
 65 O    -0.00131    0.06956   -0.16463
 66 O     0.00228    0.01763   -0.02615
 67 Re    0.00509   -0.00725   -0.02446
 68 Re    0.00631    0.26968    0.35476
 69 O    -0.06190   -0.03531    0.03005
 70 O     0.04773   -0.01769    0.01959
 71 O     0.00059    0.00538    0.05173
 72 N     0.02719    0.00330    0.12544
 73 N    -0.02458    0.12428    0.04468
 74 O    -0.00475   -0.04341    0.00478

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.501609    3.544012   27.552897    ( 0.0000,  0.0000,  0.0000)
  73 N      3.496915    4.622777   27.787001    ( 0.0000,  0.0000,  0.0000)
  74 O      3.485973    4.225392   24.438115    ( 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  23:35:16  -3.21   +inf  -606.609727    3      1      
iter:   2  23:38:55  -2.28  -2.37  -616.238794    2      1      
iter:   3  23:42:33  -2.68  -1.56  -606.466038    3      1      
iter:   4  23:46:11  -3.25  -2.63  -606.417019    3      1      
iter:   5  23:49:45  -3.72  -3.09  -606.409549    3      1      
iter:   6  23:53:18  -4.07  -3.67  -606.408808    2      1      
iter:   7  23:56:48  -4.43  -3.98  -606.408578    2      1      
iter:   8  00:00:11  -4.70  -4.06  -606.408413    2      1      
iter:   9  00:03:36  -5.08  -4.29  -606.408377    2      1      
iter:  10  00:07:14  -5.35  -4.33  -606.408494    2      1      
iter:  11  00:10:52  -5.68  -4.19  -606.408428    2      1      
iter:  12  00:14:30  -5.80  -3.98  -606.408290    2      1      
iter:  13  00:18:09  -6.08  -4.15  -606.408342    2      1      
iter:  14  00:21:47  -6.22  -4.26  -606.408263    2      1      
iter:  15  00:25:25  -6.49  -4.64  -606.408259    2      1      
iter:  16  00:29:05  -6.63  -4.72  -606.408278    2      1      
iter:  17  00:32:41  -6.94  -4.62  -606.408257    2      1      
iter:  18  00:36:07  -6.89  -4.36  -606.408273    2      1      
iter:  19  00:39:33  -7.27  -4.71  -606.408289    2      1      
iter:  20  00:42:58  -7.34  -4.87  -606.408292    2      1      
iter:  21  00:46:24  -7.54  -4.91  -606.408301    2      1      

Converged after 21 iterations.

Dipole moment: (-56.485058, -36.802327, -0.303837) |e|*Ang

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

Kinetic:       +571.556984
Potential:     -663.424830
External:        +0.000000
XC:            -540.345192
Entropy (-ST):   -1.678558
Local:          +26.644015
--------------------------
Free energy:   -607.247581
Extrapolated:  -606.408301

Fermi level: -5.44694

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49021    0.13478
  0   307     -5.48120    0.12996
  0   308     -5.47725    0.12782
  0   309     -5.44364    0.10928

  1   306     -5.65959    0.39709
  1   307     -5.61816    0.37650
  1   308     -5.56765    0.34213
  1   309     -5.54084    0.31951



Forces in eV/Ang:
  0 O    -0.00007    0.01073    0.07442
  1 Re    0.00018    0.12429   -2.93153
  2 Re    0.00005   -0.02648    1.94141
  3 O     3.38185    0.00177   -0.49123
  4 O    -3.38191    0.00175   -0.49126
  5 O    -0.00023   -0.10036    3.49245
  6 O     0.00007    0.10523   -3.00601
  7 Re   -0.00051   -0.04468   -0.25895
  8 Re    0.00061    0.27891   -1.12474
  9 O     3.44493   -0.06580   -0.16101
 10 O    -3.44452   -0.06562   -0.15991
 11 O     0.00039    0.22295    2.73734
 12 O    -0.00110    0.01445    0.21281
 13 Re    0.00352   -0.43214    0.19790
 14 Re   -0.00497   -0.00178    0.01842
 15 O    -0.03836    0.00440    0.02854
 16 O     0.04179    0.00420    0.02730
 17 O    -0.00102   -0.12740    0.91979
 18 O     0.00287    0.00092   -0.04625
 19 Re   -0.00162   -0.06054   -0.07673
 20 Re    0.00734   -0.21124   -2.59945
 21 O    -0.07540    0.28004    0.39261
 22 O     0.07688    0.28587    0.39316
 23 O    -0.00114   -0.01521    0.03118
 24 O     0.00002    0.01811    0.12574
 25 Re    0.00008   -0.07822   -2.98287
 26 Re   -0.00009   -0.00351    2.04816
 27 O     3.38650   -0.04306   -0.45211
 28 O    -3.38648   -0.04302   -0.45217
 29 O    -0.00011    0.07917    3.41912
 30 O     0.00014   -0.02827   -3.05078
 31 Re   -0.00040   -0.03651   -0.22341
 32 Re    0.00051   -0.23479   -1.09206
 33 O     3.57162   -0.03767   -0.26943
 34 O    -3.57130   -0.03783   -0.26864
 35 O     0.00056   -0.03405    2.89800
 36 O    -0.00042   -0.15673    0.21658
 37 Re    0.00300    0.54789   -0.48419
 38 Re   -0.00502   -0.03339    0.00646
 39 O    -0.01813   -0.00862    0.02940
 40 O     0.02078   -0.00859    0.02752
 41 O     0.00284   -0.06625    0.07545
 42 O     0.00276   -0.01387   -0.00950
 43 Re    0.00236   -0.01018   -0.06637
 44 Re    0.00304    0.12745    0.01301
 45 O    -0.26255   -0.32008    0.29451
 46 O     0.26443   -0.32976    0.29520
 47 O    -0.00172    0.03127   -0.00136
 48 O    -0.00002   -0.03180    0.11556
 49 Re   -0.00000   -0.01634   -2.93425
 50 Re    0.00000    0.02890    1.94160
 51 O     3.38100    0.04206   -0.45351
 52 O    -3.38097    0.04204   -0.45353
 53 O    -0.00023   -0.04646    3.50000
 54 O     0.00004   -0.06788   -3.00212
 55 Re   -0.00032    0.06236   -0.16912
 56 Re    0.00126    0.07023   -0.41648
 57 O     3.42540    0.09242   -0.15023
 58 O    -3.42518    0.09240   -0.14944
 59 O     0.00019   -0.08347    2.61006
 60 O    -0.00036    0.09206   -0.07578
 61 Re    0.00121    0.04169   -0.02440
 62 Re   -0.00375   -0.00185    0.01129
 63 O     0.00880   -0.01010    0.01083
 64 O    -0.00705   -0.00963    0.01025
 65 O    -0.00125    0.07124   -0.16277
 66 O     0.00222    0.01834   -0.02544
 67 Re    0.00559   -0.00657   -0.02308
 68 Re    0.00578    0.26755    0.35090
 69 O    -0.06250   -0.03467    0.03181
 70 O     0.04712   -0.01471    0.01973
 71 O     0.00053    0.00538    0.05078
 72 N     0.01137   -0.11445    0.05996
 73 N     0.02072    0.15094   -0.00624
 74 O     0.01057   -0.07280    0.00049

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.503008    3.504088   27.554927    ( 0.0000,  0.0000,  0.0000)
  73 N      3.493082    4.584197   27.778437    ( 0.0000,  0.0000,  0.0000)
  74 O      3.482552    4.225334   24.438085    ( 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  00:54:33  -2.14   +inf  -606.422178    3      1      
iter:   2  00:57:57  -2.99  -3.03  -606.475716    3      1      
iter:   3  01:01:27  -3.45  -2.62  -606.460699    3      1      
iter:   4  01:05:05  -3.88  -2.65  -606.415627    2      1      
iter:   5  01:08:43  -3.62  -3.18  -606.408734    3      1      
iter:   6  01:12:21  -3.92  -3.36  -606.406798    3      1      
iter:   7  01:16:00  -4.73  -3.82  -606.406806    2      1      
iter:   8  01:19:38  -4.87  -3.78  -606.406920    2      1      
iter:   9  01:23:17  -5.00  -3.85  -606.406956    3      1      
iter:  10  01:26:57  -5.12  -3.54  -606.406919    2      1      
iter:  11  01:30:35  -5.43  -3.69  -606.406547    3      1      
iter:  12  01:34:13  -5.58  -3.76  -606.406468    2      1      
iter:  13  01:37:52  -5.96  -3.67  -606.406191    2      1      
iter:  14  01:41:30  -6.22  -4.27  -606.406231    2      1      
iter:  15  01:45:10  -6.28  -4.31  -606.406173    2      1      
iter:  16  01:48:45  -6.53  -4.11  -606.406274    2      1      
iter:  17  01:52:03  -6.84  -4.10  -606.406224    2      1      
iter:  18  01:55:15  -6.87  -4.48  -606.406204    2      1      
iter:  19  01:58:27  -6.94  -4.17  -606.406229    2      1      
iter:  20  02:01:44  -6.98  -4.54  -606.406237    2      1      
iter:  21  02:05:10  -6.81  -4.65  -606.406209    2      1      
iter:  22  02:08:35  -7.20  -4.64  -606.406253    2      1      
iter:  23  02:12:01  -7.47  -4.38  -606.406232    2      1      

Converged after 23 iterations.

Dipole moment: (-56.484594, -36.801218, -0.301080) |e|*Ang

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

Kinetic:       +571.628171
Potential:     -663.480474
External:        +0.000000
XC:            -540.367966
Entropy (-ST):   -1.678503
Local:          +26.653289
--------------------------
Free energy:   -607.245483
Extrapolated:  -606.406232

Fermi level: -5.44482

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.48804    0.13476
  0   307     -5.47920    0.13003
  0   308     -5.47507    0.12779
  0   309     -5.44168    0.10937

  1   306     -5.65734    0.39704
  1   307     -5.61589    0.37641
  1   308     -5.56564    0.34221
  1   309     -5.53875    0.31954



Forces in eV/Ang:
  0 O    -0.00006    0.01076    0.07430
  1 Re    0.00017    0.12419   -2.93261
  2 Re    0.00005   -0.02646    1.93787
  3 O     3.38168    0.00177   -0.49115
  4 O    -3.38173    0.00175   -0.49118
  5 O    -0.00022   -0.10044    3.49155
  6 O     0.00009    0.10519   -3.00868
  7 Re   -0.00052   -0.04468   -0.25928
  8 Re    0.00061    0.27879   -1.12461
  9 O     3.44474   -0.06580   -0.16111
 10 O    -3.44432   -0.06562   -0.16000
 11 O     0.00039    0.22321    2.73700
 12 O    -0.00110    0.01454    0.21238
 13 Re    0.00366   -0.43245    0.19731
 14 Re   -0.00492   -0.00193    0.01782
 15 O    -0.03849    0.00440    0.02874
 16 O     0.04187    0.00423    0.02749
 17 O    -0.00093   -0.12788    0.92103
 18 O     0.00273    0.00113   -0.04706
 19 Re   -0.00156   -0.06040   -0.07386
 20 Re    0.00526   -0.21231   -2.59057
 21 O    -0.07463    0.27949    0.39483
 22 O     0.07657    0.28546    0.39489
 23 O    -0.00131   -0.01508    0.03395
 24 O     0.00001    0.01809    0.12557
 25 Re    0.00009   -0.07819   -2.98397
 26 Re   -0.00009   -0.00352    2.04456
 27 O     3.38633   -0.04303   -0.45203
 28 O    -3.38632   -0.04299   -0.45210
 29 O    -0.00014    0.07913    3.41825
 30 O     0.00013   -0.02824   -3.05351
 31 Re   -0.00043   -0.03653   -0.22368
 32 Re    0.00062   -0.23459   -1.09185
 33 O     3.57145   -0.03766   -0.26945
 34 O    -3.57113   -0.03786   -0.26866
 35 O     0.00058   -0.03408    2.89765
 36 O    -0.00040   -0.15683    0.21633
 37 Re    0.00248    0.54792   -0.48505
 38 Re   -0.00496   -0.03342    0.00605
 39 O    -0.01832   -0.00871    0.02959
 40 O     0.02092   -0.00857    0.02783
 41 O     0.00428   -0.06624    0.07541
 42 O     0.00235   -0.01382   -0.01047
 43 Re    0.00529   -0.00947   -0.06529
 44 Re   -0.00205    0.12777    0.01263
 45 O    -0.26333   -0.31730    0.29836
 46 O     0.26289   -0.33240    0.29466
 47 O    -0.00190    0.03133    0.00180
 48 O    -0.00003   -0.03182    0.11533
 49 Re    0.00002   -0.01626   -2.93531
 50 Re    0.00000    0.02888    1.93805
 51 O     3.38083    0.04203   -0.45343
 52 O    -3.38079    0.04201   -0.45345
 53 O    -0.00024   -0.04635    3.49900
 54 O     0.00005   -0.06788   -3.00485
 55 Re   -0.00035    0.06238   -0.16938
 56 Re    0.00124    0.07013   -0.41650
 57 O     3.42524    0.09242   -0.15025
 58 O    -3.42501    0.09245   -0.14947
 59 O     0.00019   -0.08369    2.60977
 60 O    -0.00024    0.09200   -0.07598
 61 Re    0.00033    0.04189   -0.02526
 62 Re   -0.00370   -0.00166    0.01077
 63 O     0.00867   -0.00998    0.01106
 64 O    -0.00688   -0.00965    0.01063
 65 O    -0.00106    0.07096   -0.16371
 66 O     0.00208    0.01816   -0.02633
 67 Re    0.00815   -0.00692   -0.02114
 68 Re    0.00373    0.26827    0.35679
 69 O    -0.06349   -0.03761    0.03529
 70 O     0.04551   -0.01199    0.01781
 71 O     0.00035    0.00520    0.05325
 72 N    -0.09185   -0.21178    0.01406
 73 N     0.00466    0.10921    0.04770
 74 O     0.01600   -0.07111    0.00543

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.501126    3.519103   27.554140    ( 0.0000,  0.0000,  0.0000)
  73 N      3.494384    4.599239   27.780932    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484295    4.224293   24.438424    ( 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  02:20:29  -2.97   +inf  -606.416310    3      1      
iter:   2  02:24:08  -3.40  -2.99  -606.906574    3      1      
iter:   3  02:27:46  -3.69  -2.17  -606.410412    3      1      
iter:   4  02:31:25  -4.31  -3.30  -606.406918    3      1      
iter:   5  02:35:04  -4.41  -3.73  -606.406129    2      1      
iter:   6  02:38:42  -4.59  -3.86  -606.406019    2      1      
iter:   7  02:42:20  -5.52  -4.19  -606.406131    2      1      
iter:   8  02:45:55  -5.61  -4.49  -606.406383    2      1      
iter:   9  02:49:28  -6.13  -3.74  -606.406263    2      1      
iter:  10  02:52:54  -5.91  -3.81  -606.406226    2      1      
iter:  11  02:56:17  -6.03  -4.17  -606.406100    2      1      
iter:  12  02:59:42  -6.40  -4.43  -606.406095    2      1      
iter:  13  03:03:20  -6.76  -4.80  -606.406118    2      1      
iter:  14  03:06:58  -6.87  -4.75  -606.406094    2      1      
iter:  15  03:10:37  -7.40  -4.68  -606.406106    2      1      

Converged after 15 iterations.

Dipole moment: (-56.484722, -36.801709, -0.304304) |e|*Ang

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

Kinetic:       +571.580874
Potential:     -663.451735
External:        +0.000000
XC:            -540.346814
Entropy (-ST):   -1.678572
Local:          +26.650855
--------------------------
Free energy:   -607.245392
Extrapolated:  -606.406106

Fermi level: -5.44790

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49102    0.13470
  0   307     -5.48239    0.13008
  0   308     -5.47804    0.12773
  0   309     -5.44489    0.10944

  1   306     -5.66026    0.39697
  1   307     -5.61894    0.37639
  1   308     -5.56880    0.34227
  1   309     -5.54182    0.31953



Forces in eV/Ang:
  0 O    -0.00007    0.01076    0.07512
  1 Re    0.00018    0.12420   -2.93245
  2 Re    0.00005   -0.02643    1.93932
  3 O     3.38112    0.00177   -0.49108
  4 O    -3.38117    0.00175   -0.49111
  5 O    -0.00022   -0.10038    3.49139
  6 O     0.00007    0.10502   -3.00910
  7 Re   -0.00051   -0.04466   -0.26028
  8 Re    0.00061    0.27878   -1.12513
  9 O     3.44494   -0.06580   -0.16163
 10 O    -3.44453   -0.06562   -0.16052
 11 O     0.00040    0.22326    2.73740
 12 O    -0.00109    0.01464    0.21249
 13 Re    0.00356   -0.43243    0.19737
 14 Re   -0.00494   -0.00209    0.01746
 15 O    -0.03854    0.00446    0.02877
 16 O     0.04194    0.00428    0.02751
 17 O    -0.00098   -0.12876    0.92126
 18 O     0.00282    0.00119   -0.04643
 19 Re   -0.00156   -0.06025   -0.07570
 20 Re    0.00625   -0.21136   -2.59624
 21 O    -0.07463    0.27971    0.39240
 22 O     0.07633    0.28559    0.39264
 23 O    -0.00128   -0.01547    0.03111
 24 O     0.00002    0.01813    0.12639
 25 Re    0.00009   -0.07822   -2.98383
 26 Re   -0.00009   -0.00353    2.04602
 27 O     3.38577   -0.04304   -0.45195
 28 O    -3.38575   -0.04300   -0.45202
 29 O    -0.00012    0.07914    3.41803
 30 O     0.00014   -0.02825   -3.05392
 31 Re   -0.00041   -0.03656   -0.22462
 32 Re    0.00056   -0.23458   -1.09241
 33 O     3.57163   -0.03764   -0.26996
 34 O    -3.57131   -0.03782   -0.26918
 35 O     0.00057   -0.03410    2.89794
 36 O    -0.00039   -0.15710    0.21648
 37 Re    0.00273    0.54820   -0.48494
 38 Re   -0.00497   -0.03340    0.00610
 39 O    -0.01817   -0.00873    0.02965
 40 O     0.02080   -0.00865    0.02781
 41 O     0.00283   -0.06660    0.07573
 42 O     0.00256   -0.01375   -0.00972
 43 Re    0.00391   -0.00922   -0.06751
 44 Re   -0.00184    0.12994    0.02254
 45 O    -0.26237   -0.31961    0.29480
 46 O     0.26345   -0.33152    0.29319
 47 O    -0.00144    0.03129   -0.00133
 48 O    -0.00002   -0.03184    0.11619
 49 Re    0.00001   -0.01624   -2.93515
 50 Re    0.00000    0.02889    1.93953
 51 O     3.38029    0.04204   -0.45335
 52 O    -3.38025    0.04203   -0.45337
 53 O    -0.00023   -0.04643    3.49894
 54 O     0.00005   -0.06772   -3.00524
 55 Re   -0.00033    0.06241   -0.17034
 56 Re    0.00125    0.07015   -0.41691
 57 O     3.42544    0.09240   -0.15082
 58 O    -3.42522    0.09241   -0.15003
 59 O     0.00020   -0.08374    2.61007
 60 O    -0.00028    0.09192   -0.07566
 61 Re    0.00077    0.04203   -0.02557
 62 Re   -0.00372   -0.00147    0.01071
 63 O     0.00869   -0.01003    0.01122
 64 O    -0.00692   -0.00962    0.01070
 65 O    -0.00116    0.07046   -0.16353
 66 O     0.00216    0.01798   -0.02578
 67 Re    0.00701   -0.00699   -0.02326
 68 Re    0.00476    0.26892    0.35434
 69 O    -0.06324   -0.03698    0.03310
 70 O     0.04690   -0.01471    0.01831
 71 O     0.00045    0.00546    0.05104
 72 N    -0.00994   -0.04236    0.08325
 73 N     0.01867    0.09825    0.06564
 74 O     0.00316   -0.06517   -0.00888

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.497337    3.558587   27.553280    ( 0.0000,  0.0000,  0.0000)
  73 N      3.498107    4.638446   27.787930    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488532    4.221074   24.439075    ( 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  03:25:18  -2.14   +inf  -606.502669    3      1      
iter:   2  03:28:56  -2.49  -2.52  -610.969049    3      1      
iter:   3  03:32:35  -2.86  -1.70  -606.418393    3      1      
iter:   4  03:36:12  -3.45  -3.16  -606.415590    3      1      
iter:   5  03:39:51  -3.73  -3.15  -606.416214    3      1      
iter:   6  03:43:28  -3.82  -3.21  -606.409563    3      1      
iter:   7  03:47:01  -4.52  -3.54  -606.409286    2      1      
iter:   8  03:50:31  -4.83  -3.90  -606.409445    2      1      
iter:   9  03:53:54  -5.11  -3.76  -606.412789    2      1      
iter:  10  03:57:17  -5.07  -3.22  -606.409201    2      1      
iter:  11  04:00:42  -5.01  -3.73  -606.409423    2      1      
iter:  12  04:04:19  -5.41  -3.94  -606.409103    2      1      
iter:  13  04:07:57  -5.75  -4.04  -606.409131    2      1      
iter:  14  04:11:35  -5.90  -4.11  -606.409079    2      1      
iter:  15  04:15:14  -6.31  -4.05  -606.409340    2      1      
iter:  16  04:18:51  -6.26  -3.76  -606.409005    2      1      
iter:  17  04:22:16  -6.52  -4.47  -606.409068    2      1      
iter:  18  04:25:41  -6.69  -4.40  -606.409024    2      1      
iter:  19  04:29:06  -6.95  -4.60  -606.409067    2      1      
iter:  20  04:32:32  -7.05  -4.61  -606.409070    2      1      
iter:  21  04:35:56  -6.84  -4.61  -606.409256    2      1      
iter:  22  04:39:22  -6.84  -3.93  -606.409085    2      1      
iter:  23  04:42:43  -7.10  -4.90  -606.409113    2      1      
iter:  24  04:46:04  -7.49  -4.77  -606.409090    2      1      

Converged after 24 iterations.

Dipole moment: (-56.485454, -36.802278, -0.304605) |e|*Ang

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

Kinetic:       +571.250484
Potential:     -663.170056
External:        +0.000000
XC:            -540.292581
Entropy (-ST):   -1.678652
Local:          +26.642389
--------------------------
Free energy:   -607.248416
Extrapolated:  -606.409090

Fermi level: -5.44789

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49100    0.13470
  0   307     -5.48222    0.13000
  0   308     -5.47802    0.12773
  0   309     -5.44475    0.10937

  1   306     -5.66051    0.39708
  1   307     -5.61897    0.37642
  1   308     -5.56871    0.34222
  1   309     -5.54180    0.31952



Forces in eV/Ang:
  0 O    -0.00009    0.01074    0.07464
  1 Re    0.00019    0.12431   -2.93114
  2 Re    0.00005   -0.02643    1.93896
  3 O     3.38180    0.00175   -0.49079
  4 O    -3.38186    0.00173   -0.49082
  5 O    -0.00023   -0.10045    3.49243
  6 O     0.00005    0.10517   -3.00716
  7 Re   -0.00051   -0.04459   -0.25858
  8 Re    0.00061    0.27874   -1.12334
  9 O     3.44459   -0.06582   -0.16034
 10 O    -3.44418   -0.06563   -0.15925
 11 O     0.00039    0.22322    2.73640
 12 O    -0.00111    0.01424    0.21104
 13 Re    0.00341   -0.43214    0.19719
 14 Re   -0.00500   -0.00178    0.01712
 15 O    -0.03850    0.00437    0.02859
 16 O     0.04196    0.00415    0.02735
 17 O    -0.00113   -0.12889    0.92018
 18 O     0.00299    0.00135   -0.04673
 19 Re   -0.00172   -0.06022   -0.07503
 20 Re    0.00897   -0.20951   -2.59403
 21 O    -0.07456    0.27934    0.39271
 22 O     0.07573    0.28510    0.39353
 23 O    -0.00115   -0.01527    0.03253
 24 O     0.00002    0.01810    0.12599
 25 Re    0.00007   -0.07826   -2.98250
 26 Re   -0.00009   -0.00356    2.04564
 27 O     3.38645   -0.04302   -0.45169
 28 O    -3.38643   -0.04299   -0.45175
 29 O    -0.00009    0.07919    3.41895
 30 O     0.00015   -0.02821   -3.05209
 31 Re   -0.00037   -0.03657   -0.22295
 32 Re    0.00043   -0.23460   -1.09073
 33 O     3.57128   -0.03772   -0.26871
 34 O    -3.57097   -0.03784   -0.26793
 35 O     0.00054   -0.03410    2.89694
 36 O    -0.00044   -0.15702    0.21566
 37 Re    0.00337    0.54933   -0.48372
 38 Re   -0.00507   -0.03339    0.00571
 39 O    -0.01840   -0.00863    0.02943
 40 O     0.02110   -0.00868    0.02747
 41 O     0.00157   -0.06812    0.07597
 42 O     0.00307   -0.01414   -0.01050
 43 Re   -0.00002   -0.00847   -0.06583
 44 Re    0.00726    0.12692    0.03914
 45 O    -0.26064   -0.32379    0.29155
 46 O     0.26425   -0.32990    0.29475
 47 O    -0.00212    0.03100    0.00007
 48 O    -0.00001   -0.03179    0.11575
 49 Re   -0.00002   -0.01629   -2.93383
 50 Re   -0.00000    0.02890    1.93914
 51 O     3.38097    0.04204   -0.45307
 52 O    -3.38093    0.04203   -0.45310
 53 O    -0.00022   -0.04645    3.49985
 54 O     0.00004   -0.06795   -3.00345
 55 Re   -0.00030    0.06238   -0.16869
 56 Re    0.00128    0.07027   -0.41545
 57 O     3.42499    0.09249   -0.14946
 58 O    -3.42477    0.09244   -0.14867
 59 O     0.00019   -0.08368    2.60915
 60 O    -0.00045    0.09193   -0.07651
 61 Re    0.00186    0.04206   -0.02685
 62 Re   -0.00378   -0.00176    0.01033
 63 O     0.00861   -0.01010    0.01117
 64 O    -0.00689   -0.00951    0.01045
 65 O    -0.00143    0.06993   -0.16347
 66 O     0.00236    0.01789   -0.02609
 67 Re    0.00346   -0.00717   -0.02403
 68 Re    0.00734    0.27078    0.35513
 69 O    -0.06273   -0.03601    0.03259
 70 O     0.04929   -0.01991    0.02372
 71 O     0.00051    0.00579    0.05269
 72 N     0.05161    0.09456    0.10710
 73 N    -0.01176   -0.01395   -0.01005
 74 O     0.00558   -0.05069   -0.01782

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.498820    3.537062   27.554430    ( 0.0000,  0.0000,  0.0000)
  73 N      3.495962    4.617163   27.783675    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486477    4.221250   24.438863    ( 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  04:54:07  -2.65   +inf  -606.439687    3      1      
iter:   2  04:57:30  -3.07  -2.81  -607.423107    4      1      
iter:   3  05:00:55  -3.40  -2.01  -606.430523    3      1      
iter:   4  05:04:30  -3.86  -2.82  -606.410657    3      1      
iter:   5  05:08:08  -4.23  -3.68  -606.408750    3      1      
iter:   6  05:11:46  -4.33  -3.89  -606.408146    3      1      
iter:   7  05:15:24  -5.11  -3.97  -606.408233    2      1      
iter:   8  05:19:02  -5.15  -4.12  -606.409273    2      1      
iter:   9  05:22:40  -5.60  -3.51  -606.408610    2      1      
iter:  10  05:26:18  -5.58  -3.65  -606.408499    2      1      
iter:  11  05:29:56  -5.82  -3.89  -606.408176    2      1      
iter:  12  05:33:35  -6.02  -4.12  -606.408192    2      1      
iter:  13  05:37:13  -6.05  -4.37  -606.408181    2      1      
iter:  14  05:40:50  -6.39  -4.37  -606.408159    2      1      
iter:  15  05:44:29  -6.40  -4.24  -606.408467    2      1      
iter:  16  05:48:06  -6.40  -3.70  -606.408152    2      1      
iter:  17  05:51:45  -6.91  -4.61  -606.408117    2      1      
iter:  18  05:55:13  -7.05  -4.53  -606.408152    2      1      
iter:  19  05:58:38  -7.13  -4.89  -606.408164    2      1      
iter:  20  06:01:50  -7.61  -4.91  -606.408161    2      1      

Converged after 20 iterations.

Dipole moment: (-56.485106, -36.801465, -0.303796) |e|*Ang

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

Kinetic:       +571.436285
Potential:     -663.324072
External:        +0.000000
XC:            -540.326749
Entropy (-ST):   -1.678627
Local:          +26.645688
--------------------------
Free energy:   -607.247474
Extrapolated:  -606.408161

Fermi level: -5.44694

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49019    0.13477
  0   307     -5.48114    0.12993
  0   308     -5.47724    0.12782
  0   309     -5.44359    0.10925

  1   306     -5.65969    0.39713
  1   307     -5.61815    0.37649
  1   308     -5.56764    0.34212
  1   309     -5.54085    0.31952



Forces in eV/Ang:
  0 O    -0.00008    0.01074    0.07425
  1 Re    0.00019    0.12444   -2.93130
  2 Re    0.00005   -0.02645    1.93983
  3 O     3.38208    0.00176   -0.49062
  4 O    -3.38213    0.00174   -0.49065
  5 O    -0.00023   -0.10050    3.49298
  6 O     0.00007    0.10522   -3.00605
  7 Re   -0.00051   -0.04463   -0.25824
  8 Re    0.00061    0.27889   -1.12383
  9 O     3.44466   -0.06581   -0.16051
 10 O    -3.44425   -0.06562   -0.15942
 11 O     0.00039    0.22319    2.73707
 12 O    -0.00110    0.01410    0.21186
 13 Re    0.00351   -0.43210    0.19859
 14 Re   -0.00500   -0.00174    0.01873
 15 O    -0.03848    0.00438    0.02896
 16 O     0.04191    0.00418    0.02773
 17 O    -0.00097   -0.12865    0.92162
 18 O     0.00287    0.00086   -0.04597
 19 Re   -0.00163   -0.06034   -0.07599
 20 Re    0.00763   -0.21076   -2.59583
 21 O    -0.07477    0.27967    0.39305
 22 O     0.07616    0.28548    0.39378
 23 O    -0.00104   -0.01526    0.03142
 24 O     0.00002    0.01812    0.12559
 25 Re    0.00008   -0.07827   -2.98261
 26 Re   -0.00009   -0.00356    2.04651
 27 O     3.38673   -0.04302   -0.45150
 28 O    -3.38671   -0.04299   -0.45157
 29 O    -0.00011    0.07922    3.41952
 30 O     0.00014   -0.02823   -3.05097
 31 Re   -0.00039   -0.03649   -0.22259
 32 Re    0.00050   -0.23477   -1.09124
 33 O     3.57134   -0.03769   -0.26887
 34 O    -3.57103   -0.03784   -0.26809
 35 O     0.00055   -0.03411    2.89784
 36 O    -0.00042   -0.15671    0.21629
 37 Re    0.00309    0.54910   -0.48185
 38 Re   -0.00504   -0.03334    0.00689
 39 O    -0.01831   -0.00867    0.02970
 40 O     0.02097   -0.00866    0.02782
 41 O     0.00279   -0.06821    0.07531
 42 O     0.00286   -0.01410   -0.01023
 43 Re    0.00199   -0.00965   -0.06570
 44 Re    0.00378    0.12775    0.02968
 45 O    -0.26140   -0.32251    0.29189
 46 O     0.26354   -0.33126    0.29356
 47 O    -0.00150    0.03113   -0.00068
 48 O    -0.00002   -0.03181    0.11540
 49 Re   -0.00001   -0.01641   -2.93398
 50 Re    0.00000    0.02891    1.94004
 51 O     3.38124    0.04204   -0.45290
 52 O    -3.38121    0.04202   -0.45292
 53 O    -0.00023   -0.04641    3.50018
 54 O     0.00004   -0.06794   -3.00232
 55 Re   -0.00032    0.06231   -0.16839
 56 Re    0.00127    0.07028   -0.41587
 57 O     3.42508    0.09246   -0.14964
 58 O    -3.42486    0.09243   -0.14885
 59 O     0.00019   -0.08363    2.60984
 60 O    -0.00038    0.09197   -0.07587
 61 Re    0.00135    0.04202   -0.02543
 62 Re   -0.00377   -0.00193    0.01175
 63 O     0.00865   -0.01004    0.01139
 64 O    -0.00691   -0.00954    0.01079
 65 O    -0.00126    0.07076   -0.16226
 66 O     0.00223    0.01845   -0.02554
 67 Re    0.00528   -0.00661   -0.02362
 68 Re    0.00612    0.26955    0.35395
 69 O    -0.06412   -0.03713    0.03500
 70 O     0.04907   -0.01814    0.02406
 71 O     0.00064    0.00554    0.05160
 72 N     0.03794   -0.06633    0.06528
 73 N     0.06270    0.10876    0.00697
 74 O     0.01227   -0.05119   -0.01299

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.501441    3.497234   27.557055    ( 0.0000,  0.0000,  0.0000)
  73 N      3.493551    4.578360   27.775782    ( 0.0000,  0.0000,  0.0000)
  74 O      3.482989    4.221235   24.438480    ( 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  06:10:07  -2.15   +inf  -606.428441    3      1      
iter:   2  06:13:46  -2.97  -2.90  -606.462340    3      1      
iter:   3  06:17:24  -3.48  -2.63  -606.418615    3      1      
iter:   4  06:21:02  -3.75  -3.07  -606.479236    3      1      
iter:   5  06:24:40  -3.68  -2.59  -606.408641    3      1      
iter:   6  06:28:18  -3.84  -3.54  -606.407122    3      1      
iter:   7  06:31:57  -4.73  -3.80  -606.407061    2      1      
iter:   8  06:35:35  -4.91  -3.80  -606.407206    2      1      
iter:   9  06:39:13  -5.02  -3.78  -606.406848    3      1      
iter:  10  06:42:51  -5.14  -3.65  -606.407395    2      1      
iter:  11  06:46:29  -5.35  -3.61  -606.408410    3      1      
iter:  12  06:50:07  -5.48  -3.37  -606.406505    3      1      
iter:  13  06:53:41  -5.67  -3.98  -606.406422    2      1      
iter:  14  06:57:02  -6.00  -4.22  -606.406450    2      1      
iter:  15  07:00:14  -6.28  -4.23  -606.406363    2      1      
iter:  16  07:03:26  -6.47  -4.21  -606.406573    2      1      
iter:  17  07:06:38  -6.38  -3.98  -606.406681    2      1      
iter:  18  07:09:57  -6.58  -3.83  -606.406441    1      1      
iter:  19  07:13:22  -6.84  -4.53  -606.406454    2      1      
iter:  20  07:16:47  -7.01  -4.56  -606.406461    2      1      
iter:  21  07:20:12  -6.88  -4.69  -606.406430    2      1      
iter:  22  07:23:37  -7.13  -4.68  -606.406486    2      1      
iter:  23  07:27:02  -7.22  -4.41  -606.406503    2      1      
iter:  24  07:30:27  -7.18  -4.29  -606.406445    2      1      
iter:  25  07:33:52  -7.64  -4.68  -606.406450    2      1      

Converged after 25 iterations.

Dipole moment: (-56.484612, -36.800451, -0.301798) |e|*Ang

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

Kinetic:       +571.637482
Potential:     -663.491126
External:        +0.000000
XC:            -540.367451
Entropy (-ST):   -1.678583
Local:          +26.653937
--------------------------
Free energy:   -607.245741
Extrapolated:  -606.406450

Fermi level: -5.44517

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.48842    0.13477
  0   307     -5.47939    0.12994
  0   308     -5.47548    0.12782
  0   309     -5.44179    0.10923

  1   306     -5.65786    0.39711
  1   307     -5.61646    0.37654
  1   308     -5.56585    0.34210
  1   309     -5.53908    0.31951



Forces in eV/Ang:
  0 O    -0.00006    0.01075    0.07345
  1 Re    0.00017    0.12454   -2.93105
  2 Re    0.00005   -0.02646    1.93968
  3 O     3.38149    0.00176   -0.49034
  4 O    -3.38155    0.00174   -0.49037
  5 O    -0.00022   -0.10043    3.49333
  6 O     0.00008    0.10528   -3.00719
  7 Re   -0.00051   -0.04464   -0.25871
  8 Re    0.00061    0.27896   -1.12376
  9 O     3.44497   -0.06576   -0.16066
 10 O    -3.44455   -0.06559   -0.15955
 11 O     0.00039    0.22317    2.73702
 12 O    -0.00110    0.01410    0.21217
 13 Re    0.00363   -0.43206    0.19830
 14 Re   -0.00493   -0.00181    0.01867
 15 O    -0.03859    0.00441    0.02927
 16 O     0.04198    0.00423    0.02801
 17 O    -0.00094   -0.12835    0.92304
 18 O     0.00275    0.00083   -0.04565
 19 Re   -0.00156   -0.06030   -0.07454
 20 Re    0.00550   -0.21221   -2.59086
 21 O    -0.07455    0.27975    0.39395
 22 O     0.07643    0.28570    0.39405
 23 O    -0.00132   -0.01473    0.03372
 24 O     0.00001    0.01813    0.12480
 25 Re    0.00009   -0.07830   -2.98234
 26 Re   -0.00009   -0.00356    2.04640
 27 O     3.38615   -0.04303   -0.45122
 28 O    -3.38614   -0.04299   -0.45129
 29 O    -0.00013    0.07921    3.41985
 30 O     0.00013   -0.02825   -3.05204
 31 Re   -0.00042   -0.03651   -0.22310
 32 Re    0.00061   -0.23489   -1.09113
 33 O     3.57164   -0.03766   -0.26897
 34 O    -3.57132   -0.03785   -0.26819
 35 O     0.00058   -0.03412    2.89782
 36 O    -0.00039   -0.15653    0.21658
 37 Re    0.00255    0.54906   -0.48223
 38 Re   -0.00497   -0.03341    0.00681
 39 O    -0.01831   -0.00873    0.02992
 40 O     0.02092   -0.00861    0.02814
 41 O     0.00403   -0.06823    0.07490
 42 O     0.00239   -0.01414   -0.01009
 43 Re    0.00495   -0.00983   -0.06357
 44 Re   -0.00190    0.12697    0.01492
 45 O    -0.26254   -0.32002    0.29491
 46 O     0.26243   -0.33437    0.29180
 47 O    -0.00179    0.03103    0.00195
 48 O    -0.00003   -0.03182    0.11463
 49 Re    0.00002   -0.01649   -2.93374
 50 Re    0.00000    0.02892    1.93991
 51 O     3.38067    0.04204   -0.45262
 52 O    -3.38063    0.04202   -0.45265
 53 O    -0.00024   -0.04646    3.50046
 54 O     0.00005   -0.06798   -3.00344
 55 Re   -0.00035    0.06234   -0.16888
 56 Re    0.00124    0.07028   -0.41579
 57 O     3.42539    0.09239   -0.14977
 58 O    -3.42517    0.09242   -0.14898
 59 O     0.00019   -0.08360    2.60986
 60 O    -0.00025    0.09193   -0.07563
 61 Re    0.00044    0.04200   -0.02586
 62 Re   -0.00371   -0.00187    0.01163
 63 O     0.00865   -0.01001    0.01154
 64 O    -0.00687   -0.00966    0.01110
 65 O    -0.00109    0.07120   -0.16124
 66 O     0.00209    0.01867   -0.02535
 67 Re    0.00783   -0.00668   -0.02144
 68 Re    0.00401    0.26961    0.35695
 69 O    -0.06549   -0.03995    0.03861
 70 O     0.04796   -0.01519    0.02195
 71 O     0.00037    0.00515    0.05370
 72 N    -0.06265   -0.16476    0.02532
 73 N     0.02414    0.11446    0.04756
 74 O     0.01385   -0.04898    0.00891

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.502590    3.457378   27.560244    ( 0.0000,  0.0000,  0.0000)
  73 N      3.490709    4.539855   27.768088    ( 0.0000,  0.0000,  0.0000)
  74 O      3.479730    4.221152   24.438219    ( 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  07:42:20  -2.18   +inf  -606.422052    3      1      
iter:   2  07:45:59  -3.02  -2.98  -606.534156    3      1      
iter:   3  07:49:37  -3.48  -2.44  -606.448574    2      1      
iter:   4  07:53:09  -3.91  -2.70  -606.415423    3      1      
iter:   5  07:56:34  -3.64  -3.19  -606.407831    3      1      
iter:   6  07:59:57  -3.94  -3.34  -606.405763    3      1      
iter:   7  08:03:20  -4.71  -3.81  -606.405823    2      1      
iter:   8  08:06:43  -4.97  -3.77  -606.405581    3      1      
iter:   9  08:10:06  -4.91  -3.76  -606.406030    2      1      
iter:  10  08:13:31  -5.42  -3.69  -606.406132    3      1      
iter:  11  08:17:08  -5.48  -3.50  -606.405573    2      1      
iter:  12  08:20:45  -5.46  -3.78  -606.405223    3      1      
iter:  13  08:24:23  -5.82  -4.05  -606.405208    2      1      
iter:  14  08:28:02  -6.25  -4.24  -606.405189    2      1      
iter:  15  08:31:40  -6.61  -4.12  -606.405272    2      1      
iter:  16  08:35:18  -6.33  -4.20  -606.405319    2      1      
iter:  17  08:38:43  -6.45  -3.81  -606.405194    2      1      
iter:  18  08:42:08  -6.57  -4.42  -606.405199    2      1      
iter:  19  08:45:34  -6.91  -4.68  -606.405217    2      1      
iter:  20  08:48:59  -7.20  -4.65  -606.405195    2      1      
iter:  21  08:52:24  -7.24  -4.61  -606.405225    2      1      
iter:  22  08:55:49  -7.30  -4.80  -606.405214    2      1      
iter:  23  08:59:14  -7.33  -4.28  -606.405213    2      1      
iter:  24  09:02:29  -7.74  -4.65  -606.405205    2      1      

Converged after 24 iterations.

Dipole moment: (-56.484203, -36.799452, -0.301454) |e|*Ang

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

Kinetic:       +571.795411
Potential:     -663.621293
External:        +0.000000
XC:            -540.396760
Entropy (-ST):   -1.678559
Local:          +26.656716
--------------------------
Free energy:   -607.244484
Extrapolated:  -606.405205

Fermi level: -5.44481

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.48806    0.13477
  0   307     -5.47900    0.12992
  0   308     -5.47510    0.12781
  0   309     -5.44148    0.10926

  1   306     -5.65760    0.39715
  1   307     -5.61598    0.37647
  1   308     -5.56551    0.34212
  1   309     -5.53872    0.31952



Forces in eV/Ang:
  0 O    -0.00004    0.01074    0.07383
  1 Re    0.00016    0.12442   -2.93113
  2 Re    0.00005   -0.02646    1.94029
  3 O     3.38216    0.00176   -0.49021
  4 O    -3.38221    0.00174   -0.49024
  5 O    -0.00022   -0.10047    3.49286
  6 O     0.00010    0.10524   -3.00599
  7 Re   -0.00052   -0.04466   -0.25843
  8 Re    0.00062    0.27882   -1.12354
  9 O     3.44459   -0.06582   -0.16068
 10 O    -3.44416   -0.06565   -0.15956
 11 O     0.00039    0.22321    2.73737
 12 O    -0.00109    0.01423    0.21211
 13 Re    0.00376   -0.43194    0.19801
 14 Re   -0.00488   -0.00180    0.01837
 15 O    -0.03855    0.00435    0.02914
 16 O     0.04189    0.00421    0.02787
 17 O    -0.00091   -0.12833    0.92193
 18 O     0.00264    0.00099   -0.04631
 19 Re   -0.00154   -0.06040   -0.07464
 20 Re    0.00357   -0.21265   -2.59268
 21 O    -0.07425    0.27958    0.39403
 22 O     0.07658    0.28568    0.39354
 23 O    -0.00159   -0.01489    0.03403
 24 O     0.00001    0.01812    0.12518
 25 Re    0.00010   -0.07830   -2.98245
 26 Re   -0.00009   -0.00355    2.04694
 27 O     3.38679   -0.04303   -0.45110
 28 O    -3.38679   -0.04299   -0.45118
 29 O    -0.00016    0.07924    3.41937
 30 O     0.00012   -0.02823   -3.05093
 31 Re   -0.00045   -0.03650   -0.22278
 32 Re    0.00071   -0.23476   -1.09093
 33 O     3.57129   -0.03764   -0.26901
 34 O    -3.57096   -0.03787   -0.26821
 35 O     0.00060   -0.03410    2.89813
 36 O    -0.00038   -0.15677    0.21648
 37 Re    0.00204    0.54924   -0.48271
 38 Re   -0.00490   -0.03335    0.00645
 39 O    -0.01838   -0.00880    0.02967
 40 O     0.02094   -0.00858    0.02800
 41 O     0.00509   -0.06826    0.07438
 42 O     0.00196   -0.01411   -0.01021
 43 Re    0.00759   -0.00907   -0.06524
 44 Re   -0.00628    0.12644    0.00243
 45 O    -0.26353   -0.31749    0.29705
 46 O     0.26126   -0.33725    0.28910
 47 O    -0.00228    0.03111    0.00200
 48 O    -0.00004   -0.03181    0.11497
 49 Re    0.00005   -0.01637   -2.93380
 50 Re    0.00001    0.02891    1.94047
 51 O     3.38131    0.04204   -0.45250
 52 O    -3.38127    0.04202   -0.45252
 53 O    -0.00025   -0.04646    3.50010
 54 O     0.00006   -0.06797   -3.00226
 55 Re   -0.00037    0.06235   -0.16857
 56 Re    0.00122    0.07032   -0.41570
 57 O     3.42502    0.09242   -0.14978
 58 O    -3.42479    0.09249   -0.14900
 59 O     0.00019   -0.08367    2.61022
 60 O    -0.00013    0.09195   -0.07568
 61 Re   -0.00041    0.04175   -0.02633
 62 Re   -0.00366   -0.00186    0.01134
 63 O     0.00872   -0.00989    0.01138
 64 O    -0.00689   -0.00968    0.01109
 65 O    -0.00093    0.07081   -0.16211
 66 O     0.00197    0.01832   -0.02585
 67 Re    0.01008   -0.00687   -0.02212
 68 Re    0.00208    0.27037    0.35657
 69 O    -0.06657   -0.04278    0.04103
 70 O     0.04666   -0.01248    0.01865
 71 O     0.00008    0.00527    0.05343
 72 N    -0.08302   -0.30661    0.02181
 73 N     0.01623    0.14528    0.01066
 74 O     0.01717   -0.04766    0.02685

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.500422    3.470605   27.560191    ( 0.0000,  0.0000,  0.0000)
  73 N      3.491586    4.553783   27.769090    ( 0.0000,  0.0000,  0.0000)
  74 O      3.481580    4.220154   24.438710    ( 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  09:10:25  -3.09   +inf  -606.424254    3      1      
iter:   2  09:13:48  -3.21  -2.87  -607.408687    3      1      
iter:   3  09:17:13  -3.57  -2.03  -606.406041    3      1      
iter:   4  09:20:49  -4.29  -3.79  -606.406062    2      1      
iter:   5  09:24:27  -4.40  -3.69  -606.405769    3      1      
iter:   6  09:28:05  -4.72  -3.53  -606.405147    3      1      
iter:   7  09:31:43  -5.41  -4.09  -606.405259    2      1      
iter:   8  09:35:20  -5.64  -4.36  -606.405311    2      1      
iter:   9  09:38:58  -6.05  -4.10  -606.405478    2      1      
iter:  10  09:42:36  -6.10  -3.78  -606.405206    2      1      
iter:  11  09:46:15  -6.00  -4.39  -606.405160    2      1      
iter:  12  09:49:53  -6.46  -4.29  -606.405266    2      1      
iter:  13  09:53:32  -6.63  -4.32  -606.405187    2      1      
iter:  14  09:57:10  -6.72  -4.69  -606.405229    2      1      
iter:  15  10:00:49  -7.20  -4.45  -606.405210    2      1      
iter:  16  10:04:28  -7.17  -4.42  -606.405214    2      1      
iter:  17  10:08:05  -7.51  -4.87  -606.405207    2      1      

Converged after 17 iterations.

Dipole moment: (-56.484400, -36.799882, -0.304397) |e|*Ang

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

Kinetic:       +571.665276
Potential:     -663.523176
External:        +0.000000
XC:            -540.365231
Entropy (-ST):   -1.678633
Local:          +26.657240
--------------------------
Free energy:   -607.244524
Extrapolated:  -606.405207

Fermi level: -5.44779

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49091    0.13470
  0   307     -5.48220    0.13004
  0   308     -5.47794    0.12773
  0   309     -5.44472    0.10940

  1   306     -5.66030    0.39703
  1   307     -5.61883    0.37639
  1   308     -5.56866    0.34225
  1   309     -5.54171    0.31952



Forces in eV/Ang:
  0 O    -0.00005    0.01080    0.07459
  1 Re    0.00016    0.12436   -2.93122
  2 Re    0.00005   -0.02643    1.94048
  3 O     3.38162    0.00176   -0.48998
  4 O    -3.38167    0.00174   -0.49001
  5 O    -0.00022   -0.10060    3.49221
  6 O     0.00009    0.10529   -3.00797
  7 Re   -0.00052   -0.04468   -0.25815
  8 Re    0.00061    0.27866   -1.12361
  9 O     3.44475   -0.06582   -0.16006
 10 O    -3.44433   -0.06564   -0.15895
 11 O     0.00040    0.22323    2.73642
 12 O    -0.00109    0.01439    0.21136
 13 Re    0.00367   -0.43215    0.19819
 14 Re   -0.00490   -0.00214    0.01799
 15 O    -0.03849    0.00442    0.02966
 16 O     0.04186    0.00425    0.02839
 17 O    -0.00095   -0.12935    0.92142
 18 O     0.00272    0.00111   -0.04618
 19 Re   -0.00155   -0.06017   -0.07597
 20 Re    0.00464   -0.21143   -2.59888
 21 O    -0.07458    0.27965    0.39186
 22 O     0.07666    0.28565    0.39163
 23 O    -0.00154   -0.01547    0.03134
 24 O     0.00001    0.01813    0.12596
 25 Re    0.00010   -0.07831   -2.98255
 26 Re   -0.00009   -0.00357    2.04714
 27 O     3.38626   -0.04302   -0.45085
 28 O    -3.38626   -0.04298   -0.45093
 29 O    -0.00014    0.07925    3.41871
 30 O     0.00013   -0.02822   -3.05290
 31 Re   -0.00043   -0.03650   -0.22259
 32 Re    0.00064   -0.23464   -1.09107
 33 O     3.57143   -0.03764   -0.26842
 34 O    -3.57111   -0.03785   -0.26763
 35 O     0.00058   -0.03414    2.89699
 36 O    -0.00037   -0.15727    0.21580
 37 Re    0.00231    0.54957   -0.48294
 38 Re   -0.00491   -0.03333    0.00632
 39 O    -0.01817   -0.00877    0.03041
 40 O     0.02075   -0.00861    0.02865
 41 O     0.00364   -0.06864    0.07470
 42 O     0.00220   -0.01407   -0.01000
 43 Re    0.00611   -0.00914   -0.06758
 44 Re   -0.00571    0.12904    0.02074
 45 O    -0.26261   -0.31980    0.29376
 46 O     0.26193   -0.33619    0.28803
 47 O    -0.00182    0.03107   -0.00106
 48 O    -0.00003   -0.03187    0.11572
 49 Re    0.00003   -0.01629   -2.93389
 50 Re    0.00000    0.02891    1.94064
 51 O     3.38079    0.04204   -0.45225
 52 O    -3.38075    0.04202   -0.45228
 53 O    -0.00024   -0.04636    3.49943
 54 O     0.00006   -0.06806   -3.00421
 55 Re   -0.00036    0.06237   -0.16838
 56 Re    0.00123    0.07035   -0.41584
 57 O     3.42521    0.09242   -0.14918
 58 O    -3.42498    0.09247   -0.14839
 59 O     0.00019   -0.08367    2.60918
 60 O    -0.00018    0.09188   -0.07620
 61 Re    0.00006    0.04201   -0.02658
 62 Re   -0.00368   -0.00148    0.01129
 63 O     0.00875   -0.00998    0.01216
 64 O    -0.00694   -0.00968    0.01177
 65 O    -0.00102    0.07011   -0.16258
 66 O     0.00205    0.01805   -0.02576
 67 Re    0.00886   -0.00667   -0.02419
 68 Re    0.00318    0.27144    0.35453
 69 O    -0.06625   -0.04200    0.03876
 70 O     0.04804   -0.01523    0.01927
 71 O     0.00020    0.00577    0.05103
 72 N    -0.02142   -0.10885    0.09469
 73 N     0.01298    0.15285    0.08612
 74 O     0.00248   -0.03589    0.00034

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re 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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.488571    3.503139   27.561688    ( 0.0000,  0.0000,  0.0000)
  73 N      3.493194    4.593286   27.763010    ( 0.0000,  0.0000,  0.0000)
  74 O      3.489193    4.216356   24.441820    ( 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  10:19:07  -2.20   +inf  -606.415538    3      1      
iter:   2  10:22:31  -3.04  -3.04  -606.441418    3      1      
iter:   3  10:26:06  -3.53  -2.80  -606.433801    3      1      
iter:   4  10:29:44  -3.90  -2.77  -606.423865    2      1      
iter:   5  10:33:22  -3.85  -2.86  -606.406536    3      1      
iter:   6  10:37:00  -3.98  -3.50  -606.405593    3      1      
iter:   7  10:40:37  -4.72  -3.73  -606.405269    2      1      
iter:   8  10:44:15  -5.03  -3.80  -606.405324    2      1      
iter:   9  10:47:54  -4.88  -3.61  -606.410658    3      1      
iter:  10  10:51:31  -4.98  -3.10  -606.404670    3      1      
iter:  11  10:55:10  -5.33  -3.74  -606.404999    3      1      
iter:  12  10:58:48  -5.51  -3.68  -606.404428    2      1      
iter:  13  11:02:25  -5.53  -4.14  -606.404517    2      1      
iter:  14  11:06:03  -6.05  -4.19  -606.404549    2      1      
iter:  15  11:09:41  -6.60  -4.37  -606.404550    2      1      
iter:  16  11:13:15  -6.53  -4.06  -606.404675    2      1      
iter:  17  11:16:39  -6.53  -3.93  -606.404616    2      1      
iter:  18  11:20:02  -6.52  -4.34  -606.404533    2      1      
iter:  19  11:23:24  -6.88  -4.65  -606.404525    2      1      
iter:  20  11:26:39  -7.21  -4.72  -606.404537    2      1      
iter:  21  11:29:51  -7.30  -4.83  -606.404513    2      1      
iter:  22  11:33:10  -7.70  -4.54  -606.404519    2      1      

Converged after 22 iterations.

Dipole moment: (-56.485581, -36.800062, -0.309719) |e|*Ang

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

Kinetic:       +570.472208
Potential:     -662.551124
External:        +0.000000
XC:            -540.139061
Entropy (-ST):   -1.679015
Local:          +26.652964
--------------------------
Free energy:   -607.244026
Extrapolated:  -606.404519

Fermi level: -5.45212

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49539    0.13478
  0   307     -5.48617    0.12985
  0   308     -5.48248    0.12785
  0   309     -5.44855    0.10913

  1   306     -5.66497    0.39717
  1   307     -5.62341    0.37654
  1   308     -5.57271    0.34204
  1   309     -5.54602    0.31951



Forces in eV/Ang:
  0 O    -0.00009    0.01074    0.07513
  1 Re    0.00020    0.12470   -2.92995
  2 Re    0.00005   -0.02645    1.94432
  3 O     3.38199    0.00175   -0.48936
  4 O    -3.38205    0.00173   -0.48938
  5 O    -0.00023   -0.10067    3.49345
  6 O     0.00005    0.10529   -3.00493
  7 Re   -0.00050   -0.04465   -0.25802
  8 Re    0.00061    0.27900   -1.12282
  9 O     3.44487   -0.06579   -0.16034
 10 O    -3.44446   -0.06560   -0.15926
 11 O     0.00040    0.22315    2.73762
 12 O    -0.00111    0.01424    0.21196
 13 Re    0.00333   -0.43139    0.19850
 14 Re   -0.00498   -0.00156    0.01831
 15 O    -0.03856    0.00444    0.02931
 16 O     0.04203    0.00420    0.02805
 17 O    -0.00121   -0.13023    0.92396
 18 O     0.00306    0.00091   -0.04434
 19 Re   -0.00163   -0.06046   -0.07798
 20 Re    0.00924   -0.20578   -2.60379
 21 O    -0.07442    0.28032    0.38891
 22 O     0.07556    0.28606    0.38971
 23 O    -0.00118   -0.01598    0.02628
 24 O     0.00002    0.01815    0.12652
 25 Re    0.00007   -0.07828   -2.98125
 26 Re   -0.00009   -0.00358    2.05091
 27 O     3.38665   -0.04302   -0.45024
 28 O    -3.38663   -0.04298   -0.45030
 29 O    -0.00008    0.07934    3.41994
 30 O     0.00015   -0.02825   -3.04989
 31 Re   -0.00036   -0.03652   -0.22245
 32 Re    0.00040   -0.23496   -1.09063
 33 O     3.57151   -0.03767   -0.26868
 34 O    -3.57120   -0.03779   -0.26790
 35 O     0.00053   -0.03415    2.89843
 36 O    -0.00044   -0.15680    0.21704
 37 Re    0.00342    0.54954   -0.48013
 38 Re   -0.00504   -0.03331    0.00738
 39 O    -0.01822   -0.00869    0.02991
 40 O     0.02094   -0.00876    0.02790
 41 O     0.00075   -0.07076    0.07870
 42 O     0.00309   -0.01433   -0.01006
 43 Re   -0.00053   -0.00906   -0.06521
 44 Re    0.00708    0.13622    0.14389
 45 O    -0.25905   -0.32607    0.28454
 46 O     0.26335   -0.33111    0.28814
 47 O    -0.00205    0.03033   -0.00666
 48 O    -0.00000   -0.03182    0.11642
 49 Re   -0.00002   -0.01664   -2.93261
 50 Re   -0.00000    0.02893    1.94453
 51 O     3.38118    0.04204   -0.45164
 52 O    -3.38114    0.04203   -0.45166
 53 O    -0.00022   -0.04642    3.50042
 54 O     0.00004   -0.06804   -3.00128
 55 Re   -0.00029    0.06240   -0.16829
 56 Re    0.00128    0.07040   -0.41532
 57 O     3.42520    0.09244   -0.14943
 58 O    -3.42499    0.09237   -0.14863
 59 O     0.00020   -0.08356    2.61044
 60 O    -0.00046    0.09143   -0.07531
 61 Re    0.00199    0.04279   -0.02705
 62 Re   -0.00375   -0.00219    0.01171
 63 O     0.00857   -0.01008    0.01192
 64 O    -0.00686   -0.00947    0.01116
 65 O    -0.00150    0.07096   -0.15907
 66 O     0.00241    0.01865   -0.02457
 67 Re    0.00301   -0.00677   -0.02485
 68 Re    0.00764    0.26864    0.34928
 69 O    -0.06531   -0.03975    0.03417
 70 O     0.05259   -0.02483    0.02597
 71 O     0.00053    0.00653    0.04670
 72 N     0.06839    0.67928    0.15003
 73 N     0.00654   -0.54128   -0.07026
 74 O    -0.00017   -0.01071   -0.13818

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.491389    3.504029   27.566074    ( 0.0000,  0.0000,  0.0000)
  73 N      3.493667    4.590610   27.769387    ( 0.0000,  0.0000,  0.0000)
  74 O      3.487723    4.214878   24.439048    ( 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  11:54:39  -3.58   +inf  -606.432654    3      1      
iter:   2  11:58:17  -3.42  -2.84  -606.764149    3      1      
iter:   3  12:01:56  -3.64  -2.23  -606.477909    2      1      
iter:   4  12:05:34  -4.15  -2.60  -606.409393    3      1      
iter:   5  12:09:12  -4.77  -3.65  -606.408302    3      1      
iter:   6  12:12:50  -4.98  -3.68  -606.407417    3      1      
iter:   7  12:16:27  -5.36  -3.97  -606.407255    2      1      
iter:   8  12:20:01  -5.54  -3.97  -606.406974    3      1      
iter:   9  12:23:28  -5.33  -3.95  -606.406741    3      1      
iter:  10  12:26:55  -5.88  -4.10  -606.406697    2      1      
iter:  11  12:30:19  -6.31  -4.12  -606.406618    2      1      
iter:  12  12:33:43  -6.50  -4.23  -606.406630    2      1      
iter:  13  12:37:07  -6.66  -4.41  -606.406585    2      1      
iter:  14  12:40:40  -6.84  -4.58  -606.406599    2      1      
iter:  15  12:44:19  -6.72  -4.63  -606.406610    2      1      
iter:  16  12:47:57  -7.22  -4.40  -606.406609    2      1      
iter:  17  12:51:35  -7.36  -4.62  -606.406580    2      1      
iter:  18  12:55:14  -7.47  -4.68  -606.406609    2      1      

Converged after 18 iterations.

Dipole moment: (-56.485245, -36.799601, -0.307410) |e|*Ang

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

Kinetic:       +571.337880
Potential:     -663.263386
External:        +0.000000
XC:            -540.295467
Entropy (-ST):   -1.678629
Local:          +26.653678
--------------------------
Free energy:   -607.245924
Extrapolated:  -606.406609

Fermi level: -5.45007

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49334    0.13478
  0   307     -5.48426    0.12992
  0   308     -5.48044    0.12786
  0   309     -5.44664    0.10921

  1   306     -5.66283    0.39714
  1   307     -5.62127    0.37649
  1   308     -5.57076    0.34211
  1   309     -5.54401    0.31955



Forces in eV/Ang:
  0 O    -0.00008    0.01076    0.07475
  1 Re    0.00019    0.12474   -2.93168
  2 Re    0.00005   -0.02645    1.93904
  3 O     3.38202    0.00175   -0.49121
  4 O    -3.38208    0.00173   -0.49123
  5 O    -0.00023   -0.10054    3.49271
  6 O     0.00006    0.10527   -3.00625
  7 Re   -0.00051   -0.04463   -0.25853
  8 Re    0.00061    0.27886   -1.12386
  9 O     3.44470   -0.06579   -0.16062
 10 O    -3.44429   -0.06560   -0.15953
 11 O     0.00039    0.22320    2.73729
 12 O    -0.00111    0.01357    0.21159
 13 Re    0.00345   -0.43171    0.19858
 14 Re   -0.00500   -0.00178    0.01890
 15 O    -0.03850    0.00448    0.02922
 16 O     0.04195    0.00427    0.02799
 17 O    -0.00103   -0.12959    0.92113
 18 O     0.00293    0.00074   -0.04497
 19 Re   -0.00162   -0.06025   -0.07598
 20 Re    0.00834   -0.21238   -2.60051
 21 O    -0.07488    0.27972    0.39362
 22 O     0.07614    0.28548    0.39447
 23 O    -0.00105   -0.01506    0.02837
 24 O     0.00002    0.01816    0.12622
 25 Re    0.00007   -0.07848   -2.98295
 26 Re   -0.00009   -0.00358    2.04574
 27 O     3.38668   -0.04300   -0.45208
 28 O    -3.38666   -0.04297   -0.45214
 29 O    -0.00010    0.07931    3.41899
 30 O     0.00015   -0.02825   -3.05121
 31 Re   -0.00038   -0.03646   -0.22297
 32 Re    0.00045   -0.23492   -1.09143
 33 O     3.57130   -0.03767   -0.26898
 34 O    -3.57099   -0.03781   -0.26820
 35 O     0.00054   -0.03415    2.89806
 36 O    -0.00043   -0.15657    0.21665
 37 Re    0.00326    0.55097   -0.47979
 38 Re   -0.00505   -0.03332    0.00738
 39 O    -0.01819   -0.00870    0.02989
 40 O     0.02087   -0.00873    0.02795
 41 O     0.00210   -0.07100    0.07315
 42 O     0.00300   -0.01437   -0.00937
 43 Re    0.00091   -0.00934   -0.06496
 44 Re    0.00613    0.12741    0.01571
 45 O    -0.25985   -0.32733    0.28724
 46 O     0.26289   -0.33422    0.29016
 47 O    -0.00160    0.03063   -0.00307
 48 O    -0.00001   -0.03183    0.11606
 49 Re   -0.00001   -0.01648   -2.93434
 50 Re   -0.00000    0.02894    1.93926
 51 O     3.38120    0.04202   -0.45348
 52 O    -3.38116    0.04201   -0.45350
 53 O    -0.00022   -0.04651    3.49960
 54 O     0.00004   -0.06802   -3.00256
 55 Re   -0.00031    0.06233   -0.16879
 56 Re    0.00127    0.07042   -0.41593
 57 O     3.42503    0.09243   -0.14974
 58 O    -3.42482    0.09239   -0.14895
 59 O     0.00019   -0.08359    2.61011
 60 O    -0.00042    0.09176   -0.07551
 61 Re    0.00165    0.04212   -0.02788
 62 Re   -0.00378   -0.00195    0.01222
 63 O     0.00866   -0.01016    0.01182
 64 O    -0.00694   -0.00961    0.01115
 65 O    -0.00135    0.06987   -0.16146
 66 O     0.00229    0.01860   -0.02515
 67 Re    0.00431   -0.00640   -0.02457
 68 Re    0.00684    0.27379    0.35484
 69 O    -0.06708   -0.04049    0.04025
 70 O     0.05302   -0.02348    0.03094
 71 O     0.00066    0.00593    0.04864
 72 N     0.05373    0.17928    0.05188
 73 N    -0.01742   -0.15934    0.00005
 74 O     0.01071    0.01283    0.00583

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.492976    3.500050   27.565461    ( 0.0000,  0.0000,  0.0000)
  73 N      3.493377    4.584506   27.769952    ( 0.0000,  0.0000,  0.0000)
  74 O      3.487280    4.214725   24.438770    ( 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  13:16:20  -3.83   +inf  -606.416742    3      1      
iter:   2  13:19:58  -3.58  -3.03  -606.871896    3      1      
iter:   3  13:23:36  -3.82  -2.19  -606.407786    3      1      
iter:   4  13:27:14  -4.55  -3.70  -606.407898    2      1      
iter:   5  13:30:42  -4.94  -3.82  -606.407280    3      1      
iter:   6  13:34:06  -5.21  -3.94  -606.406965    3      1      
iter:   7  13:37:28  -5.48  -4.21  -606.406938    2      1      
iter:   8  13:40:57  -5.89  -4.18  -606.407086    2      1      
iter:   9  13:44:35  -5.96  -3.81  -606.406968    2      1      
iter:  10  13:48:13  -6.06  -3.99  -606.406930    2      1      
iter:  11  13:51:51  -6.57  -4.32  -606.406816    2      1      
iter:  12  13:55:29  -6.61  -4.35  -606.406816    2      1      
iter:  13  13:59:07  -6.77  -4.71  -606.406792    2      1      
iter:  14  14:02:46  -6.71  -4.72  -606.406777    2      1      
iter:  15  14:06:23  -7.17  -4.40  -606.406796    2      1      
iter:  16  14:09:48  -7.41  -4.49  -606.406786    2      1      

Converged after 16 iterations.

Dipole moment: (-56.485143, -36.799522, -0.306393) |e|*Ang

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

Kinetic:       +571.735092
Potential:     -663.587822
External:        +0.000000
XC:            -540.368648
Entropy (-ST):   -1.678652
Local:          +26.653919
--------------------------
Free energy:   -607.246112
Extrapolated:  -606.406786

Fermi level: -5.44885

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49216    0.13480
  0   307     -5.48305    0.12992
  0   308     -5.47926    0.12788
  0   309     -5.44538    0.10918

  1   306     -5.66154    0.39711
  1   307     -5.62012    0.37652
  1   308     -5.56953    0.34210
  1   309     -5.54277    0.31953



Forces in eV/Ang:
  0 O    -0.00008    0.01076    0.07518
  1 Re    0.00019    0.12483   -2.93093
  2 Re    0.00005   -0.02648    1.94130
  3 O     3.38172    0.00175   -0.49052
  4 O    -3.38178    0.00173   -0.49054
  5 O    -0.00023   -0.10057    3.49287
  6 O     0.00006    0.10533   -3.00654
  7 Re   -0.00051   -0.04463   -0.25811
  8 Re    0.00061    0.27892   -1.12369
  9 O     3.44506   -0.06575   -0.16027
 10 O    -3.44465   -0.06556   -0.15918
 11 O     0.00039    0.22320    2.73729
 12 O    -0.00111    0.01357    0.21169
 13 Re    0.00346   -0.43186    0.19887
 14 Re   -0.00499   -0.00180    0.01877
 15 O    -0.03861    0.00449    0.02964
 16 O     0.04205    0.00428    0.02841
 17 O    -0.00104   -0.12983    0.92224
 18 O     0.00292    0.00080   -0.04456
 19 Re   -0.00162   -0.06035   -0.07820
 20 Re    0.00808   -0.21226   -2.60561
 21 O    -0.07500    0.28011    0.39160
 22 O     0.07631    0.28589    0.39235
 23 O    -0.00108   -0.01528    0.02634
 24 O     0.00002    0.01817    0.12663
 25 Re    0.00008   -0.07851   -2.98218
 26 Re   -0.00009   -0.00359    2.04798
 27 O     3.38638   -0.04302   -0.45138
 28 O    -3.38636   -0.04298   -0.45144
 29 O    -0.00010    0.07931    3.41912
 30 O     0.00015   -0.02827   -3.05147
 31 Re   -0.00038   -0.03651   -0.22259
 32 Re    0.00047   -0.23502   -1.09129
 33 O     3.57164   -0.03768   -0.26861
 34 O    -3.57132   -0.03782   -0.26783
 35 O     0.00055   -0.03418    2.89810
 36 O    -0.00043   -0.15659    0.21670
 37 Re    0.00319    0.55107   -0.47956
 38 Re   -0.00504   -0.03335    0.00716
 39 O    -0.01817   -0.00868    0.03035
 40 O     0.02084   -0.00869    0.02843
 41 O     0.00225   -0.07101    0.07326
 42 O     0.00293   -0.01445   -0.00923
 43 Re    0.00126   -0.01001   -0.06643
 44 Re    0.00507    0.12590    0.00285
 45 O    -0.26004   -0.32722    0.28509
 46 O     0.26277   -0.33491    0.28734
 47 O    -0.00168    0.03064   -0.00508
 48 O    -0.00001   -0.03184    0.11649
 49 Re   -0.00001   -0.01654   -2.93360
 50 Re   -0.00000    0.02897    1.94155
 51 O     3.38091    0.04204   -0.45278
 52 O    -3.38088    0.04203   -0.45281
 53 O    -0.00022   -0.04648    3.49965
 54 O     0.00004   -0.06808   -3.00285
 55 Re   -0.00031    0.06236   -0.16843
 56 Re    0.00127    0.07044   -0.41589
 57 O     3.42541    0.09240   -0.14938
 58 O    -3.42519    0.09236   -0.14859
 59 O     0.00019   -0.08358    2.61013
 60 O    -0.00040    0.09178   -0.07561
 61 Re    0.00154    0.04211   -0.02773
 62 Re   -0.00377   -0.00192    0.01206
 63 O     0.00864   -0.01019    0.01227
 64 O    -0.00691   -0.00966    0.01162
 65 O    -0.00133    0.06993   -0.16054
 66 O     0.00228    0.01870   -0.02476
 67 Re    0.00460   -0.00603   -0.02604
 68 Re    0.00657    0.27423    0.35037
 69 O    -0.06721   -0.04095    0.03901
 70 O     0.05284   -0.02314    0.02891
 71 O     0.00061    0.00599    0.04671
 72 N     0.05754   -0.07630   -0.00318
 73 N    -0.02287    0.09897    0.05330
 74 O     0.01139    0.01676    0.01757

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.500870    3.480348   27.560803    ( 0.0000,  0.0000,  0.0000)
  73 N      3.490803    4.558043   27.772778    ( 0.0000,  0.0000,  0.0000)
  74 O      3.485895    4.216130   24.438356    ( 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  14:21:59  -2.55   +inf  -606.422481    3      1      
iter:   2  14:25:37  -3.34  -2.99  -606.448719    3      1      
iter:   3  14:29:11  -3.80  -2.73  -606.432818    3      1      
iter:   4  14:32:35  -4.16  -2.80  -606.415920    3      1      
iter:   5  14:35:58  -4.30  -3.05  -606.407482    3      1      
iter:   6  14:39:24  -4.22  -3.45  -606.404825    3      1      
iter:   7  14:43:02  -4.70  -3.73  -606.404567    2      1      
iter:   8  14:46:41  -4.88  -3.69  -606.404397    3      1      
iter:   9  14:50:19  -4.77  -3.60  -606.412285    2      1      
iter:  10  14:53:57  -4.99  -3.06  -606.403749    3      1      
iter:  11  14:57:35  -5.55  -3.93  -606.403497    3      1      
iter:  12  15:01:14  -5.73  -3.94  -606.403506    3      1      
iter:  13  15:04:53  -5.69  -4.00  -606.403282    3      1      
iter:  14  15:08:30  -6.12  -4.15  -606.403271    2      1      
iter:  15  15:12:08  -6.44  -4.32  -606.403393    2      1      
iter:  16  15:15:46  -6.42  -3.98  -606.403336    2      1      
iter:  17  15:19:25  -6.51  -3.94  -606.403224    2      1      
iter:  18  15:23:04  -6.69  -4.24  -606.403293    2      1      
iter:  19  15:26:43  -7.04  -4.52  -606.403269    2      1      
iter:  20  15:30:15  -7.30  -4.38  -606.403269    2      1      
iter:  21  15:33:27  -7.14  -4.71  -606.403288    2      1      
iter:  22  15:36:39  -7.04  -4.41  -606.403256    2      1      
iter:  23  15:39:52  -7.35  -4.52  -606.403250    2      1      
iter:  24  15:43:16  -7.59  -4.63  -606.403275    2      1      

Converged after 24 iterations.

Dipole moment: (-56.484978, -36.799400, -0.300936) |e|*Ang

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

Kinetic:       +572.493892
Potential:     -664.179429
External:        +0.000000
XC:            -540.534867
Entropy (-ST):   -1.678569
Local:          +26.656413
--------------------------
Free energy:   -607.242559
Extrapolated:  -606.403275

Fermi level: -5.44430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.48762    0.13481
  0   307     -5.47849    0.12992
  0   308     -5.47470    0.12787
  0   309     -5.44087    0.10921

  1   306     -5.65703    0.39713
  1   307     -5.61553    0.37651
  1   308     -5.56498    0.34211
  1   309     -5.53823    0.31954



Forces in eV/Ang:
  0 O    -0.00007    0.01076    0.07369
  1 Re    0.00018    0.12474   -2.93176
  2 Re    0.00005   -0.02647    1.93972
  3 O     3.38199    0.00175   -0.49060
  4 O    -3.38204    0.00173   -0.49062
  5 O    -0.00023   -0.10046    3.49226
  6 O     0.00007    0.10527   -3.00706
  7 Re   -0.00051   -0.04463   -0.25864
  8 Re    0.00061    0.27888   -1.12391
  9 O     3.44489   -0.06576   -0.16078
 10 O    -3.44448   -0.06558   -0.15969
 11 O     0.00039    0.22320    2.73736
 12 O    -0.00110    0.01358    0.21168
 13 Re    0.00352   -0.43176    0.19863
 14 Re   -0.00497   -0.00187    0.01886
 15 O    -0.03855    0.00443    0.02957
 16 O     0.04198    0.00424    0.02833
 17 O    -0.00102   -0.12899    0.92286
 18 O     0.00286    0.00081   -0.04547
 19 Re   -0.00162   -0.06017   -0.07422
 20 Re    0.00733   -0.21335   -2.59307
 21 O    -0.07470    0.27977    0.39382
 22 O     0.07619    0.28560    0.39435
 23 O    -0.00116   -0.01450    0.03378
 24 O     0.00002    0.01817    0.12512
 25 Re    0.00008   -0.07846   -2.98304
 26 Re   -0.00009   -0.00357    2.04644
 27 O     3.38663   -0.04302   -0.45148
 28 O    -3.38661   -0.04298   -0.45154
 29 O    -0.00011    0.07928    3.41856
 30 O     0.00014   -0.02825   -3.05201
 31 Re   -0.00040   -0.03651   -0.22302
 32 Re    0.00051   -0.23495   -1.09135
 33 O     3.57150   -0.03768   -0.26908
 34 O    -3.57118   -0.03784   -0.26830
 35 O     0.00056   -0.03415    2.89813
 36 O    -0.00041   -0.15644    0.21651
 37 Re    0.00298    0.55066   -0.48031
 38 Re   -0.00502   -0.03334    0.00691
 39 O    -0.01819   -0.00870    0.03017
 40 O     0.02084   -0.00867    0.02829
 41 O     0.00283   -0.07053    0.07289
 42 O     0.00276   -0.01442   -0.00990
 43 Re    0.00242   -0.00961   -0.06286
 44 Re    0.00262    0.12458   -0.00748
 45 O    -0.26066   -0.32530    0.28967
 46 O     0.26248   -0.33510    0.29023
 47 O    -0.00170    0.03088    0.00268
 48 O    -0.00002   -0.03184    0.11498
 49 Re   -0.00000   -0.01650   -2.93444
 50 Re    0.00000    0.02894    1.93997
 51 O     3.38116    0.04203   -0.45288
 52 O    -3.38112    0.04202   -0.45291
 53 O    -0.00023   -0.04655    3.49926
 54 O     0.00005   -0.06802   -3.00337
 55 Re   -0.00032    0.06235   -0.16885
 56 Re    0.00126    0.07041   -0.41607
 57 O     3.42526    0.09241   -0.14988
 58 O    -3.42504    0.09239   -0.14909
 59 O     0.00019   -0.08359    2.61019
 60 O    -0.00035    0.09186   -0.07563
 61 Re    0.00119    0.04206   -0.02763
 62 Re   -0.00375   -0.00186    0.01197
 63 O     0.00869   -0.01012    0.01202
 64 O    -0.00694   -0.00964    0.01143
 65 O    -0.00125    0.07040   -0.16065
 66 O     0.00222    0.01868   -0.02551
 67 Re    0.00566   -0.00647   -0.02210
 68 Re    0.00574    0.27338    0.35830
 69 O    -0.06694   -0.04098    0.04122
 70 O     0.05157   -0.02097    0.02908
 71 O     0.00050    0.00516    0.05421
 72 N    -0.02651   -0.85270   -0.09005
 73 N    -0.01510    0.84768    0.21088
 74 O     0.01142    0.00379    0.04131

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.494566    3.495324   27.561756    ( 0.0000,  0.0000,  0.0000)
  73 N      3.491548    4.577318   27.768891    ( 0.0000,  0.0000,  0.0000)
  74 O      3.489526    4.214360   24.439675    ( 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  15:51:44  -2.80   +inf  -606.507457    3      1      
iter:   2  15:55:23  -2.58  -2.51  -610.967820    3      1      
iter:   3  15:59:01  -2.96  -1.71  -606.446887    3      1      
iter:   4  16:02:39  -3.48  -2.72  -606.409885    3      1      
iter:   5  16:06:17  -4.08  -3.27  -606.407567    2      1      
iter:   6  16:09:55  -4.26  -3.74  -606.406716    3      1      
iter:   7  16:13:33  -4.61  -3.77  -606.406720    2      1      
iter:   8  16:17:12  -4.85  -3.88  -606.406673    2      1      
iter:   9  16:20:50  -5.42  -3.77  -606.406891    2      1      
iter:  10  16:24:28  -5.46  -3.62  -606.406295    2      1      
iter:  11  16:28:00  -5.71  -3.89  -606.406526    2      1      
iter:  12  16:31:24  -5.93  -3.95  -606.406241    2      1      
iter:  13  16:34:47  -5.78  -4.28  -606.406234    2      1      
iter:  14  16:38:11  -5.99  -4.31  -606.406282    2      1      
iter:  15  16:41:35  -6.49  -4.10  -606.406272    2      1      
iter:  16  16:45:03  -6.52  -4.15  -606.406234    2      1      
iter:  17  16:48:43  -6.64  -4.25  -606.406328    2      1      
iter:  18  16:52:22  -6.79  -4.32  -606.406238    2      1      
iter:  19  16:55:49  -6.96  -4.60  -606.406233    2      1      
iter:  20  16:59:14  -7.12  -4.60  -606.406243    2      1      
iter:  21  17:02:39  -7.35  -4.46  -606.406230    2      1      
iter:  22  17:06:05  -7.59  -4.58  -606.406219    2      1      

Converged after 22 iterations.

Dipole moment: (-56.485508, -36.799612, -0.306343) |e|*Ang

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

Kinetic:       +571.901217
Potential:     -663.712312
External:        +0.000000
XC:            -540.410008
Entropy (-ST):   -1.678797
Local:          +26.654282
--------------------------
Free energy:   -607.245618
Extrapolated:  -606.406219

Fermi level: -5.44951

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49257    0.13467
  0   307     -5.48390    0.13003
  0   308     -5.47961    0.12771
  0   309     -5.44642    0.10939

  1   306     -5.66202    0.39703
  1   307     -5.62053    0.37638
  1   308     -5.57040    0.34226
  1   309     -5.54342    0.31952



Forces in eV/Ang:
  0 O    -0.00009    0.01077    0.07499
  1 Re    0.00020    0.12458   -2.93082
  2 Re    0.00005   -0.02640    1.94249
  3 O     3.38154    0.00174   -0.48985
  4 O    -3.38160    0.00172   -0.48988
  5 O    -0.00023   -0.10058    3.49258
  6 O     0.00004    0.10516   -3.00709
  7 Re   -0.00050   -0.04466   -0.25915
  8 Re    0.00061    0.27859   -1.12345
  9 O     3.44482   -0.06584   -0.16063
 10 O    -3.44443   -0.06564   -0.15954
 11 O     0.00040    0.22328    2.73668
 12 O    -0.00110    0.01414    0.21090
 13 Re    0.00334   -0.43162    0.19770
 14 Re   -0.00501   -0.00200    0.01715
 15 O    -0.03853    0.00443    0.02906
 16 O     0.04201    0.00420    0.02783
 17 O    -0.00109   -0.13048    0.92105
 18 O     0.00302    0.00149   -0.04585
 19 Re   -0.00161   -0.06011   -0.07668
 20 Re    0.00941   -0.20950   -2.60448
 21 O    -0.07451    0.27986    0.38903
 22 O     0.07551    0.28553    0.39010
 23 O    -0.00094   -0.01583    0.02945
 24 O     0.00002    0.01816    0.12643
 25 Re    0.00007   -0.07844   -2.98222
 26 Re   -0.00009   -0.00360    2.04916
 27 O     3.38619   -0.04301   -0.45074
 28 O    -3.38616   -0.04297   -0.45080
 29 O    -0.00008    0.07934    3.41882
 30 O     0.00015   -0.02821   -3.05201
 31 Re   -0.00036   -0.03655   -0.22352
 32 Re    0.00039   -0.23469   -1.09107
 33 O     3.57146   -0.03767   -0.26901
 34 O    -3.57114   -0.03778   -0.26823
 35 O     0.00053   -0.03417    2.89720
 36 O    -0.00043   -0.15745    0.21590
 37 Re    0.00351    0.55114   -0.48159
 38 Re   -0.00507   -0.03324    0.00590
 39 O    -0.01810   -0.00865    0.02988
 40 O     0.02081   -0.00873    0.02788
 41 O     0.00086   -0.07127    0.07464
 42 O     0.00319   -0.01452   -0.00959
 43 Re   -0.00055   -0.00837   -0.06756
 44 Re    0.00607    0.12873    0.04251
 45 O    -0.25874   -0.32904    0.28262
 46 O     0.26329   -0.33273    0.28796
 47 O    -0.00112    0.03094   -0.00329
 48 O    -0.00000   -0.03185    0.11625
 49 Re   -0.00003   -0.01635   -2.93350
 50 Re   -0.00000    0.02893    1.94269
 51 O     3.38072    0.04204   -0.45213
 52 O    -3.38068    0.04203   -0.45215
 53 O    -0.00022   -0.04654    3.49976
 54 O     0.00004   -0.06799   -3.00345
 55 Re   -0.00029    0.06245   -0.16934
 56 Re    0.00128    0.07048   -0.41582
 57 O     3.42518    0.09247   -0.14976
 58 O    -3.42497    0.09240   -0.14896
 59 O     0.00020   -0.08367    2.60945
 60 O    -0.00047    0.09166   -0.07602
 61 Re    0.00211    0.04235   -0.02912
 62 Re   -0.00378   -0.00172    0.01073
 63 O     0.00864   -0.01017    0.01205
 64 O    -0.00693   -0.00954    0.01128
 65 O    -0.00145    0.06883   -0.16198
 66 O     0.00238    0.01761   -0.02591
 67 Re    0.00316   -0.00675   -0.02606
 68 Re    0.00785    0.27481    0.35322
 69 O    -0.06581   -0.03997    0.03545
 70 O     0.05335   -0.02624    0.02907
 71 O     0.00078    0.00618    0.05035
 72 N     0.05505   -0.28277   -0.00300
 73 N    -0.00815    0.35908    0.11074
 74 O     0.00255    0.01626   -0.02073

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
                                   
            O                      
                                   
                   O               
          ORe   O   Re O           
        O   O      Re              
         Re   O     O O            
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.496684    3.492856   27.560487    ( 0.0000,  0.0000,  0.0000)
  73 N      3.490737    4.574037   27.770546    ( 0.0000,  0.0000,  0.0000)
  74 O      3.489874    4.215723   24.439450    ( 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  17:15:29  -4.02   +inf  -606.443791    3      1      
iter:   2  17:19:07  -3.04  -2.74  -608.222878    3      1      
iter:   3  17:22:46  -3.33  -1.89  -606.409846    3      1      
iter:   4  17:26:24  -3.95  -3.17  -606.406909    3      1      
iter:   5  17:30:03  -4.54  -3.77  -606.406326    2      1      
iter:   6  17:33:37  -4.95  -4.29  -606.406204    2      1      
iter:   7  17:37:01  -5.24  -4.40  -606.406059    2      1      
iter:   8  17:40:24  -5.54  -4.64  -606.406058    2      1      
iter:   9  17:43:47  -6.02  -4.43  -606.406051    2      1      
iter:  10  17:47:16  -6.23  -4.26  -606.406056    2      1      
iter:  11  17:50:54  -6.47  -4.69  -606.406017    2      1      
iter:  12  17:54:34  -6.68  -4.60  -606.406056    2      1      
iter:  13  17:58:13  -6.88  -4.67  -606.406032    2      1      
iter:  14  18:01:51  -7.04  -4.96  -606.406020    2      1      
iter:  15  18:05:27  -7.44  -5.08  -606.406021    2      1      

Converged after 15 iterations.

Dipole moment: (-56.485463, -36.799644, -0.304223) |e|*Ang

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

Kinetic:       +571.950675
Potential:     -663.750958
External:        +0.000000
XC:            -540.420826
Entropy (-ST):   -1.678751
Local:          +26.654463
--------------------------
Free energy:   -607.245396
Extrapolated:  -606.406021

Fermi level: -5.44767

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.49069    0.13465
  0   307     -5.48225    0.13013
  0   308     -5.47773    0.12769
  0   309     -5.44476    0.10950

  1   306     -5.65991    0.39692
  1   307     -5.61857    0.37632
  1   308     -5.56868    0.34236
  1   309     -5.54160    0.31954


