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

User:   hao@node246.cluster
Date:   Tue Jun  1 16:35:13 2021
Arch:   x86_64
Pid:    21605
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: 108.98 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               
          O         Re             
           Re   O      O           
        O   O      Re              
         Re   O     O O            
       Re O      ReO               
            Oe O   RO   O          
        O Re     O  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    Re O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.439131    2.471105   27.050822    ( 0.0000,  0.0000,  0.0000)
  73 N      3.408586    3.406129   27.640171    ( 0.0000,  0.0000,  0.0000)
  74 O      3.476312    4.234928   24.437726    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:40:04  +0.87   +inf  -671.406891    3      1      
iter:   2  16:43:56  -0.05  -0.98  -650.451218    36     1      
iter:   3  16:47:49  +0.32  -1.03  -691.012367    34     1      
iter:   4  16:51:40  -0.09  -1.11  -645.026084    3      1      
iter:   5  16:55:33  -0.73  -1.16  -610.659469    35     1      
iter:   6  16:59:24  -1.41  -1.38  -606.017340    35     1      
iter:   7  17:03:14  -1.60  -1.44  -606.238535    3      1      
iter:   8  17:07:05  -1.41  -1.46  -606.751083    34     1      
iter:   9  17:10:57  -1.43  -1.52  -606.633904    3      1      
iter:  10  17:14:49  -1.59  -1.63  -608.982741    3      1      
iter:  11  17:18:40  -1.85  -1.60  -606.585631    4      1      
iter:  12  17:22:31  -1.77  -1.87  -606.972258    3      1      
iter:  13  17:26:23  -1.93  -2.00  -606.574889    3      1      
iter:  14  17:30:14  -2.17  -2.26  -606.492171    3      1      
iter:  15  17:34:06  -2.43  -2.35  -606.471545    3      1      
iter:  16  17:37:57  -2.46  -2.40  -606.410613    3      1      
iter:  17  17:41:49  -2.62  -2.63  -606.405222    2      1      
iter:  18  17:45:41  -2.86  -2.70  -606.406499    3      1      
iter:  19  17:49:31  -3.10  -2.73  -606.399592    3      1      
iter:  20  17:53:23  -3.32  -2.79  -606.399406    3      1      
iter:  21  17:57:15  -3.38  -2.86  -606.405646    3      1      
iter:  22  18:01:05  -3.51  -2.80  -606.401398    3      1      
iter:  23  18:04:58  -3.53  -2.93  -606.402819    2      1      
iter:  24  18:08:50  -3.60  -3.04  -606.408488    2      1      
iter:  25  18:12:42  -3.76  -3.01  -606.405772    2      1      
iter:  26  18:16:35  -3.82  -3.12  -606.406971    2      1      
iter:  27  18:20:28  -3.96  -3.24  -606.408035    3      1      
iter:  28  18:24:19  -3.95  -3.20  -606.407764    2      1      
iter:  29  18:28:12  -4.02  -3.43  -606.407653    2      1      
iter:  30  18:32:04  -4.16  -3.58  -606.407941    2      1      
iter:  31  18:35:55  -4.36  -3.59  -606.407948    2      1      
iter:  32  18:39:39  -4.50  -3.52  -606.407751    2      1      
iter:  33  18:43:16  -4.64  -3.75  -606.407721    2      1      
iter:  34  18:46:49  -4.83  -3.65  -606.407556    2      1      
iter:  35  18:50:25  -4.98  -3.89  -606.407546    2      1      
iter:  36  18:54:00  -5.09  -3.91  -606.407555    2      1      
iter:  37  18:57:35  -5.25  -3.92  -606.407517    2      1      
iter:  38  19:01:27  -5.47  -3.86  -606.407572    2      1      
iter:  39  19:05:18  -5.66  -3.95  -606.407548    2      1      
iter:  40  19:09:10  -5.85  -3.91  -606.407553    2      1      
iter:  41  19:13:02  -6.00  -4.00  -606.407543    2      1      
iter:  42  19:16:53  -6.11  -4.05  -606.407537    2      1      
iter:  43  19:20:45  -6.34  -4.09  -606.407525    2      1      
iter:  44  19:24:39  -6.55  -4.11  -606.407603    2      1      
iter:  45  19:28:32  -6.58  -4.11  -606.407552    2      1      
iter:  46  19:32:23  -6.73  -4.06  -606.407536    2      1      
iter:  47  19:36:15  -6.99  -4.28  -606.407534    2      1      
iter:  48  19:40:06  -7.31  -4.46  -606.407531    2      1      
iter:  49  19:43:38  -7.37  -4.50  -606.407531    2      1      
iter:  50  19:47:09  -7.22  -4.58  -606.407575    2      1      
iter:  51  19:50:38  -7.49  -4.64  -606.407543    2      1      

Converged after 51 iterations.

Dipole moment: (-56.483926, -36.795942, -0.279162) |e|*Ang

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

Kinetic:       +570.993489
Potential:     -662.926705
External:        +0.000000
XC:            -540.290073
Entropy (-ST):   -1.677962
Local:          +26.654727
--------------------------
Free energy:   -607.246524
Extrapolated:  -606.407543

Fermi level: -5.42429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.46743    0.13471
  0   307     -5.45895    0.13017
  0   308     -5.45435    0.12769
  0   309     -5.42163    0.10963

  1   306     -5.63657    0.39693
  1   307     -5.59522    0.37633
  1   308     -5.54523    0.34230
  1   309     -5.51817    0.31949



Forces in eV/Ang:
  0 O    -0.00003    0.01070    0.07675
  1 Re    0.00014    0.12386   -2.93105
  2 Re    0.00005   -0.02657    1.94080
  3 O     3.37863    0.00178   -0.48887
  4 O    -3.37867    0.00176   -0.48891
  5 O    -0.00022   -0.10095    3.48857
  6 O     0.00012    0.10524   -3.01237
  7 Re   -0.00053   -0.04459   -0.26123
  8 Re    0.00061    0.27909   -1.12495
  9 O     3.44289   -0.06603   -0.16132
 10 O    -3.44244   -0.06586   -0.16019
 11 O     0.00038    0.22353    2.73560
 12 O    -0.00109    0.01627    0.20871
 13 Re    0.00391   -0.43507    0.19413
 14 Re   -0.00482   -0.00245    0.01670
 15 O    -0.03613    0.00417    0.02856
 16 O     0.03943    0.00405    0.02726
 17 O    -0.00090   -0.12686    0.93120
 18 O     0.00255    0.00105   -0.04922
 19 Re   -0.00158   -0.05822   -0.07623
 20 Re    0.00161   -0.20953   -2.60107
 21 O    -0.07336    0.27931    0.39278
 22 O     0.07631    0.28563    0.39159
 23 O    -0.00197   -0.01470    0.03959
 24 O     0.00000    0.01810    0.12753
 25 Re    0.00012   -0.07709   -2.98254
 26 Re   -0.00009   -0.00345    2.04738
 27 O     3.38322   -0.04316   -0.44974
 28 O    -3.38323   -0.04312   -0.44983
 29 O    -0.00018    0.07910    3.41587
 30 O     0.00012   -0.02824   -3.05692
 31 Re   -0.00049   -0.03668   -0.22527
 32 Re    0.00082   -0.23453   -1.09303
 33 O     3.57031   -0.03763   -0.26935
 34 O    -3.56999   -0.03790   -0.26855
 35 O     0.00062   -0.03398    2.89519
 36 O    -0.00037   -0.15649    0.21210
 37 Re    0.00157    0.54305   -0.48576
 38 Re   -0.00482   -0.03334    0.00457
 39 O    -0.01773   -0.00889    0.02850
 40 O     0.02024   -0.00856    0.02692
 41 O     0.00596   -0.06187    0.08254
 42 O     0.00150   -0.01276   -0.00919
 43 Re    0.00994   -0.00987   -0.07946
 44 Re   -0.01051    0.13290    0.02200
 45 O    -0.26672   -0.30676    0.30733
 46 O     0.26239   -0.33225    0.29400
 47 O    -0.00311    0.03227    0.00106
 48 O    -0.00005   -0.03183    0.11761
 49 Re    0.00007   -0.01704   -2.93365
 50 Re    0.00001    0.02891    1.94098
 51 O     3.37770    0.04216   -0.45110
 52 O    -3.37767    0.04213   -0.45113
 53 O    -0.00025   -0.04580    3.49554
 54 O     0.00007   -0.06788   -3.00835
 55 Re   -0.00040    0.06245   -0.17099
 56 Re    0.00119    0.06978   -0.41728
 57 O     3.42373    0.09261   -0.15060
 58 O    -3.42350    0.09274   -0.14982
 59 O     0.00019   -0.08416    2.60912
 60 O    -0.00001    0.09150   -0.07598
 61 Re   -0.00127    0.04317   -0.02265
 62 Re   -0.00360   -0.00087    0.00970
 63 O     0.00937   -0.00945    0.01022
 64 O    -0.00750   -0.00937    0.01008
 65 O    -0.00077    0.07259   -0.16373
 66 O     0.00185    0.01680   -0.02867
 67 Re    0.01226   -0.00850   -0.02521
 68 Re    0.00005    0.26007    0.34535
 69 O    -0.06321   -0.03656    0.02850
 70 O     0.04052    0.00005   -0.00099
 71 O    -0.00038    0.00430    0.05253
 72 N     0.01348    0.06010    0.15422
 73 N     0.04623   -0.18655   -0.02757
 74 O     0.02468   -0.01364   -0.02618

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.439386    2.472926   27.053446    ( 0.0000,  0.0000,  0.0000)
  73 N      3.409321    3.404543   27.639924    ( 0.0000,  0.0000,  0.0000)
  74 O      3.476673    4.234732   24.437352    ( 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  20:25:43  -3.56   +inf  -606.814200    4      1      
iter:   2  20:29:19  -2.00  -2.22  -623.885443    3      1      
iter:   3  20:33:05  -2.42  -1.44  -606.479285    2      1      
iter:   4  20:36:57  -2.96  -2.58  -606.423991    3      1      
iter:   5  20:40:48  -3.45  -2.88  -606.411973    3      1      
iter:   6  20:44:39  -3.84  -3.37  -606.409567    3      1      
iter:   7  20:48:30  -4.15  -3.67  -606.408759    3      1      
iter:   8  20:52:23  -4.43  -3.77  -606.408156    3      1      
iter:   9  20:56:16  -4.63  -3.84  -606.408219    2      1      
iter:  10  21:00:06  -5.08  -3.68  -606.407796    3      1      
iter:  11  21:04:00  -5.17  -3.69  -606.407607    2      1      
iter:  12  21:07:52  -5.48  -3.80  -606.407144    2      1      
iter:  13  21:11:44  -5.71  -4.12  -606.407162    2      1      
iter:  14  21:15:30  -5.87  -4.06  -606.407081    2      1      
iter:  15  21:19:09  -5.92  -4.20  -606.407063    2      1      
iter:  16  21:22:48  -6.31  -4.16  -606.407054    2      1      
iter:  17  21:26:29  -6.42  -4.21  -606.407061    2      1      
iter:  18  21:30:09  -6.58  -4.44  -606.407009    2      1      
iter:  19  21:33:47  -6.81  -4.43  -606.407062    2      1      
iter:  20  21:37:19  -6.74  -4.66  -606.407075    2      1      
iter:  21  21:40:46  -6.93  -4.60  -606.407077    2      1      
iter:  22  21:43:56  -7.14  -4.59  -606.407075    2      1      
iter:  23  21:47:07  -7.20  -4.41  -606.407072    2      1      
iter:  24  21:50:31  -7.55  -4.86  -606.407054    2      1      

Converged after 24 iterations.

Dipole moment: (-56.483896, -36.795708, -0.281083) |e|*Ang

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

Kinetic:       +571.943476
Potential:     -663.712141
External:        +0.000000
XC:            -540.452988
Entropy (-ST):   -1.677865
Local:          +26.653532
--------------------------
Free energy:   -607.245986
Extrapolated:  -606.407054

Fermi level: -5.42567

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.46900    0.13481
  0   307     -5.46001    0.13000
  0   308     -5.45596    0.12781
  0   309     -5.42261    0.10941

  1   306     -5.63835    0.39710
  1   307     -5.59686    0.37648
  1   308     -5.54633    0.34208
  1   309     -5.51952    0.31946



Forces in eV/Ang:
  0 O    -0.00003    0.01062    0.07422
  1 Re    0.00014    0.12415   -2.93114
  2 Re    0.00005   -0.02646    1.93801
  3 O     3.38178    0.00178   -0.49094
  4 O    -3.38183    0.00175   -0.49097
  5 O    -0.00022   -0.10102    3.49216
  6 O     0.00012    0.10528   -3.00709
  7 Re   -0.00053   -0.04457   -0.25888
  8 Re    0.00062    0.27920   -1.12378
  9 O     3.44448   -0.06577   -0.16033
 10 O    -3.44403   -0.06560   -0.15920
 11 O     0.00038    0.22313    2.73685
 12 O    -0.00109    0.01693    0.21223
 13 Re    0.00389   -0.43365    0.19494
 14 Re   -0.00483   -0.00174    0.01836
 15 O    -0.03796    0.00417    0.02862
 16 O     0.04127    0.00405    0.02732
 17 O    -0.00091   -0.12618    0.93344
 18 O     0.00257    0.00061   -0.04791
 19 Re   -0.00158   -0.06066   -0.07405
 20 Re    0.00185   -0.21133   -2.59061
 21 O    -0.07530    0.27861    0.39573
 22 O     0.07819    0.28492    0.39457
 23 O    -0.00196   -0.01403    0.03978
 24 O     0.00000    0.01806    0.12485
 25 Re    0.00012   -0.07701   -2.98240
 26 Re   -0.00009   -0.00349    2.04462
 27 O     3.38643   -0.04305   -0.45183
 28 O    -3.38643   -0.04301   -0.45192
 29 O    -0.00018    0.07920    3.41981
 30 O     0.00012   -0.02823   -3.05181
 31 Re   -0.00048   -0.03658   -0.22319
 32 Re    0.00081   -0.23468   -1.09203
 33 O     3.57183   -0.03757   -0.26877
 34 O    -3.57151   -0.03784   -0.26797
 35 O     0.00061   -0.03401    2.89754
 36 O    -0.00037   -0.15650    0.21576
 37 Re    0.00161    0.54326   -0.48394
 38 Re   -0.00483   -0.03348    0.00608
 39 O    -0.01894   -0.00864    0.02959
 40 O     0.02146   -0.00832    0.02799
 41 O     0.00580   -0.06216    0.07795
 42 O     0.00154   -0.01330   -0.00968
 43 Re    0.00964   -0.01049   -0.07464
 44 Re   -0.00993    0.13008    0.00903
 45 O    -0.26625   -0.30594    0.31042
 46 O     0.26217   -0.33087    0.29756
 47 O    -0.00310    0.03049    0.00431
 48 O    -0.00005   -0.03172    0.11524
 49 Re    0.00007   -0.01742   -2.93368
 50 Re    0.00001    0.02883    1.93816
 51 O     3.38091    0.04205   -0.45322
 52 O    -3.38088    0.04202   -0.45324
 53 O    -0.00025   -0.04580    3.49942
 54 O     0.00007   -0.06785   -3.00322
 55 Re   -0.00040    0.06234   -0.16881
 56 Re    0.00119    0.06981   -0.41612
 57 O     3.42532    0.09233   -0.14959
 58 O    -3.42508    0.09245   -0.14881
 59 O     0.00019   -0.08383    2.60974
 60 O    -0.00002    0.09175   -0.07494
 61 Re   -0.00118    0.04182   -0.02159
 62 Re   -0.00360   -0.00153    0.01067
 63 O     0.00850   -0.00978    0.01070
 64 O    -0.00664   -0.00968    0.01053
 65 O    -0.00080    0.07334   -0.16253
 66 O     0.00187    0.01831   -0.02591
 67 Re    0.01200   -0.00536   -0.02237
 68 Re    0.00026    0.25883    0.35130
 69 O    -0.06082   -0.03635    0.03172
 70 O     0.03842   -0.00034    0.00283
 71 O    -0.00036    0.00557    0.05184
 72 N     0.03511   -0.47656   -0.18557
 73 N     0.01931    0.36194    0.30679
 74 O     0.02459   -0.01272   -0.00568

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.439675    2.471657   27.053685    ( 0.0000,  0.0000,  0.0000)
  73 N      3.409719    3.406110   27.641374    ( 0.0000,  0.0000,  0.0000)
  74 O      3.476931    4.234596   24.437184    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:00:02  -4.27   +inf  -606.421042    3      1      
iter:   2  22:03:53  -3.52  -2.98  -606.993371    3      1      
iter:   3  22:07:46  -3.79  -2.14  -606.414079    3      1      
iter:   4  22:11:38  -4.33  -3.14  -606.408599    3      1      
iter:   5  22:15:30  -5.02  -3.89  -606.408473    2      1      
iter:   6  22:19:24  -5.21  -3.92  -606.408250    2      1      
iter:   7  22:23:16  -5.48  -4.07  -606.408250    2      1      
iter:   8  22:27:00  -5.61  -4.05  -606.408066    3      1      
iter:   9  22:30:39  -5.57  -4.30  -606.408269    2      1      
iter:  10  22:34:18  -5.86  -3.79  -606.408009    2      1      
iter:  11  22:37:52  -6.28  -4.52  -606.407967    2      1      
iter:  12  22:41:24  -6.87  -4.41  -606.408006    2      1      
iter:  13  22:44:56  -6.89  -4.44  -606.407971    2      1      
iter:  14  22:48:27  -6.80  -4.70  -606.407956    2      1      
iter:  15  22:51:59  -7.04  -4.89  -606.407958    2      1      
iter:  16  22:55:31  -7.34  -4.88  -606.407953    2      1      
iter:  17  22:59:03  -7.41  -4.98  -606.407946    2      1      

Converged after 17 iterations.

Dipole moment: (-56.483944, -36.796680, -0.276349) |e|*Ang

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

Kinetic:       +571.531603
Potential:     -663.394333
External:        +0.000000
XC:            -540.358511
Entropy (-ST):   -1.677900
Local:          +26.652246
--------------------------
Free energy:   -607.246896
Extrapolated:  -606.407946

Fermi level: -5.42107

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.46450    0.13487
  0   307     -5.45529    0.12994
  0   308     -5.45147    0.12787
  0   309     -5.41781    0.10930

  1   306     -5.63384    0.39714
  1   307     -5.59238    0.37655
  1   308     -5.54161    0.34200
  1   309     -5.51489    0.31944



Forces in eV/Ang:
  0 O    -0.00004    0.01064    0.07400
  1 Re    0.00014    0.12430   -2.92975
  2 Re    0.00005   -0.02651    1.94240
  3 O     3.38181    0.00178   -0.48940
  4 O    -3.38186    0.00176   -0.48943
  5 O    -0.00022   -0.10105    3.49299
  6 O     0.00011    0.10540   -3.00601
  7 Re   -0.00053   -0.04463   -0.25851
  8 Re    0.00062    0.27933   -1.12371
  9 O     3.44478   -0.06575   -0.16037
 10 O    -3.44433   -0.06559   -0.15924
 11 O     0.00039    0.22314    2.73736
 12 O    -0.00109    0.01693    0.21295
 13 Re    0.00388   -0.43342    0.19608
 14 Re   -0.00483   -0.00158    0.01923
 15 O    -0.03802    0.00423    0.02926
 16 O     0.04133    0.00411    0.02796
 17 O    -0.00091   -0.12644    0.93581
 18 O     0.00258    0.00054   -0.04680
 19 Re   -0.00158   -0.06034   -0.07779
 20 Re    0.00197   -0.21155   -2.59602
 21 O    -0.07535    0.27960    0.39150
 22 O     0.07821    0.28588    0.39037
 23 O    -0.00193   -0.01390    0.03871
 24 O     0.00000    0.01807    0.12466
 25 Re    0.00011   -0.07705   -2.98094
 26 Re   -0.00009   -0.00348    2.04895
 27 O     3.38646   -0.04305   -0.45028
 28 O    -3.38646   -0.04301   -0.45037
 29 O    -0.00018    0.07919    3.42061
 30 O     0.00012   -0.02826   -3.05074
 31 Re   -0.00048   -0.03655   -0.22280
 32 Re    0.00080   -0.23488   -1.09192
 33 O     3.57208   -0.03756   -0.26882
 34 O    -3.57176   -0.03782   -0.26801
 35 O     0.00061   -0.03404    2.89801
 36 O    -0.00037   -0.15631    0.21620
 37 Re    0.00165    0.54309   -0.48324
 38 Re   -0.00483   -0.03353    0.00643
 39 O    -0.01882   -0.00869    0.03013
 40 O     0.02134   -0.00838    0.02853
 41 O     0.00573   -0.06225    0.07751
 42 O     0.00157   -0.01340   -0.00910
 43 Re    0.00944   -0.01166   -0.07555
 44 Re   -0.00962    0.12969   -0.00256
 45 O    -0.26619   -0.30681    0.30609
 46 O     0.26229   -0.33130    0.29362
 47 O    -0.00304    0.03065    0.00283
 48 O    -0.00005   -0.03174    0.11506
 49 Re    0.00007   -0.01754   -2.93231
 50 Re    0.00001    0.02887    1.94255
 51 O     3.38094    0.04205   -0.45168
 52 O    -3.38090    0.04202   -0.45171
 53 O    -0.00025   -0.04576    3.50001
 54 O     0.00007   -0.06793   -3.00209
 55 Re   -0.00040    0.06234   -0.16839
 56 Re    0.00120    0.06986   -0.41619
 57 O     3.42564    0.09230   -0.14961
 58 O    -3.42541    0.09242   -0.14883
 59 O     0.00019   -0.08382    2.61026
 60 O    -0.00003    0.09166   -0.07463
 61 Re   -0.00111    0.04194   -0.02111
 62 Re   -0.00361   -0.00174    0.01125
 63 O     0.00850   -0.00979    0.01125
 64 O    -0.00664   -0.00968    0.01108
 65 O    -0.00082    0.07419   -0.16025
 66 O     0.00187    0.01865   -0.02514
 67 Re    0.01182   -0.00537   -0.02382
 68 Re    0.00041    0.25883    0.34454
 69 O    -0.06116   -0.03637    0.02948
 70 O     0.03896   -0.00081    0.00109
 71 O    -0.00033    0.00517    0.05071
 72 N     0.02147   -0.10663    0.04537
 73 N     0.02604   -0.02133    0.06654
 74 O     0.02454   -0.01336    0.00757

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.440342    2.471458   27.056260    ( 0.0000,  0.0000,  0.0000)
  73 N      3.410721    3.407015   27.643101    ( 0.0000,  0.0000,  0.0000)
  74 O      3.477613    4.234229   24.437110    ( 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  23:17:43  -4.36   +inf  -606.447894    3      1      
iter:   2  23:21:35  -2.97  -2.72  -608.516350    3      1      
iter:   3  23:25:29  -3.28  -1.87  -606.409998    3      1      
iter:   4  23:29:22  -4.01  -3.54  -606.408530    3      1      
iter:   5  23:33:15  -4.52  -3.79  -606.408515    2      1      
iter:   6  23:37:06  -4.87  -4.17  -606.408329    2      1      
iter:   7  23:40:58  -5.16  -4.44  -606.408258    2      1      
iter:   8  23:44:50  -5.46  -4.68  -606.408217    2      1      
iter:   9  23:48:29  -5.89  -4.73  -606.408218    2      1      
iter:  10  23:52:07  -6.07  -4.30  -606.408188    2      1      
iter:  11  23:55:46  -6.37  -4.70  -606.408213    2      1      
iter:  12  23:59:26  -6.58  -4.72  -606.408184    2      1      
iter:  13  00:03:03  -6.77  -4.91  -606.408181    2      1      
iter:  14  00:06:38  -7.01  -5.03  -606.408183    2      1      
iter:  15  00:10:11  -7.26  -5.14  -606.408180    2      1      
iter:  16  00:13:44  -7.35  -4.91  -606.408180    2      1      
iter:  17  00:16:59  -7.63  -4.79  -606.408191    2      1      

Converged after 17 iterations.

Dipole moment: (-56.483987, -36.796028, -0.278694) |e|*Ang

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

Kinetic:       +571.452886
Potential:     -663.331003
External:        +0.000000
XC:            -540.343978
Entropy (-ST):   -1.677856
Local:          +26.652832
--------------------------
Free energy:   -607.247119
Extrapolated:  -606.408191

Fermi level: -5.42339

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.46680    0.13486
  0   307     -5.45774    0.13001
  0   308     -5.45377    0.12786
  0   309     -5.42029    0.10939

  1   306     -5.63602    0.39708
  1   307     -5.59457    0.37647
  1   308     -5.54404    0.34208
  1   309     -5.51724    0.31947



Forces in eV/Ang:
  0 O    -0.00004    0.01067    0.07458
  1 Re    0.00015    0.12424   -2.93087
  2 Re    0.00005   -0.02651    1.94077
  3 O     3.38172    0.00178   -0.49005
  4 O    -3.38177    0.00176   -0.49008
  5 O    -0.00022   -0.10108    3.49183
  6 O     0.00011    0.10543   -3.00712
  7 Re   -0.00053   -0.04466   -0.25883
  8 Re    0.00062    0.27925   -1.12472
  9 O     3.44472   -0.06576   -0.16040
 10 O    -3.44428   -0.06559   -0.15927
 11 O     0.00039    0.22310    2.73734
 12 O    -0.00109    0.01675    0.21281
 13 Re    0.00385   -0.43363    0.19615
 14 Re   -0.00485   -0.00191    0.01936
 15 O    -0.03804    0.00422    0.02947
 16 O     0.04136    0.00409    0.02817
 17 O    -0.00089   -0.12648    0.93501
 18 O     0.00259    0.00030   -0.04709
 19 Re   -0.00156   -0.06038   -0.07684
 20 Re    0.00229   -0.21155   -2.59494
 21 O    -0.07538    0.27931    0.39283
 22 O     0.07813    0.28555    0.39187
 23 O    -0.00179   -0.01401    0.03883
 24 O     0.00000    0.01804    0.12524
 25 Re    0.00011   -0.07706   -2.98206
 26 Re   -0.00009   -0.00348    2.04730
 27 O     3.38637   -0.04305   -0.45091
 28 O    -3.38637   -0.04301   -0.45100
 29 O    -0.00017    0.07918    3.41946
 30 O     0.00012   -0.02826   -3.05180
 31 Re   -0.00047   -0.03657   -0.22319
 32 Re    0.00078   -0.23480   -1.09285
 33 O     3.57199   -0.03756   -0.26883
 34 O    -3.57167   -0.03781   -0.26803
 35 O     0.00061   -0.03406    2.89802
 36 O    -0.00037   -0.15636    0.21614
 37 Re    0.00176    0.54345   -0.48320
 38 Re   -0.00485   -0.03348    0.00650
 39 O    -0.01888   -0.00862    0.03061
 40 O     0.02141   -0.00833    0.02899
 41 O     0.00550   -0.06238    0.07711
 42 O     0.00166   -0.01336   -0.00918
 43 Re    0.00901   -0.01128   -0.07559
 44 Re   -0.00949    0.12946   -0.00582
 45 O    -0.26605   -0.30747    0.30674
 46 O     0.26260   -0.33069    0.29556
 47 O    -0.00268    0.03059    0.00297
 48 O    -0.00004   -0.03175    0.11563
 49 Re    0.00006   -0.01747   -2.93341
 50 Re    0.00001    0.02887    1.94089
 51 O     3.38085    0.04205   -0.45232
 52 O    -3.38081    0.04202   -0.45235
 53 O    -0.00025   -0.04572    3.49885
 54 O     0.00007   -0.06798   -3.00319
 55 Re   -0.00039    0.06239   -0.16873
 56 Re    0.00120    0.06982   -0.41710
 57 O     3.42559    0.09230   -0.14964
 58 O    -3.42535    0.09241   -0.14886
 59 O     0.00019   -0.08377    2.61030
 60 O    -0.00006    0.09173   -0.07473
 61 Re   -0.00093    0.04187   -0.02106
 62 Re   -0.00362   -0.00141    0.01146
 63 O     0.00844   -0.00986    0.01166
 64 O    -0.00660   -0.00972    0.01145
 65 O    -0.00083    0.07370   -0.16130
 66 O     0.00189    0.01866   -0.02523
 67 Re    0.01146   -0.00542   -0.02367
 68 Re    0.00081    0.25946    0.34705
 69 O    -0.06092   -0.03593    0.02998
 70 O     0.03929   -0.00171    0.00312
 71 O    -0.00021    0.00536    0.05094
 72 N     0.01571   -0.03999    0.05121
 73 N     0.00799   -0.08085    0.00692
 74 O     0.02337   -0.01373    0.01090

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.443462    2.470632   27.067835    ( 0.0000,  0.0000,  0.0000)
  73 N      3.415072    3.411600   27.650963    ( 0.0000,  0.0000,  0.0000)
  74 O      3.480849    4.232466   24.436843    ( 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  00:43:15  -3.23   +inf  -606.421568    3      1      
iter:   2  00:47:06  -3.44  -2.96  -606.924314    3      1      
iter:   3  00:51:00  -3.72  -2.16  -606.423411    3      1      
iter:   4  00:54:50  -4.19  -2.93  -606.408272    3      1      
iter:   5  00:58:40  -4.75  -3.93  -606.407905    2      1      
iter:   6  01:02:32  -4.89  -3.87  -606.407575    3      1      
iter:   7  01:06:19  -5.23  -4.17  -606.407655    2      1      
iter:   8  01:09:57  -5.40  -3.99  -606.407712    2      1      
iter:   9  01:13:36  -5.82  -3.80  -606.407691    2      1      
iter:  10  01:17:15  -5.98  -3.91  -606.407450    2      1      
iter:  11  01:20:55  -6.16  -4.23  -606.407504    2      1      
iter:  12  01:24:35  -6.36  -4.32  -606.407432    2      1      
iter:  13  01:28:14  -6.58  -4.53  -606.407448    2      1      
iter:  14  01:31:53  -6.62  -4.58  -606.407468    2      1      
iter:  15  01:35:26  -6.91  -4.36  -606.407513    2      1      
iter:  16  01:38:56  -7.00  -4.18  -606.407450    2      1      
iter:  17  01:42:26  -7.32  -4.72  -606.407482    2      1      
iter:  18  01:45:57  -7.43  -4.64  -606.407445    2      1      

Converged after 18 iterations.

Dipole moment: (-56.484247, -36.795687, -0.278340) |e|*Ang

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

Kinetic:       +571.101067
Potential:     -663.058901
External:        +0.000000
XC:            -540.264453
Entropy (-ST):   -1.677870
Local:          +26.653777
--------------------------
Free energy:   -607.246380
Extrapolated:  -606.407445

Fermi level: -5.42334

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.46657    0.13476
  0   307     -5.45787    0.13010
  0   308     -5.45352    0.12775
  0   309     -5.42047    0.10951

  1   306     -5.63580    0.39701
  1   307     -5.59443    0.37642
  1   308     -5.54413    0.34218
  1   309     -5.51719    0.31946



Forces in eV/Ang:
  0 O    -0.00006    0.01066    0.07441
  1 Re    0.00016    0.12420   -2.93059
  2 Re    0.00005   -0.02647    1.94026
  3 O     3.38126    0.00178   -0.49000
  4 O    -3.38131    0.00175   -0.49003
  5 O    -0.00023   -0.10095    3.49253
  6 O     0.00009    0.10525   -3.00809
  7 Re   -0.00052   -0.04462   -0.25951
  8 Re    0.00061    0.27904   -1.12449
  9 O     3.44480   -0.06579   -0.16070
 10 O    -3.44438   -0.06562   -0.15958
 11 O     0.00039    0.22321    2.73673
 12 O    -0.00110    0.01681    0.21217
 13 Re    0.00369   -0.43350    0.19545
 14 Re   -0.00487   -0.00194    0.01807
 15 O    -0.03804    0.00430    0.02897
 16 O     0.04141    0.00414    0.02768
 17 O    -0.00098   -0.12699    0.93349
 18 O     0.00272    0.00089   -0.04753
 19 Re   -0.00161   -0.06010   -0.07643
 20 Re    0.00420   -0.21227   -2.59622
 21 O    -0.07537    0.27932    0.39134
 22 O     0.07767    0.28538    0.39078
 23 O    -0.00166   -0.01410    0.03927
 24 O     0.00001    0.01808    0.12512
 25 Re    0.00010   -0.07717   -2.98187
 26 Re   -0.00009   -0.00350    2.04686
 27 O     3.38592   -0.04304   -0.45088
 28 O    -3.38591   -0.04300   -0.45096
 29 O    -0.00015    0.07918    3.41998
 30 O     0.00013   -0.02823   -3.05280
 31 Re   -0.00044   -0.03658   -0.22379
 32 Re    0.00067   -0.23466   -1.09257
 33 O     3.57207   -0.03757   -0.26914
 34 O    -3.57175   -0.03779   -0.26835
 35 O     0.00059   -0.03405    2.89717
 36 O    -0.00039   -0.15675    0.21559
 37 Re    0.00223    0.54409   -0.48425
 38 Re   -0.00490   -0.03350    0.00558
 39 O    -0.01866   -0.00864    0.03006
 40 O     0.02124   -0.00845    0.02833
 41 O     0.00405   -0.06288    0.07644
 42 O     0.00204   -0.01345   -0.00882
 43 Re    0.00635   -0.01038   -0.07639
 44 Re   -0.00612    0.12801   -0.02661
 45 O    -0.26447   -0.31158    0.30217
 46 O     0.26330   -0.32949    0.29527
 47 O    -0.00228    0.03075    0.00303
 48 O    -0.00003   -0.03176    0.11546
 49 Re    0.00003   -0.01732   -2.93317
 50 Re    0.00000    0.02886    1.94040
 51 O     3.38039    0.04204   -0.45227
 52 O    -3.38036    0.04202   -0.45230
 53 O    -0.00024   -0.04586    3.49975
 54 O     0.00006   -0.06786   -3.00416
 55 Re   -0.00036    0.06239   -0.16936
 56 Re    0.00122    0.06991   -0.41680
 57 O     3.42566    0.09235   -0.14996
 58 O    -3.42543    0.09241   -0.14917
 59 O     0.00019   -0.08389    2.60953
 60 O    -0.00017    0.09165   -0.07505
 61 Re   -0.00011    0.04202   -0.02268
 62 Re   -0.00365   -0.00131    0.01046
 63 O     0.00850   -0.00993    0.01130
 64 O    -0.00669   -0.00966    0.01094
 65 O    -0.00102    0.07261   -0.16210
 66 O     0.00204    0.01800   -0.02582
 67 Re    0.00916   -0.00579   -0.02449
 68 Re    0.00269    0.26224    0.34786
 69 O    -0.06026   -0.03448    0.02740
 70 O     0.04128   -0.00591    0.00604
 71 O    -0.00003    0.00550    0.05163
 72 N    -0.01103    0.28589    0.16288
 73 N    -0.03557   -0.41439   -0.22145
 74 O     0.01256   -0.01728    0.03448

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.443357    2.471637   27.067484    ( 0.0000,  0.0000,  0.0000)
  73 N      3.414487    3.411200   27.650277    ( 0.0000,  0.0000,  0.0000)
  74 O      3.480816    4.232385   24.437154    ( 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  02:08:45  -4.47   +inf  -606.463194    3      1      
iter:   2  02:12:35  -2.87  -2.65  -609.194973    3      1      
iter:   3  02:16:27  -3.17  -1.80  -606.409968    2      1      
iter:   4  02:20:18  -3.85  -3.37  -606.409358    3      1      
iter:   5  02:24:01  -4.38  -3.59  -606.408334    2      1      
iter:   6  02:27:38  -4.77  -4.16  -606.408258    2      1      
iter:   7  02:31:16  -5.05  -4.19  -606.408035    2      1      
iter:   8  02:34:55  -5.33  -4.39  -606.407958    2      1      
iter:   9  02:38:33  -5.79  -4.45  -606.407983    2      1      
iter:  10  02:42:09  -5.93  -4.05  -606.407879    2      1      
iter:  11  02:45:44  -6.20  -4.43  -606.407816    2      1      
iter:  12  02:49:21  -6.38  -4.41  -606.407830    2      1      
iter:  13  02:52:58  -6.57  -4.58  -606.407830    2      1      
iter:  14  02:56:30  -6.80  -4.76  -606.407828    2      1      
iter:  15  03:00:01  -7.15  -4.95  -606.407832    2      1      
iter:  16  03:03:32  -7.18  -4.62  -606.407832    2      1      
iter:  17  03:07:18  -7.36  -5.00  -606.407815    2      1      
iter:  18  03:11:04  -7.54  -4.96  -606.407833    2      1      

Converged after 18 iterations.

Dipole moment: (-56.484361, -36.794991, -0.281159) |e|*Ang

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

Kinetic:       +571.293390
Potential:     -663.210853
External:        +0.000000
XC:            -540.305963
Entropy (-ST):   -1.677863
Local:          +26.654525
--------------------------
Free energy:   -607.246764
Extrapolated:  -606.407833

Fermi level: -5.42561

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.46900    0.13485
  0   307     -5.45994    0.13000
  0   308     -5.45598    0.12786
  0   309     -5.42248    0.10937

  1   306     -5.63827    0.39710
  1   307     -5.59680    0.37648
  1   308     -5.54625    0.34207
  1   309     -5.51946    0.31947



Forces in eV/Ang:
  0 O    -0.00005    0.01061    0.07448
  1 Re    0.00016    0.12427   -2.93096
  2 Re    0.00005   -0.02651    1.94002
  3 O     3.38169    0.00177   -0.49063
  4 O    -3.38174    0.00175   -0.49066
  5 O    -0.00023   -0.10098    3.49215
  6 O     0.00009    0.10527   -3.00719
  7 Re   -0.00052   -0.04463   -0.25907
  8 Re    0.00062    0.27925   -1.12449
  9 O     3.44464   -0.06578   -0.16070
 10 O    -3.44421   -0.06561   -0.15959
 11 O     0.00039    0.22312    2.73752
 12 O    -0.00110    0.01669    0.21296
 13 Re    0.00373   -0.43344    0.19612
 14 Re   -0.00489   -0.00178    0.01944
 15 O    -0.03794    0.00428    0.02899
 16 O     0.04130    0.00412    0.02771
 17 O    -0.00095   -0.12688    0.93379
 18 O     0.00270    0.00042   -0.04698
 19 Re   -0.00161   -0.06026   -0.07681
 20 Re    0.00428   -0.21231   -2.59842
 21 O    -0.07565    0.27938    0.39319
 22 O     0.07794    0.28549    0.39278
 23 O    -0.00156   -0.01431    0.03634
 24 O     0.00001    0.01811    0.12518
 25 Re    0.00010   -0.07716   -2.98218
 26 Re   -0.00009   -0.00348    2.04662
 27 O     3.38634   -0.04304   -0.45150
 28 O    -3.38633   -0.04300   -0.45157
 29 O    -0.00015    0.07923    3.41961
 30 O     0.00013   -0.02828   -3.05189
 31 Re   -0.00044   -0.03653   -0.22343
 32 Re    0.00068   -0.23486   -1.09261
 33 O     3.57190   -0.03756   -0.26916
 34 O    -3.57158   -0.03778   -0.26837
 35 O     0.00059   -0.03400    2.89821
 36 O    -0.00039   -0.15641    0.21635
 37 Re    0.00225    0.54389   -0.48245
 38 Re   -0.00492   -0.03338    0.00719
 39 O    -0.01867   -0.00864    0.02997
 40 O     0.02125   -0.00845    0.02824
 41 O     0.00441   -0.06302    0.07662
 42 O     0.00209   -0.01328   -0.00881
 43 Re    0.00633   -0.01091   -0.07589
 44 Re   -0.00414    0.12931   -0.00928
 45 O    -0.26457   -0.31112    0.30368
 46 O     0.26314   -0.32923    0.29683
 47 O    -0.00242    0.03063    0.00126
 48 O    -0.00003   -0.03174    0.11558
 49 Re    0.00004   -0.01739   -2.93352
 50 Re    0.00000    0.02886    1.94014
 51 O     3.38082    0.04203   -0.45290
 52 O    -3.38078    0.04201   -0.45293
 53 O    -0.00024   -0.04585    3.49929
 54 O     0.00006   -0.06781   -3.00321
 55 Re   -0.00037    0.06236   -0.16900
 56 Re    0.00122    0.06990   -0.41654
 57 O     3.42548    0.09233   -0.14998
 58 O    -3.42526    0.09239   -0.14920
 59 O     0.00019   -0.08384    2.61035
 60 O    -0.00017    0.09160   -0.07428
 61 Re   -0.00010    0.04189   -0.02175
 62 Re   -0.00367   -0.00162    0.01172
 63 O     0.00851   -0.00990    0.01118
 64 O    -0.00670   -0.00963    0.01083
 65 O    -0.00100    0.07317   -0.16141
 66 O     0.00202    0.01838   -0.02533
 67 Re    0.00912   -0.00552   -0.02429
 68 Re    0.00273    0.26083    0.34721
 69 O    -0.06065   -0.03447    0.02935
 70 O     0.04141   -0.00567    0.00797
 71 O     0.00003    0.00552    0.04900
 72 N     0.01196    0.09937    0.07604
 73 N    -0.02180   -0.25287   -0.09925
 74 O     0.01679   -0.01876    0.01042

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.444735    2.474343   27.072394    ( 0.0000,  0.0000,  0.0000)
  73 N      3.415204    3.411545   27.651935    ( 0.0000,  0.0000,  0.0000)
  74 O      3.482219    4.231341   24.437480    ( 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  03:38:08  -3.84   +inf  -606.422507    3      1      
iter:   2  03:42:00  -3.58  -3.01  -606.850587    3      1      
iter:   3  03:45:50  -3.85  -2.19  -606.416768    3      1      
iter:   4  03:49:30  -4.34  -3.02  -606.409242    3      1      
iter:   5  03:53:07  -5.05  -3.79  -606.408700    2      1      
iter:   6  03:56:45  -5.18  -3.91  -606.408091    3      1      
iter:   7  04:00:24  -5.31  -3.96  -606.407854    2      1      
iter:   8  04:04:00  -5.50  -3.95  -606.407617    3      1      
iter:   9  04:07:38  -5.44  -3.88  -606.409249    2      1      
iter:  10  04:11:14  -5.46  -3.38  -606.407392    2      1      
iter:  11  04:14:52  -6.17  -4.34  -606.407342    2      1      
iter:  12  04:18:28  -6.50  -4.19  -606.407345    2      1      
iter:  13  04:22:02  -6.70  -4.40  -606.407305    2      1      
iter:  14  04:25:35  -6.60  -4.60  -606.407316    2      1      
iter:  15  04:29:08  -6.68  -4.72  -606.407321    2      1      
iter:  16  04:32:51  -7.27  -4.49  -606.407335    2      1      
iter:  17  04:36:31  -7.19  -4.61  -606.407312    2      1      
iter:  18  04:40:11  -7.16  -4.28  -606.407328    2      1      
iter:  19  04:43:40  -7.54  -4.95  -606.407310    2      1      

Converged after 19 iterations.

Dipole moment: (-56.484551, -36.795270, -0.280543) |e|*Ang

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

Kinetic:       +571.796767
Potential:     -663.602075
External:        +0.000000
XC:            -540.419395
Entropy (-ST):   -1.677921
Local:          +26.656354
--------------------------
Free energy:   -607.246270
Extrapolated:  -606.407310

Fermi level: -5.42498

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.46833    0.13483
  0   307     -5.45925    0.12997
  0   308     -5.45532    0.12784
  0   309     -5.42180    0.10935

  1   306     -5.63767    0.39711
  1   307     -5.59624    0.37652
  1   308     -5.54559    0.34205
  1   309     -5.51882    0.31946



Forces in eV/Ang:
  0 O    -0.00006    0.01063    0.07366
  1 Re    0.00017    0.12436   -2.93092
  2 Re    0.00005   -0.02649    1.93893
  3 O     3.38182    0.00177   -0.49064
  4 O    -3.38188    0.00175   -0.49067
  5 O    -0.00023   -0.10101    3.49295
  6 O     0.00009    0.10532   -3.00674
  7 Re   -0.00052   -0.04462   -0.25853
  8 Re    0.00062    0.27924   -1.12379
  9 O     3.44466   -0.06578   -0.16031
 10 O    -3.44423   -0.06560   -0.15920
 11 O     0.00039    0.22318    2.73733
 12 O    -0.00110    0.01643    0.21249
 13 Re    0.00365   -0.43311    0.19551
 14 Re   -0.00491   -0.00167    0.01883
 15 O    -0.03795    0.00425    0.02890
 16 O     0.04133    0.00408    0.02763
 17 O    -0.00100   -0.12666    0.93273
 18 O     0.00277    0.00056   -0.04736
 19 Re   -0.00162   -0.06054   -0.07444
 20 Re    0.00514   -0.21142   -2.59437
 21 O    -0.07529    0.27899    0.39505
 22 O     0.07738    0.28503    0.39484
 23 O    -0.00149   -0.01421    0.03827
 24 O     0.00001    0.01810    0.12437
 25 Re    0.00010   -0.07719   -2.98210
 26 Re   -0.00009   -0.00351    2.04555
 27 O     3.38649   -0.04304   -0.45153
 28 O    -3.38648   -0.04300   -0.45161
 29 O    -0.00014    0.07924    3.42041
 30 O     0.00013   -0.02823   -3.05146
 31 Re   -0.00043   -0.03654   -0.22282
 32 Re    0.00063   -0.23485   -1.09201
 33 O     3.57194   -0.03758   -0.26877
 34 O    -3.57162   -0.03778   -0.26797
 35 O     0.00058   -0.03407    2.89802
 36 O    -0.00040   -0.15636    0.21618
 37 Re    0.00244    0.54430   -0.48257
 38 Re   -0.00493   -0.03349    0.00636
 39 O    -0.01888   -0.00862    0.02991
 40 O     0.02148   -0.00848    0.02813
 41 O     0.00384   -0.06362    0.07681
 42 O     0.00227   -0.01365   -0.00946
 43 Re    0.00517   -0.01056   -0.07417
 44 Re   -0.00265    0.12946    0.00292
 45 O    -0.26389   -0.31256    0.30401
 46 O     0.26340   -0.32845    0.29901
 47 O    -0.00230    0.03031    0.00345
 48 O    -0.00003   -0.03174    0.11477
 49 Re    0.00002   -0.01745   -2.93347
 50 Re    0.00000    0.02887    1.93909
 51 O     3.38096    0.04204   -0.45292
 52 O    -3.38093    0.04202   -0.45294
 53 O    -0.00024   -0.04587    3.49991
 54 O     0.00005   -0.06792   -3.00290
 55 Re   -0.00035    0.06236   -0.16850
 56 Re    0.00123    0.06992   -0.41624
 57 O     3.42547    0.09235   -0.14956
 58 O    -3.42525    0.09239   -0.14878
 59 O     0.00019   -0.08382    2.61021
 60 O    -0.00023    0.09171   -0.07460
 61 Re    0.00025    0.04184   -0.02245
 62 Re   -0.00368   -0.00162    0.01110
 63 O     0.00844   -0.00992    0.01119
 64 O    -0.00665   -0.00959    0.01076
 65 O    -0.00109    0.07299   -0.16186
 66 O     0.00210    0.01849   -0.02574
 67 Re    0.00813   -0.00530   -0.02271
 68 Re    0.00354    0.26035    0.35131
 69 O    -0.06060   -0.03391    0.03015
 70 O     0.04247   -0.00748    0.01111
 71 O     0.00011    0.00577    0.05121
 72 N     0.02098   -0.36332   -0.18664
 73 N    -0.03074    0.20455    0.18458
 74 O     0.01324   -0.02399   -0.00061

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.447048    2.475082   27.079082    ( 0.0000,  0.0000,  0.0000)
  73 N      3.416747    3.415414   27.656944    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484488    4.229641   24.437754    ( 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  04:52:30  -3.63   +inf  -606.433593    3      1      
iter:   2  04:56:21  -3.16  -2.81  -607.757235    3      1      
iter:   3  05:00:13  -3.47  -1.96  -606.412731    3      1      
iter:   4  05:04:03  -4.06  -3.20  -606.407949    3      1      
iter:   5  05:07:55  -4.66  -3.82  -606.407789    2      1      
iter:   6  05:11:46  -4.89  -3.98  -606.407508    2      1      
iter:   7  05:15:36  -5.24  -4.26  -606.407595    2      1      
iter:   8  05:19:29  -5.34  -4.22  -606.407768    2      1      
iter:   9  05:23:20  -6.02  -3.84  -606.407652    2      1      
iter:  10  05:27:11  -5.99  -3.95  -606.407454    2      1      
iter:  11  05:30:58  -6.23  -4.14  -606.407562    2      1      
iter:  12  05:34:36  -6.49  -4.31  -606.407493    2      1      
iter:  13  05:38:13  -6.38  -4.57  -606.407487    2      1      
iter:  14  05:41:51  -6.60  -4.64  -606.407510    2      1      
iter:  15  05:45:25  -7.14  -4.32  -606.407495    2      1      
iter:  16  05:48:56  -6.98  -4.41  -606.407468    2      1      
iter:  17  05:52:13  -7.27  -4.55  -606.407516    2      1      
iter:  18  05:55:42  -7.22  -4.67  -606.407489    2      1      
iter:  19  05:59:11  -7.43  -4.80  -606.407482    2      1      

Converged after 19 iterations.

Dipole moment: (-56.484721, -36.795358, -0.279583) |e|*Ang

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

Kinetic:       +571.522615
Potential:     -663.392595
External:        +0.000000
XC:            -540.355851
Entropy (-ST):   -1.677981
Local:          +26.657339
--------------------------
Free energy:   -607.246473
Extrapolated:  -606.407482

Fermi level: -5.42443

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.46771    0.13479
  0   307     -5.45882    0.13003
  0   308     -5.45467    0.12778
  0   309     -5.42144    0.10945

  1   306     -5.63703    0.39707
  1   307     -5.59551    0.37642
  1   308     -5.54516    0.34215
  1   309     -5.51828    0.31947



Forces in eV/Ang:
  0 O    -0.00007    0.01067    0.07441
  1 Re    0.00018    0.12428   -2.93073
  2 Re    0.00005   -0.02647    1.94078
  3 O     3.38190    0.00177   -0.48987
  4 O    -3.38195    0.00175   -0.48990
  5 O    -0.00023   -0.10103    3.49235
  6 O     0.00007    0.10530   -3.00681
  7 Re   -0.00051   -0.04464   -0.25894
  8 Re    0.00062    0.27903   -1.12408
  9 O     3.44456   -0.06582   -0.16038
 10 O    -3.44416   -0.06564   -0.15928
 11 O     0.00039    0.22319    2.73707
 12 O    -0.00110    0.01649    0.21186
 13 Re    0.00356   -0.43310    0.19562
 14 Re   -0.00494   -0.00193    0.01821
 15 O    -0.03800    0.00425    0.02902
 16 O     0.04142    0.00406    0.02777
 17 O    -0.00097   -0.12732    0.93316
 18 O     0.00282    0.00071   -0.04758
 19 Re   -0.00164   -0.06009   -0.07602
 20 Re    0.00639   -0.21098   -2.59606
 21 O    -0.07529    0.27929    0.39122
 22 O     0.07704    0.28517    0.39144
 23 O    -0.00115   -0.01440    0.03922
 24 O     0.00002    0.01809    0.12515
 25 Re    0.00009   -0.07722   -2.98198
 26 Re   -0.00009   -0.00351    2.04735
 27 O     3.38655   -0.04304   -0.45076
 28 O    -3.38654   -0.04300   -0.45083
 29 O    -0.00012    0.07925    3.41973
 30 O     0.00014   -0.02823   -3.05161
 31 Re   -0.00041   -0.03657   -0.22323
 32 Re    0.00056   -0.23470   -1.09227
 33 O     3.57182   -0.03759   -0.26886
 34 O    -3.57150   -0.03777   -0.26807
 35 O     0.00057   -0.03406    2.89757
 36 O    -0.00040   -0.15669    0.21556
 37 Re    0.00280    0.54484   -0.48301
 38 Re   -0.00499   -0.03340    0.00573
 39 O    -0.01872   -0.00860    0.03009
 40 O     0.02135   -0.00853    0.02824
 41 O     0.00293   -0.06445    0.07663
 42 O     0.00254   -0.01353   -0.00931
 43 Re    0.00346   -0.00992   -0.07556
 44 Re   -0.00128    0.13041    0.00429
 45 O    -0.26271   -0.31569    0.29814
 46 O     0.26382   -0.32750    0.29688
 47 O    -0.00148    0.03070    0.00294
 48 O    -0.00002   -0.03177    0.11550
 49 Re    0.00001   -0.01732   -2.93328
 50 Re    0.00000    0.02886    1.94090
 51 O     3.38103    0.04204   -0.45215
 52 O    -3.38100    0.04203   -0.45218
 53 O    -0.00023   -0.04589    3.49944
 54 O     0.00005   -0.06794   -3.00296
 55 Re   -0.00033    0.06241   -0.16885
 56 Re    0.00124    0.06999   -0.41658
 57 O     3.42538    0.09240   -0.14964
 58 O    -3.42515    0.09241   -0.14885
 59 O     0.00020   -0.08385    2.60987
 60 O    -0.00030    0.09161   -0.07504
 61 Re    0.00085    0.04210   -0.02351
 62 Re   -0.00372   -0.00141    0.01065
 63 O     0.00846   -0.00997    0.01151
 64 O    -0.00670   -0.00954    0.01099
 65 O    -0.00118    0.07240   -0.16192
 66 O     0.00216    0.01805   -0.02592
 67 Re    0.00669   -0.00589   -0.02456
 68 Re    0.00490    0.26255    0.34981
 69 O    -0.06041   -0.03351    0.02723
 70 O     0.04417   -0.01133    0.01269
 71 O     0.00040    0.00573    0.05183
 72 N     0.01333   -0.13016   -0.03420
 73 N     0.00514   -0.04175    0.03675
 74 O     0.00740   -0.03217    0.00230

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.448644    2.476220   27.084450    ( 0.0000,  0.0000,  0.0000)
  73 N      3.418072    3.417871   27.660235    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486058    4.228139   24.438043    ( 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  06:13:56  -3.92   +inf  -606.419000    2      1      
iter:   2  06:17:47  -3.53  -2.99  -606.966158    3      1      
iter:   3  06:21:38  -3.81  -2.14  -606.408745    3      1      
iter:   4  06:25:28  -4.40  -3.34  -606.407610    3      1      
iter:   5  06:29:19  -5.00  -4.15  -606.407425    2      1      
iter:   6  06:33:12  -5.35  -4.39  -606.407349    2      1      
iter:   7  06:37:03  -5.59  -4.54  -606.407371    2      1      
iter:   8  06:40:55  -6.07  -4.76  -606.407380    2      1      
iter:   9  06:44:45  -6.13  -4.51  -606.407421    2      1      
iter:  10  06:48:30  -6.56  -4.10  -606.407375    2      1      
iter:  11  06:52:10  -6.75  -4.79  -606.407347    2      1      
iter:  12  06:55:50  -7.14  -4.76  -606.407370    2      1      
iter:  13  06:59:30  -7.33  -4.95  -606.407358    2      1      
iter:  14  07:03:07  -7.47  -5.14  -606.407359    2      1      

Converged after 14 iterations.

Dipole moment: (-56.484871, -36.794912, -0.280566) |e|*Ang

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

Kinetic:       +571.499773
Potential:     -663.374828
External:        +0.000000
XC:            -540.352104
Entropy (-ST):   -1.678032
Local:          +26.658815
--------------------------
Free energy:   -607.246376
Extrapolated:  -606.407359

Fermi level: -5.42516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.46850    0.13482
  0   307     -5.45947    0.12999
  0   308     -5.45549    0.12783
  0   309     -5.42204    0.10938

  1   306     -5.63782    0.39709
  1   307     -5.59634    0.37647
  1   308     -5.54581    0.34208
  1   309     -5.51901    0.31946



Forces in eV/Ang:
  0 O    -0.00008    0.01066    0.07411
  1 Re    0.00018    0.12442   -2.93092
  2 Re    0.00005   -0.02648    1.94081
  3 O     3.38179    0.00177   -0.49019
  4 O    -3.38184    0.00175   -0.49022
  5 O    -0.00023   -0.10102    3.49250
  6 O     0.00006    0.10522   -3.00677
  7 Re   -0.00051   -0.04458   -0.25887
  8 Re    0.00062    0.27922   -1.12386
  9 O     3.44464   -0.06577   -0.16067
 10 O    -3.44424   -0.06558   -0.15957
 11 O     0.00040    0.22319    2.73760
 12 O    -0.00110    0.01631    0.21246
 13 Re    0.00349   -0.43309    0.19589
 14 Re   -0.00497   -0.00184    0.01871
 15 O    -0.03791    0.00428    0.02863
 16 O     0.04134    0.00408    0.02738
 17 O    -0.00095   -0.12776    0.93328
 18 O     0.00288    0.00072   -0.04698
 19 Re   -0.00155   -0.06032   -0.07584
 20 Re    0.00722   -0.21153   -2.59818
 21 O    -0.07561    0.27938    0.39194
 22 O     0.07711    0.28520    0.39254
 23 O    -0.00083   -0.01429    0.03735
 24 O     0.00002    0.01813    0.12490
 25 Re    0.00009   -0.07729   -2.98212
 26 Re   -0.00009   -0.00352    2.04744
 27 O     3.38644   -0.04304   -0.45108
 28 O    -3.38642   -0.04300   -0.45114
 29 O    -0.00011    0.07930    3.41983
 30 O     0.00014   -0.02825   -3.05158
 31 Re   -0.00039   -0.03656   -0.22318
 32 Re    0.00051   -0.23490   -1.09210
 33 O     3.57182   -0.03759   -0.26914
 34 O    -3.57150   -0.03774   -0.26836
 35 O     0.00056   -0.03405    2.89818
 36 O    -0.00041   -0.15647    0.21632
 37 Re    0.00304    0.54527   -0.48177
 38 Re   -0.00501   -0.03331    0.00676
 39 O    -0.01876   -0.00856    0.02956
 40 O     0.02142   -0.00854    0.02766
 41 O     0.00249   -0.06505    0.07652
 42 O     0.00278   -0.01357   -0.00895
 43 Re    0.00238   -0.00986   -0.07463
 44 Re    0.00062    0.13198    0.01360
 45 O    -0.26166   -0.31792    0.29637
 46 O     0.26379   -0.32694    0.29784
 47 O    -0.00095    0.03056    0.00219
 48 O    -0.00001   -0.03179    0.11529
 49 Re   -0.00001   -0.01738   -2.93347
 50 Re    0.00000    0.02887    1.94096
 51 O     3.38093    0.04204   -0.45247
 52 O    -3.38089    0.04203   -0.45249
 53 O    -0.00022   -0.04594    3.49949
 54 O     0.00005   -0.06782   -3.00291
 55 Re   -0.00032    0.06237   -0.16885
 56 Re    0.00125    0.07002   -0.41623
 57 O     3.42541    0.09233   -0.14996
 58 O    -3.42519    0.09233   -0.14917
 59 O     0.00020   -0.08384    2.61039
 60 O    -0.00036    0.09153   -0.07430
 61 Re    0.00126    0.04215   -0.02359
 62 Re   -0.00374   -0.00161    0.01128
 63 O     0.00849   -0.01001    0.01103
 64 O    -0.00675   -0.00953    0.01042
 65 O    -0.00124    0.07262   -0.16110
 66 O     0.00222    0.01818   -0.02565
 67 Re    0.00579   -0.00579   -0.02401
 68 Re    0.00579    0.26252    0.35041
 69 O    -0.06080   -0.03304    0.02827
 70 O     0.04568   -0.01373    0.01690
 71 O     0.00066    0.00558    0.05073
 72 N     0.01824   -0.13017   -0.07066
 73 N     0.01686   -0.03102    0.03916
 74 O     0.00783   -0.03855   -0.00625

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.459655    2.482597   27.117695    ( 0.0000,  0.0000,  0.0000)
  73 N      3.427283    3.436363   27.683135    ( 0.0000,  0.0000,  0.0000)
  74 O      3.496563    4.217732   24.439570    ( 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  07:29:50  -2.30   +inf  -606.441501    3      1      
iter:   2  07:33:41  -2.86  -2.74  -607.878774    3      1      
iter:   3  07:37:33  -3.24  -1.94  -606.426809    3      1      
iter:   4  07:41:23  -3.72  -2.84  -606.409052    3      1      
iter:   5  07:45:14  -4.06  -3.43  -606.406684    3      1      
iter:   6  07:49:07  -4.05  -3.55  -606.405383    3      1      
iter:   7  07:52:57  -4.63  -3.77  -606.405561    2      1      
iter:   8  07:56:49  -4.75  -3.70  -606.407612    2      1      
iter:   9  08:00:29  -5.11  -3.29  -606.405879    2      1      
iter:  10  08:04:01  -5.17  -3.52  -606.404914    2      1      
iter:  11  08:07:35  -5.34  -3.68  -606.405024    2      1      
iter:  12  08:11:09  -5.59  -3.90  -606.404730    2      1      
iter:  13  08:14:58  -5.59  -4.15  -606.404761    2      1      
iter:  14  08:18:49  -5.79  -4.18  -606.405070    2      1      
iter:  15  08:22:40  -6.26  -3.76  -606.404877    2      1      
iter:  16  08:26:30  -6.37  -4.01  -606.404785    2      1      
iter:  17  08:30:22  -6.59  -4.27  -606.404881    2      1      
iter:  18  08:34:13  -6.69  -4.29  -606.404806    2      1      
iter:  19  08:38:03  -6.71  -4.31  -606.404784    2      1      
iter:  20  08:41:56  -6.93  -4.51  -606.404802    2      1      
iter:  21  08:45:46  -7.03  -4.32  -606.404816    2      1      
iter:  22  08:49:32  -7.17  -4.20  -606.404757    2      1      
iter:  23  08:53:18  -7.22  -4.62  -606.404791    2      1      
iter:  24  08:56:53  -7.45  -4.80  -606.404764    2      1      

Converged after 24 iterations.

Dipole moment: (-56.486098, -36.792931, -0.284214) |e|*Ang

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

Kinetic:       +570.653946
Potential:     -662.715702
External:        +0.000000
XC:            -540.170499
Entropy (-ST):   -1.678309
Local:          +26.666646
--------------------------
Free energy:   -607.243919
Extrapolated:  -606.404764

Fermi level: -5.42875

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.47188    0.13471
  0   307     -5.46325    0.13009
  0   308     -5.45891    0.12774
  0   309     -5.42577    0.10945

  1   306     -5.64113    0.39697
  1   307     -5.59983    0.37642
  1   308     -5.54958    0.34222
  1   309     -5.52262    0.31948



Forces in eV/Ang:
  0 O    -0.00013    0.01068    0.07468
  1 Re    0.00023    0.12475   -2.93078
  2 Re    0.00006   -0.02643    1.94011
  3 O     3.38111    0.00175   -0.49031
  4 O    -3.38117    0.00173   -0.49034
  5 O    -0.00023   -0.10099    3.49259
  6 O     0.00000    0.10515   -3.00862
  7 Re   -0.00049   -0.04456   -0.25968
  8 Re    0.00062    0.27892   -1.12421
  9 O     3.44491   -0.06580   -0.16081
 10 O    -3.44453   -0.06559   -0.15976
 11 O     0.00040    0.22328    2.73680
 12 O    -0.00111    0.01538    0.21076
 13 Re    0.00307   -0.43248    0.19630
 14 Re   -0.00511   -0.00204    0.01781
 15 O    -0.03805    0.00448    0.02883
 16 O     0.04162    0.00418    0.02761
 17 O    -0.00140   -0.12991    0.93114
 18 O     0.00331    0.00093   -0.04586
 19 Re   -0.00199   -0.05987   -0.07741
 20 Re    0.01429   -0.20868   -2.60783
 21 O    -0.07519    0.27964    0.38848
 22 O     0.07530    0.28495    0.39029
 23 O    -0.00082   -0.01549    0.03331
 24 O     0.00004    0.01819    0.12567
 25 Re    0.00005   -0.07763   -2.98205
 26 Re   -0.00009   -0.00359    2.04678
 27 O     3.38580   -0.04301   -0.45121
 28 O    -3.38575   -0.04298   -0.45125
 29 O    -0.00003    0.07937    3.41941
 30 O     0.00017   -0.02821   -3.05344
 31 Re   -0.00029   -0.03658   -0.22398
 32 Re    0.00017   -0.23485   -1.09254
 33 O     3.57196   -0.03764   -0.26927
 34 O    -3.57165   -0.03767   -0.26850
 35 O     0.00048   -0.03415    2.89718
 36 O    -0.00048   -0.15677    0.21577
 37 Re    0.00458    0.54833   -0.47919
 38 Re   -0.00520   -0.03331    0.00651
 39 O    -0.01829   -0.00850    0.03000
 40 O     0.02112   -0.00882    0.02773
 41 O    -0.00227   -0.06900    0.07699
 42 O     0.00408   -0.01404   -0.00817
 43 Re   -0.00725   -0.00895   -0.07592
 44 Re    0.01851    0.12996    0.04314
 45 O    -0.25663   -0.33162    0.28190
 46 O     0.26594   -0.32443    0.29528
 47 O    -0.00149    0.03036   -0.00308
 48 O     0.00003   -0.03182    0.11603
 49 Re   -0.00008   -0.01733   -2.93336
 50 Re   -0.00001    0.02890    1.94033
 51 O     3.38029    0.04204   -0.45259
 52 O    -3.38026    0.04204   -0.45261
 53 O    -0.00019   -0.04613    3.49939
 54 O     0.00002   -0.06792   -3.00487
 55 Re   -0.00023    0.06244   -0.16972
 56 Re    0.00133    0.07026   -0.41674
 57 O     3.42552    0.09242   -0.15003
 58 O    -3.42533    0.09225   -0.14923
 59 O     0.00020   -0.08383    2.60945
 60 O    -0.00072    0.09131   -0.07492
 61 Re    0.00393    0.04292   -0.02701
 62 Re   -0.00388   -0.00138    0.01120
 63 O     0.00844   -0.01037    0.01198
 64 O    -0.00682   -0.00944    0.01085
 65 O    -0.00185    0.06996   -0.16039
 66 O     0.00270    0.01783   -0.02523
 67 Re   -0.00243   -0.00572   -0.02867
 68 Re    0.01212    0.26934    0.34817
 69 O    -0.06110   -0.03247    0.02588
 70 O     0.05382   -0.02997    0.02955
 71 O     0.00086    0.00699    0.04800
 72 N    -0.04153    0.51664    0.34432
 73 N     0.02797   -0.58965   -0.34257
 74 O    -0.04447    0.02122   -0.02434

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.453936    2.480937   27.100610    ( 0.0000,  0.0000,  0.0000)
  73 N      3.422591    3.426110   27.670419    ( 0.0000,  0.0000,  0.0000)
  74 O      3.490850    4.222871   24.438558    ( 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  09:05:34  -2.81   +inf  -606.616780    3      1      
iter:   2  09:09:08  -2.29  -2.37  -615.603847    4      1      
iter:   3  09:12:44  -2.70  -1.56  -606.424084    3      1      
iter:   4  09:16:18  -3.36  -2.95  -606.411822    2      1      
iter:   5  09:19:54  -3.70  -3.47  -606.411207    3      1      
iter:   6  09:23:42  -4.11  -3.24  -606.409352    2      1      
iter:   7  09:27:34  -4.44  -3.60  -606.408113    3      1      
iter:   8  09:31:27  -4.64  -3.74  -606.407719    2      1      
iter:   9  09:35:18  -5.02  -3.84  -606.409090    3      1      
iter:  10  09:39:09  -4.99  -3.32  -606.407060    2      1      
iter:  11  09:43:00  -5.30  -3.92  -606.406710    3      1      
iter:  12  09:46:51  -5.48  -3.92  -606.406790    2      1      
iter:  13  09:50:43  -5.89  -3.91  -606.406596    2      1      
iter:  14  09:54:34  -5.81  -4.04  -606.406541    2      1      
iter:  15  09:58:26  -5.98  -4.13  -606.406595    2      1      
iter:  16  10:02:07  -6.07  -3.95  -606.406573    2      1      
iter:  17  10:05:47  -6.54  -4.10  -606.406477    2      1      
iter:  18  10:09:24  -6.63  -4.35  -606.406546    2      1      
iter:  19  10:12:57  -6.67  -4.34  -606.406501    2      1      
iter:  20  10:16:29  -6.54  -4.42  -606.406548    2      1      
iter:  21  10:20:02  -6.94  -4.24  -606.406541    2      1      
iter:  22  10:23:28  -7.12  -4.63  -606.406544    2      1      
iter:  23  10:26:50  -7.08  -4.50  -606.406509    2      1      
iter:  24  10:30:00  -7.19  -4.41  -606.406541    2      1      
iter:  25  10:33:18  -7.39  -4.83  -606.406523    2      1      
iter:  26  10:36:42  -7.67  -4.94  -606.406523    2      1      

Converged after 26 iterations.

Dipole moment: (-56.485649, -36.794331, -0.279976) |e|*Ang

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

Kinetic:       +571.397878
Potential:     -663.283867
External:        +0.000000
XC:            -540.344107
Entropy (-ST):   -1.678127
Local:          +26.662636
--------------------------
Free energy:   -607.245586
Extrapolated:  -606.406523

Fermi level: -5.42447

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.46782    0.13482
  0   307     -5.45866    0.12993
  0   308     -5.45483    0.12785
  0   309     -5.42118    0.10929

  1   306     -5.63726    0.39715
  1   307     -5.59573    0.37652
  1   308     -5.54506    0.34204
  1   309     -5.51832    0.31947



Forces in eV/Ang:
  0 O    -0.00010    0.01067    0.07357
  1 Re    0.00020    0.12468   -2.93079
  2 Re    0.00005   -0.02647    1.93968
  3 O     3.38223    0.00176   -0.49053
  4 O    -3.38229    0.00174   -0.49056
  5 O    -0.00023   -0.10096    3.49270
  6 O     0.00004    0.10534   -3.00580
  7 Re   -0.00050   -0.04455   -0.25877
  8 Re    0.00062    0.27916   -1.12363
  9 O     3.44459   -0.06579   -0.16053
 10 O    -3.44421   -0.06559   -0.15946
 11 O     0.00040    0.22312    2.73690
 12 O    -0.00110    0.01539    0.21117
 13 Re    0.00332   -0.43252    0.19584
 14 Re   -0.00506   -0.00174    0.01862
 15 O    -0.03801    0.00430    0.02882
 16 O     0.04151    0.00406    0.02762
 17 O    -0.00097   -0.12731    0.93121
 18 O     0.00301    0.00050   -0.04690
 19 Re   -0.00157   -0.06032   -0.07335
 20 Re    0.01016   -0.21131   -2.59385
 21 O    -0.07554    0.27895    0.39380
 22 O     0.07633    0.28456    0.39545
 23 O    -0.00020   -0.01391    0.04093
 24 O     0.00003    0.01813    0.12447
 25 Re    0.00007   -0.07747   -2.98199
 26 Re   -0.00008   -0.00355    2.04634
 27 O     3.38689   -0.04303   -0.45145
 28 O    -3.38686   -0.04300   -0.45150
 29 O    -0.00008    0.07933    3.41978
 30 O     0.00016   -0.02821   -3.05064
 31 Re   -0.00035   -0.03655   -0.22305
 32 Re    0.00036   -0.23497   -1.09192
 33 O     3.57175   -0.03767   -0.26896
 34 O    -3.57143   -0.03776   -0.26819
 35 O     0.00053   -0.03411    2.89755
 36 O    -0.00044   -0.15617    0.21577
 37 Re    0.00379    0.54697   -0.48014
 38 Re   -0.00513   -0.03343    0.00621
 39 O    -0.01867   -0.00852    0.02976
 40 O     0.02138   -0.00865    0.02775
 41 O     0.00144   -0.06802    0.07577
 42 O     0.00342   -0.01397   -0.00959
 43 Re   -0.00151   -0.00951   -0.07069
 44 Re    0.00910    0.12821    0.01952
 45 O    -0.25938   -0.32418    0.29172
 46 O     0.26436   -0.32546    0.30069
 47 O    -0.00019    0.03028    0.00594
 48 O     0.00000   -0.03177    0.11485
 49 Re   -0.00004   -0.01743   -2.93335
 50 Re   -0.00000    0.02890    1.93990
 51 O     3.38139    0.04205   -0.45283
 52 O    -3.38136    0.04204   -0.45285
 53 O    -0.00021   -0.04609    3.49956
 54 O     0.00003   -0.06803   -3.00210
 55 Re   -0.00028    0.06236   -0.16881
 56 Re    0.00128    0.07016   -0.41625
 57 O     3.42525    0.09243   -0.14974
 58 O    -3.42504    0.09235   -0.14895
 59 O     0.00020   -0.08368    2.60972
 60 O    -0.00055    0.09160   -0.07512
 61 Re    0.00251    0.04225   -0.02546
 62 Re   -0.00383   -0.00161    0.01125
 63 O     0.00850   -0.01015    0.01137
 64 O    -0.00683   -0.00947    0.01057
 65 O    -0.00145    0.07206   -0.16074
 66 O     0.00238    0.01847   -0.02575
 67 Re    0.00248   -0.00562   -0.02277
 68 Re    0.00864    0.26500    0.35613
 69 O    -0.06177   -0.03231    0.03062
 70 O     0.04994   -0.02099    0.02804
 71 O     0.00121    0.00580    0.05441
 72 N    -0.00476   -0.09448   -0.04776
 73 N     0.01511    0.01227    0.06276
 74 O     0.00638   -0.03885    0.00886

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.455652    2.482834   27.106384    ( 0.0000,  0.0000,  0.0000)
  73 N      3.424152    3.429395   27.674359    ( 0.0000,  0.0000,  0.0000)
  74 O      3.492532    4.220767   24.438888    ( 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  10:45:34  -3.78   +inf  -606.435608    3      1      
iter:   2  10:49:25  -3.09  -2.78  -607.974730    3      1      
iter:   3  10:53:17  -3.39  -1.93  -606.407095    3      1      
iter:   4  10:57:09  -4.20  -3.79  -606.406670    2      1      
iter:   5  11:01:00  -4.61  -4.08  -606.406886    2      1      
iter:   6  11:04:51  -4.91  -3.90  -606.406462    2      1      
iter:   7  11:08:40  -5.29  -4.29  -606.406529    2      1      
iter:   8  11:12:18  -5.58  -4.59  -606.406529    2      1      
iter:   9  11:15:54  -6.05  -4.40  -606.406543    2      1      
iter:  10  11:19:32  -6.18  -4.17  -606.406503    2      1      
iter:  11  11:23:07  -6.42  -4.65  -606.406549    2      1      
iter:  12  11:26:41  -6.52  -4.45  -606.406465    2      1      
iter:  13  11:30:15  -6.84  -4.63  -606.406489    2      1      
iter:  14  11:33:48  -7.03  -4.90  -606.406496    2      1      
iter:  15  11:37:20  -7.34  -4.88  -606.406491    1      1      
iter:  16  11:40:46  -7.36  -4.53  -606.406491    2      1      
iter:  17  11:44:23  -7.58  -4.90  -606.406503    2      1      

Converged after 17 iterations.

Dipole moment: (-56.485556, -36.793858, -0.282000) |e|*Ang

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

Kinetic:       +571.436967
Potential:     -663.330552
External:        +0.000000
XC:            -540.338212
Entropy (-ST):   -1.678163
Local:          +26.664376
--------------------------
Free energy:   -607.245584
Extrapolated:  -606.406503

Fermi level: -5.42642

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.46978    0.13483
  0   307     -5.46070    0.12997
  0   308     -5.45682    0.12787
  0   309     -5.42318    0.10931

  1   306     -5.63909    0.39710
  1   307     -5.59764    0.37650
  1   308     -5.54706    0.34207
  1   309     -5.52029    0.31948



Forces in eV/Ang:
  0 O    -0.00011    0.01067    0.07425
  1 Re    0.00021    0.12478   -2.93103
  2 Re    0.00006   -0.02648    1.94041
  3 O     3.38187    0.00175   -0.49034
  4 O    -3.38193    0.00174   -0.49037
  5 O    -0.00023   -0.10110    3.49234
  6 O     0.00003    0.10539   -3.00658
  7 Re   -0.00049   -0.04460   -0.25823
  8 Re    0.00062    0.27912   -1.12393
  9 O     3.44479   -0.06577   -0.16013
 10 O    -3.44442   -0.06557   -0.15906
 11 O     0.00040    0.22315    2.73712
 12 O    -0.00110    0.01551    0.21122
 13 Re    0.00324   -0.43257    0.19678
 14 Re   -0.00508   -0.00196    0.01906
 15 O    -0.03801    0.00434    0.02963
 16 O     0.04154    0.00408    0.02843
 17 O    -0.00102   -0.12854    0.93283
 18 O     0.00310    0.00046   -0.04614
 19 Re   -0.00162   -0.06007   -0.07562
 20 Re    0.01117   -0.21130   -2.60008
 21 O    -0.07585    0.27944    0.39130
 22 O     0.07640    0.28494    0.39307
 23 O    -0.00023   -0.01452    0.03667
 24 O     0.00003    0.01815    0.12519
 25 Re    0.00006   -0.07754   -2.98220
 26 Re   -0.00008   -0.00357    2.04705
 27 O     3.38654   -0.04303   -0.45122
 28 O    -3.38651   -0.04299   -0.45127
 29 O    -0.00006    0.07940    3.41933
 30 O     0.00016   -0.02823   -3.05138
 31 Re   -0.00033   -0.03657   -0.22263
 32 Re    0.00030   -0.23502   -1.09228
 33 O     3.57189   -0.03765   -0.26861
 34 O    -3.57158   -0.03772   -0.26784
 35 O     0.00051   -0.03414    2.89779
 36 O    -0.00044   -0.15640    0.21589
 37 Re    0.00403    0.54754   -0.47891
 38 Re   -0.00515   -0.03334    0.00666
 39 O    -0.01853   -0.00847    0.03068
 40 O     0.02127   -0.00866    0.02859
 41 O     0.00009   -0.06853    0.07528
 42 O     0.00364   -0.01404   -0.00908
 43 Re   -0.00294   -0.01020   -0.07228
 44 Re    0.00971    0.13182    0.02629
 45 O    -0.25831   -0.32728    0.28684
 46 O     0.26475   -0.32555    0.29759
 47 O     0.00002    0.03033    0.00161
 48 O     0.00001   -0.03178    0.11559
 49 Re   -0.00006   -0.01747   -2.93356
 50 Re   -0.00000    0.02892    1.94060
 51 O     3.38104    0.04205   -0.45262
 52 O    -3.38101    0.04204   -0.45264
 53 O    -0.00020   -0.04603    3.49895
 54 O     0.00003   -0.06809   -3.00285
 55 Re   -0.00026    0.06241   -0.16836
 56 Re    0.00130    0.07020   -0.41660
 57 O     3.42546    0.09240   -0.14936
 58 O    -3.42525    0.09229   -0.14857
 59 O     0.00020   -0.08370    2.60997
 60 O    -0.00059    0.09150   -0.07488
 61 Re    0.00294    0.04244   -0.02562
 62 Re   -0.00385   -0.00153    0.01180
 63 O     0.00844   -0.01024    0.01244
 64 O    -0.00679   -0.00948    0.01154
 65 O    -0.00155    0.07176   -0.15990
 66 O     0.00246    0.01854   -0.02528
 67 Re    0.00129   -0.00536   -0.02458
 68 Re    0.00963    0.26630    0.35270
 69 O    -0.06226   -0.03263    0.02962
 70 O     0.05194   -0.02438    0.02935
 71 O     0.00124    0.00616    0.05092
 72 N    -0.02635   -0.03473   -0.03246
 73 N    -0.00731    0.00496    0.00324
 74 O    -0.00972   -0.01217   -0.00062

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.457044    2.486037   27.112401    ( 0.0000,  0.0000,  0.0000)
  73 N      3.425552    3.433974   27.678515    ( 0.0000,  0.0000,  0.0000)
  74 O      3.494043    4.217814   24.439444    ( 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  12:04:45  -3.67   +inf  -606.417451    3      1      
iter:   2  12:08:37  -3.50  -2.97  -606.985775    3      1      
iter:   3  12:12:29  -3.77  -2.14  -606.410671    3      1      
iter:   4  12:16:21  -4.31  -3.21  -606.406336    3      1      
iter:   5  12:20:12  -4.88  -4.12  -606.406085    2      1      
iter:   6  12:23:54  -5.08  -4.32  -606.406023    2      1      
iter:   7  12:27:30  -5.65  -4.30  -606.406118    2      1      
iter:   8  12:31:02  -5.88  -4.56  -606.406123    2      1      
iter:   9  12:34:36  -6.30  -4.38  -606.406097    2      1      
iter:  10  12:38:09  -6.50  -4.17  -606.406164    2      1      
iter:  11  12:41:42  -6.52  -4.26  -606.406065    2      1      
iter:  12  12:45:15  -6.80  -4.56  -606.406098    2      1      
iter:  13  12:48:50  -7.13  -4.93  -606.406091    2      1      
iter:  14  12:52:39  -7.31  -4.94  -606.406106    2      1      
iter:  15  12:56:29  -7.59  -4.70  -606.406090    2      1      

Converged after 15 iterations.

Dipole moment: (-56.485761, -36.793441, -0.282576) |e|*Ang

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

Kinetic:       +571.377578
Potential:     -663.286165
External:        +0.000000
XC:            -540.324469
Entropy (-ST):   -1.678283
Local:          +26.666107
--------------------------
Free energy:   -607.245231
Extrapolated:  -606.406090

Fermi level: -5.42677

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.47003    0.13478
  0   307     -5.46099    0.12994
  0   308     -5.45705    0.12781
  0   309     -5.42354    0.10932

  1   306     -5.63956    0.39715
  1   307     -5.59794    0.37647
  1   308     -5.54742    0.34209
  1   309     -5.52062    0.31947



Forces in eV/Ang:
  0 O    -0.00012    0.01062    0.07421
  1 Re    0.00022    0.12478   -2.93017
  2 Re    0.00006   -0.02646    1.94155
  3 O     3.38214    0.00175   -0.48976
  4 O    -3.38220    0.00173   -0.48978
  5 O    -0.00023   -0.10103    3.49346
  6 O     0.00002    0.10531   -3.00480
  7 Re   -0.00049   -0.04457   -0.25804
  8 Re    0.00062    0.27899   -1.12315
  9 O     3.44449   -0.06584   -0.16014
 10 O    -3.44412   -0.06564   -0.15908
 11 O     0.00040    0.22316    2.73667
 12 O    -0.00110    0.01536    0.21025
 13 Re    0.00318   -0.43222    0.19662
 14 Re   -0.00511   -0.00200    0.01833
 15 O    -0.03803    0.00437    0.02940
 16 O     0.04158    0.00409    0.02821
 17 O    -0.00101   -0.12930    0.93169
 18 O     0.00314    0.00058   -0.04643
 19 Re   -0.00162   -0.05970   -0.07590
 20 Re    0.01203   -0.21076   -2.60372
 21 O    -0.07543    0.27932    0.39032
 22 O     0.07575    0.28475    0.39242
 23 O    -0.00000   -0.01499    0.03645
 24 O     0.00003    0.01816    0.12519
 25 Re    0.00006   -0.07760   -2.98140
 26 Re   -0.00008   -0.00358    2.04814
 27 O     3.38680   -0.04302   -0.45067
 28 O    -3.38676   -0.04299   -0.45072
 29 O    -0.00005    0.07941    3.42035
 30 O     0.00016   -0.02822   -3.04974
 31 Re   -0.00032   -0.03654   -0.22235
 32 Re    0.00025   -0.23497   -1.09158
 33 O     3.57162   -0.03766   -0.26859
 34 O    -3.57131   -0.03771   -0.26782
 35 O     0.00051   -0.03416    2.89732
 36 O    -0.00044   -0.15658    0.21526
 37 Re    0.00427    0.54837   -0.47837
 38 Re   -0.00519   -0.03328    0.00616
 39 O    -0.01854   -0.00855    0.03029
 40 O     0.02131   -0.00878    0.02816
 41 O    -0.00035   -0.07005    0.07507
 42 O     0.00383   -0.01407   -0.00948
 43 Re   -0.00410   -0.00920   -0.07329
 44 Re    0.01147    0.13457    0.03958
 45 O    -0.25683   -0.33009    0.28282
 46 O     0.26430   -0.32569    0.29619
 47 O     0.00047    0.03056    0.00144
 48 O     0.00002   -0.03174    0.11556
 49 Re   -0.00007   -0.01740   -2.93272
 50 Re   -0.00000    0.02892    1.94174
 51 O     3.38131    0.04205   -0.45205
 52 O    -3.38127    0.04204   -0.45207
 53 O    -0.00020   -0.04616    3.50017
 54 O     0.00003   -0.06806   -3.00113
 55 Re   -0.00025    0.06239   -0.16815
 56 Re    0.00131    0.07035   -0.41605
 57 O     3.42512    0.09248   -0.14935
 58 O    -3.42491    0.09235   -0.14856
 59 O     0.00020   -0.08371    2.60946
 60 O    -0.00064    0.09136   -0.07537
 61 Re    0.00335    0.04262   -0.02701
 62 Re   -0.00388   -0.00146    0.01138
 63 O     0.00844   -0.01023    0.01228
 64 O    -0.00680   -0.00941    0.01133
 65 O    -0.00161    0.07110   -0.16063
 66 O     0.00251    0.01817   -0.02574
 67 Re    0.00034   -0.00595   -0.02581
 68 Re    0.01051    0.26762    0.35354
 69 O    -0.06315   -0.03369    0.03082
 70 O     0.05393   -0.02810    0.03346
 71 O     0.00143    0.00626    0.05124
 72 N    -0.03570   -0.06721   -0.02344
 73 N    -0.00041   -0.04058   -0.03699
 74 O    -0.01626    0.01367   -0.01373

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.454579    2.487896   27.108297    ( 0.0000,  0.0000,  0.0000)
  73 N      3.424295    3.436756   27.676558    ( 0.0000,  0.0000,  0.0000)
  74 O      3.492171    4.216918   24.439646    ( 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  13:16:02  -3.96   +inf  -606.428826    3      1      
iter:   2  13:19:55  -3.19  -2.84  -607.633186    3      1      
iter:   3  13:23:48  -3.49  -1.99  -606.406187    3      1      
iter:   4  13:27:38  -4.30  -3.77  -606.406280    2      1      
iter:   5  13:31:28  -4.71  -3.85  -606.405856    2      1      
iter:   6  13:35:07  -5.04  -4.12  -606.405831    2      1      
iter:   7  13:38:45  -5.38  -4.24  -606.405803    2      1      
iter:   8  13:42:22  -5.43  -4.20  -606.405873    2      1      
iter:   9  13:45:55  -5.87  -3.97  -606.405781    2      1      
iter:  10  13:49:28  -6.19  -4.13  -606.405711    2      1      
iter:  11  13:53:01  -6.22  -4.28  -606.405649    2      1      
iter:  12  13:56:38  -6.71  -4.52  -606.405697    2      1      
iter:  13  14:00:24  -6.91  -4.52  -606.405669    2      1      
iter:  14  14:04:17  -6.89  -4.64  -606.405679    2      1      
iter:  15  14:08:05  -7.40  -4.61  -606.405673    2      1      
iter:  16  14:11:37  -7.32  -4.76  -606.405669    2      1      
iter:  17  14:15:07  -7.43  -5.01  -606.405668    2      1      

Converged after 17 iterations.

Dipole moment: (-56.485721, -36.793496, -0.280989) |e|*Ang

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

Kinetic:       +571.065151
Potential:     -663.034617
External:        +0.000000
XC:            -540.263077
Entropy (-ST):   -1.678292
Local:          +26.666022
--------------------------
Free energy:   -607.244814
Extrapolated:  -606.405668

Fermi level: -5.42574

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.46895    0.13475
  0   307     -5.46015    0.13004
  0   308     -5.45597    0.12778
  0   309     -5.42266    0.10940

  1   306     -5.63825    0.39703
  1   307     -5.59686    0.37644
  1   308     -5.54651    0.34218
  1   309     -5.51961    0.31948



Forces in eV/Ang:
  0 O    -0.00011    0.01068    0.07426
  1 Re    0.00021    0.12480   -2.93075
  2 Re    0.00005   -0.02644    1.94088
  3 O     3.38150    0.00175   -0.48982
  4 O    -3.38156    0.00173   -0.48984
  5 O    -0.00023   -0.10102    3.49242
  6 O     0.00003    0.10521   -3.00806
  7 Re   -0.00050   -0.04459   -0.25929
  8 Re    0.00062    0.27898   -1.12356
  9 O     3.44481   -0.06581   -0.16042
 10 O    -3.44443   -0.06561   -0.15935
 11 O     0.00039    0.22328    2.73705
 12 O    -0.00111    0.01533    0.21051
 13 Re    0.00328   -0.43242    0.19639
 14 Re   -0.00507   -0.00203    0.01784
 15 O    -0.03804    0.00443    0.02905
 16 O     0.04156    0.00418    0.02784
 17 O    -0.00103   -0.12982    0.93233
 18 O     0.00310    0.00096   -0.04592
 19 Re   -0.00154   -0.05962   -0.07636
 20 Re    0.01098   -0.20871   -2.60438
 21 O    -0.07485    0.27945    0.38867
 22 O     0.07550    0.28503    0.39042
 23 O    -0.00030   -0.01491    0.03646
 24 O     0.00003    0.01818    0.12525
 25 Re    0.00006   -0.07764   -2.98197
 26 Re   -0.00008   -0.00358    2.04752
 27 O     3.38617   -0.04301   -0.45072
 28 O    -3.38614   -0.04298   -0.45077
 29 O    -0.00007    0.07937    3.41923
 30 O     0.00016   -0.02822   -3.05296
 31 Re   -0.00034   -0.03652   -0.22355
 32 Re    0.00032   -0.23489   -1.09185
 33 O     3.57188   -0.03765   -0.26885
 34 O    -3.57157   -0.03773   -0.26808
 35 O     0.00051   -0.03415    2.89752
 36 O    -0.00045   -0.15660    0.21550
 37 Re    0.00395    0.54823   -0.47872
 38 Re   -0.00513   -0.03331    0.00624
 39 O    -0.01837   -0.00858    0.02999
 40 O     0.02112   -0.00876    0.02791
 41 O     0.00052   -0.07035    0.07616
 42 O     0.00363   -0.01412   -0.00863
 43 Re   -0.00269   -0.00902   -0.07427
 44 Re    0.01230    0.12984    0.04220
 45 O    -0.25790   -0.32846    0.28322
 46 O     0.26385   -0.32772    0.29307
 47 O    -0.00053    0.03042    0.00093
 48 O     0.00001   -0.03183    0.11561
 49 Re   -0.00005   -0.01736   -2.93331
 50 Re   -0.00000    0.02891    1.94109
 51 O     3.38068    0.04204   -0.45210
 52 O    -3.38064    0.04203   -0.45212
 53 O    -0.00021   -0.04612    3.49911
 54 O     0.00003   -0.06797   -3.00437
 55 Re   -0.00027    0.06242   -0.16930
 56 Re    0.00130    0.07025   -0.41620
 57 O     3.42542    0.09243   -0.14962
 58 O    -3.42521    0.09233   -0.14883
 59 O     0.00020   -0.08383    2.60975
 60 O    -0.00058    0.09110   -0.07507
 61 Re    0.00282    0.04315   -0.02762
 62 Re   -0.00384   -0.00142    0.01096
 63 O     0.00842   -0.01025    0.01194
 64 O    -0.00676   -0.00951    0.01105
 65 O    -0.00154    0.07055   -0.16002
 66 O     0.00247    0.01796   -0.02537
 67 Re    0.00146   -0.00585   -0.02714
 68 Re    0.00935    0.26917    0.35085
 69 O    -0.06384   -0.03620    0.03141
 70 O     0.05295   -0.02694    0.03008
 71 O     0.00116    0.00632    0.05129
 72 N    -0.04716    0.15770    0.12295
 73 N     0.03055   -0.28437   -0.14244
 74 O    -0.00051    0.01289   -0.01794

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.454789    2.492654   27.113908    ( 0.0000,  0.0000,  0.0000)
  73 N      3.425924    3.440983   27.678932    ( 0.0000,  0.0000,  0.0000)
  74 O      3.493201    4.214421   24.439767    ( 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  14:27:28  -3.65   +inf  -606.446979    3      1      
iter:   2  14:31:22  -2.99  -2.72  -608.411019    4      1      
iter:   3  14:35:15  -3.29  -1.87  -606.408827    3      1      
iter:   4  14:38:57  -3.96  -3.20  -606.406811    3      1      
iter:   5  14:42:39  -4.54  -3.67  -606.405953    2      1      
iter:   6  14:46:13  -4.86  -4.01  -606.405566    2      1      
iter:   7  14:49:48  -5.09  -4.05  -606.405294    2      1      
iter:   8  14:53:21  -5.14  -4.15  -606.406010    2      1      
iter:   9  14:56:55  -5.77  -3.57  -606.405326    2      1      
iter:  10  15:00:28  -5.88  -3.89  -606.405243    2      1      
iter:  11  15:04:02  -6.24  -4.17  -606.405100    2      1      
iter:  12  15:07:44  -6.26  -4.23  -606.405119    2      1      
iter:  13  15:11:35  -6.38  -4.46  -606.405092    2      1      
iter:  14  15:15:26  -6.60  -4.60  -606.405074    2      1      
iter:  15  15:19:14  -6.83  -4.76  -606.405079    2      1      
iter:  16  15:23:01  -7.34  -4.56  -606.405084    2      1      
iter:  17  15:26:48  -7.35  -4.73  -606.405082    2      1      
iter:  18  15:30:27  -7.44  -4.90  -606.405105    2      1      

Converged after 18 iterations.

Dipole moment: (-56.485874, -36.792507, -0.284234) |e|*Ang

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

Kinetic:       +571.414450
Potential:     -663.314846
External:        +0.000000
XC:            -540.334288
Entropy (-ST):   -1.678273
Local:          +26.668715
--------------------------
Free energy:   -607.244242
Extrapolated:  -606.405105

Fermi level: -5.42862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.47194    0.13481
  0   307     -5.46291    0.12998
  0   308     -5.45902    0.12787
  0   309     -5.42537    0.10930

  1   306     -5.64127    0.39709
  1   307     -5.59980    0.37647
  1   308     -5.54932    0.34212
  1   309     -5.52252    0.31951



Forces in eV/Ang:
  0 O    -0.00011    0.01064    0.07437
  1 Re    0.00021    0.12497   -2.93186
  2 Re    0.00006   -0.02645    1.93857
  3 O     3.38198    0.00175   -0.49113
  4 O    -3.38204    0.00173   -0.49116
  5 O    -0.00023   -0.10099    3.49208
  6 O     0.00003    0.10518   -3.00698
  7 Re   -0.00049   -0.04454   -0.25865
  8 Re    0.00062    0.27900   -1.12391
  9 O     3.44468   -0.06582   -0.16067
 10 O    -3.44430   -0.06562   -0.15960
 11 O     0.00040    0.22321    2.73754
 12 O    -0.00111    0.01475    0.21069
 13 Re    0.00321   -0.43197    0.19648
 14 Re   -0.00508   -0.00201    0.01845
 15 O    -0.03805    0.00445    0.02885
 16 O     0.04159    0.00418    0.02765
 17 O    -0.00111   -0.12963    0.93107
 18 O     0.00314    0.00071   -0.04589
 19 Re   -0.00168   -0.06005   -0.07436
 20 Re    0.01173   -0.20922   -2.60348
 21 O    -0.07507    0.27914    0.39205
 22 O     0.07555    0.28464    0.39384
 23 O    -0.00039   -0.01505    0.03509
 24 O     0.00003    0.01820    0.12540
 25 Re    0.00006   -0.07772   -2.98310
 26 Re   -0.00008   -0.00359    2.04528
 27 O     3.38665   -0.04301   -0.45203
 28 O    -3.38661   -0.04298   -0.45208
 29 O    -0.00006    0.07944    3.41883
 30 O     0.00016   -0.02821   -3.05187
 31 Re   -0.00032   -0.03653   -0.22296
 32 Re    0.00028   -0.23500   -1.09231
 33 O     3.57175   -0.03764   -0.26908
 34 O    -3.57143   -0.03771   -0.26831
 35 O     0.00051   -0.03417    2.89808
 36 O    -0.00046   -0.15633    0.21604
 37 Re    0.00411    0.54919   -0.47673
 38 Re   -0.00516   -0.03333    0.00692
 39 O    -0.01830   -0.00859    0.02976
 40 O     0.02105   -0.00880    0.02765
 41 O     0.00017   -0.07140    0.07502
 42 O     0.00371   -0.01428   -0.00884
 43 Re   -0.00374   -0.00905   -0.07169
 44 Re    0.01237    0.13044    0.04357
 45 O    -0.25717   -0.33045    0.28338
 46 O     0.26392   -0.32811    0.29471
 47 O    -0.00048    0.03023    0.00099
 48 O     0.00001   -0.03178    0.11585
 49 Re   -0.00006   -0.01744   -2.93442
 50 Re   -0.00000    0.02891    1.93884
 51 O     3.38116    0.04204   -0.45341
 52 O    -3.38113    0.04203   -0.45343
 53 O    -0.00020   -0.04622    3.49870
 54 O     0.00003   -0.06795   -3.00329
 55 Re   -0.00026    0.06241   -0.16880
 56 Re    0.00130    0.07032   -0.41653
 57 O     3.42525    0.09244   -0.14990
 58 O    -3.42504    0.09232   -0.14910
 59 O     0.00020   -0.08372    2.61022
 60 O    -0.00062    0.09127   -0.07477
 61 Re    0.00310    0.04273   -0.02777
 62 Re   -0.00385   -0.00144    0.01172
 63 O     0.00845   -0.01032    0.01178
 64 O    -0.00680   -0.00954    0.01085
 65 O    -0.00161    0.07030   -0.15995
 66 O     0.00251    0.01826   -0.02542
 67 Re    0.00060   -0.00529   -0.02548
 68 Re    0.01002    0.26927    0.35490
 69 O    -0.06490   -0.03687    0.03519
 70 O     0.05486   -0.02922    0.03558
 71 O     0.00115    0.00661    0.05059
 72 N    -0.02262   -0.13469   -0.05658
 73 N     0.01724    0.00076    0.01084
 74 O    -0.00073    0.03536   -0.02145

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.452686    2.491199   27.108477    ( 0.0000,  0.0000,  0.0000)
  73 N      3.424904    3.438030   27.675175    ( 0.0000,  0.0000,  0.0000)
  74 O      3.491597    4.216593   24.439232    ( 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  15:46:46  -3.86   +inf  -606.406478    2      1      
iter:   2  15:50:26  -4.51  -3.52  -606.418295    3      1      
iter:   3  15:54:01  -4.71  -3.00  -606.411352    3      1      
iter:   4  15:57:35  -5.17  -3.15  -606.405871    2      1      
iter:   5  16:01:08  -5.70  -4.05  -606.405824    2      1      
iter:   6  16:04:42  -5.54  -4.28  -606.405668    2      1      
iter:   7  16:08:15  -6.26  -4.44  -606.405681    2      1      
iter:   8  16:11:49  -6.32  -4.51  -606.405747    2      1      
iter:   9  16:15:31  -6.61  -4.64  -606.405731    2      1      
iter:  10  16:19:22  -6.71  -4.13  -606.405687    2      1      
iter:  11  16:23:14  -7.01  -4.32  -606.405726    2      1      
iter:  12  16:27:06  -7.24  -4.70  -606.405688    2      1      
iter:  13  16:30:59  -7.13  -4.89  -606.405680    2      1      
iter:  14  16:34:51  -7.50  -4.96  -606.405681    2      1      

Converged after 14 iterations.

Dipole moment: (-56.485877, -36.792802, -0.282944) |e|*Ang

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

Kinetic:       +571.572853
Potential:     -663.447634
External:        +0.000000
XC:            -540.359492
Entropy (-ST):   -1.678241
Local:          +26.667714
--------------------------
Free energy:   -607.244802
Extrapolated:  -606.405681

Fermi level: -5.42719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.47051    0.13481
  0   307     -5.46143    0.12995
  0   308     -5.45755    0.12785
  0   309     -5.42390    0.10928

  1   306     -5.63991    0.39712
  1   307     -5.59840    0.37649
  1   308     -5.54784    0.34208
  1   309     -5.52106    0.31948



Forces in eV/Ang:
  0 O    -0.00010    0.01062    0.07437
  1 Re    0.00021    0.12489   -2.93058
  2 Re    0.00005   -0.02646    1.94086
  3 O     3.38197    0.00175   -0.49021
  4 O    -3.38203    0.00173   -0.49023
  5 O    -0.00023   -0.10099    3.49290
  6 O     0.00004    0.10527   -3.00611
  7 Re   -0.00050   -0.04455   -0.25874
  8 Re    0.00062    0.27906   -1.12367
  9 O     3.44471   -0.06581   -0.16063
 10 O    -3.44431   -0.06561   -0.15956
 11 O     0.00039    0.22319    2.73719
 12 O    -0.00111    0.01509    0.21090
 13 Re    0.00330   -0.43217    0.19669
 14 Re   -0.00506   -0.00188    0.01871
 15 O    -0.03809    0.00442    0.02904
 16 O     0.04160    0.00417    0.02783
 17 O    -0.00115   -0.12944    0.93177
 18 O     0.00309    0.00064   -0.04594
 19 Re   -0.00175   -0.05997   -0.07651
 20 Re    0.01099   -0.20998   -2.60458
 21 O    -0.07520    0.27939    0.39068
 22 O     0.07595    0.28501    0.39212
 23 O    -0.00075   -0.01481    0.03458
 24 O     0.00003    0.01819    0.12536
 25 Re    0.00006   -0.07765   -2.98179
 26 Re   -0.00008   -0.00358    2.04751
 27 O     3.38664   -0.04301   -0.45111
 28 O    -3.38660   -0.04298   -0.45116
 29 O    -0.00007    0.07941    3.41971
 30 O     0.00016   -0.02822   -3.05103
 31 Re   -0.00034   -0.03655   -0.22303
 32 Re    0.00034   -0.23503   -1.09207
 33 O     3.57178   -0.03764   -0.26905
 34 O    -3.57148   -0.03772   -0.26827
 35 O     0.00052   -0.03415    2.89781
 36 O    -0.00047   -0.15636    0.21597
 37 Re    0.00386    0.54864   -0.47758
 38 Re   -0.00513   -0.03331    0.00687
 39 O    -0.01843   -0.00858    0.02993
 40 O     0.02117   -0.00873    0.02788
 41 O     0.00092   -0.07025    0.07490
 42 O     0.00351   -0.01422   -0.00883
 43 Re   -0.00275   -0.00935   -0.07344
 44 Re    0.01339    0.12488    0.02294
 45 O    -0.25843   -0.32775    0.28512
 46 O     0.26384   -0.32873    0.29322
 47 O    -0.00155    0.03028   -0.00009
 48 O     0.00000   -0.03176    0.11577
 49 Re   -0.00005   -0.01745   -2.93314
 50 Re   -0.00000    0.02892    1.94109
 51 O     3.38115    0.04204   -0.45249
 52 O    -3.38111    0.04203   -0.45251
 53 O    -0.00021   -0.04618    3.49960
 54 O     0.00003   -0.06801   -3.00243
 55 Re   -0.00028    0.06242   -0.16883
 56 Re    0.00129    0.07032   -0.41633
 57 O     3.42531    0.09242   -0.14984
 58 O    -3.42510    0.09233   -0.14905
 59 O     0.00020   -0.08372    2.60998
 60 O    -0.00057    0.09127   -0.07469
 61 Re    0.00267    0.04249   -0.02708
 62 Re   -0.00383   -0.00160    0.01177
 63 O     0.00846   -0.01024    0.01188
 64 O    -0.00679   -0.00953    0.01103
 65 O    -0.00156    0.07076   -0.15998
 66 O     0.00246    0.01834   -0.02541
 67 Re    0.00134   -0.00547   -0.02710
 68 Re    0.00913    0.26990    0.34982
 69 O    -0.06422   -0.03668    0.03320
 70 O     0.05280   -0.02574    0.03006
 71 O     0.00084    0.00634    0.04954
 72 N    -0.01983   -0.19789   -0.06177
 73 N     0.03617    0.02960    0.06928
 74 O     0.00759    0.01591   -0.00157

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.448543    2.489084   27.101302    ( 0.0000,  0.0000,  0.0000)
  73 N      3.424455    3.434984   27.670310    ( 0.0000,  0.0000,  0.0000)
  74 O      3.489191    4.219737   24.438509    ( 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  16:58:33  -3.60   +inf  -606.415159    3      1      
iter:   2  17:02:13  -3.57  -3.03  -606.878098    3      1      
iter:   3  17:05:53  -3.90  -2.19  -606.407099    3      1      
iter:   4  17:09:26  -4.59  -3.77  -606.406613    2      1      
iter:   5  17:12:59  -5.00  -3.97  -606.406437    2      1      
iter:   6  17:16:34  -5.15  -4.13  -606.406203    2      1      
iter:   7  17:20:22  -5.70  -4.41  -606.406319    2      1      
iter:   8  17:24:14  -6.06  -4.55  -606.406350    2      1      
iter:   9  17:28:06  -6.01  -4.26  -606.406468    2      1      
iter:  10  17:31:59  -6.38  -3.97  -606.406330    2      1      
iter:  11  17:35:52  -6.49  -4.61  -606.406417    2      1      
iter:  12  17:39:44  -6.74  -4.42  -606.406342    2      1      
iter:  13  17:43:35  -7.21  -4.76  -606.406343    2      1      
iter:  14  17:47:27  -7.35  -4.91  -606.406331    2      1      
iter:  15  17:51:13  -7.38  -4.70  -606.406349    2      1      
iter:  16  17:54:37  -7.74  -4.50  -606.406321    2      1      

Converged after 16 iterations.

Dipole moment: (-56.485720, -36.793355, -0.281853) |e|*Ang

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

Kinetic:       +571.564491
Potential:     -663.440302
External:        +0.000000
XC:            -540.357504
Entropy (-ST):   -1.678141
Local:          +26.666065
--------------------------
Free energy:   -607.245391
Extrapolated:  -606.406321

Fermi level: -5.42630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.46957    0.13478
  0   307     -5.46061    0.12999
  0   308     -5.45659    0.12781
  0   309     -5.42312    0.10934

  1   306     -5.63895    0.39709
  1   307     -5.59750    0.37649
  1   308     -5.54698    0.34211
  1   309     -5.52015    0.31947



Forces in eV/Ang:
  0 O    -0.00009    0.01066    0.07410
  1 Re    0.00020    0.12476   -2.93036
  2 Re    0.00005   -0.02647    1.94040
  3 O     3.38168    0.00176   -0.49000
  4 O    -3.38174    0.00174   -0.49003
  5 O    -0.00023   -0.10103    3.49319
  6 O     0.00005    0.10533   -3.00637
  7 Re   -0.00051   -0.04457   -0.25830
  8 Re    0.00062    0.27907   -1.12363
  9 O     3.44475   -0.06579   -0.16002
 10 O    -3.44434   -0.06560   -0.15894
 11 O     0.00039    0.22320    2.73678
 12 O    -0.00111    0.01535    0.21088
 13 Re    0.00340   -0.43246    0.19650
 14 Re   -0.00502   -0.00197    0.01843
 15 O    -0.03808    0.00438    0.02930
 16 O     0.04156    0.00415    0.02808
 17 O    -0.00113   -0.12880    0.93232
 18 O     0.00301    0.00056   -0.04627
 19 Re   -0.00175   -0.05998   -0.07640
 20 Re    0.00955   -0.21053   -2.60096
 21 O    -0.07531    0.27939    0.39089
 22 O     0.07644    0.28514    0.39184
 23 O    -0.00112   -0.01448    0.03704
 24 O     0.00003    0.01816    0.12504
 25 Re    0.00007   -0.07756   -2.98156
 26 Re   -0.00009   -0.00357    2.04703
 27 O     3.38635   -0.04303   -0.45089
 28 O    -3.38632   -0.04299   -0.45094
 29 O    -0.00009    0.07936    3.42012
 30 O     0.00015   -0.02824   -3.05117
 31 Re   -0.00037   -0.03655   -0.22263
 32 Re    0.00042   -0.23499   -1.09196
 33 O     3.57185   -0.03763   -0.26848
 34 O    -3.57154   -0.03774   -0.26770
 35 O     0.00053   -0.03414    2.89741
 36 O    -0.00046   -0.15642    0.21552
 37 Re    0.00350    0.54777   -0.47911
 38 Re   -0.00508   -0.03336    0.00611
 39 O    -0.01850   -0.00859    0.03032
 40 O     0.02120   -0.00866    0.02834
 41 O     0.00189   -0.06880    0.07459
 42 O     0.00320   -0.01406   -0.00889
 43 Re   -0.00085   -0.00959   -0.07380
 44 Re    0.01097    0.12225    0.00117
 45 O    -0.26011   -0.32418    0.28936
 46 O     0.26383   -0.32938    0.29365
 47 O    -0.00219    0.03035    0.00165
 48 O    -0.00001   -0.03179    0.11543
 49 Re   -0.00003   -0.01742   -2.93292
 50 Re   -0.00000    0.02892    1.94060
 51 O     3.38085    0.04205   -0.45228
 52 O    -3.38081    0.04204   -0.45230
 53 O    -0.00022   -0.04607    3.49984
 54 O     0.00004   -0.06805   -3.00263
 55 Re   -0.00030    0.06239   -0.16838
 56 Re    0.00128    0.07026   -0.41636
 57 O     3.42540    0.09240   -0.14924
 58 O    -3.42519    0.09234   -0.14845
 59 O     0.00019   -0.08375    2.60960
 60 O    -0.00049    0.09142   -0.07508
 61 Re    0.00204    0.04236   -0.02633
 62 Re   -0.00379   -0.00145    0.01127
 63 O     0.00852   -0.01017    0.01207
 64 O    -0.00682   -0.00956    0.01133
 65 O    -0.00146    0.07110   -0.16036
 66 O     0.00238    0.01834   -0.02536
 67 Re    0.00288   -0.00547   -0.02662
 68 Re    0.00773    0.26930    0.34936
 69 O    -0.06346   -0.03639    0.03222
 70 O     0.05019   -0.02120    0.02471
 71 O     0.00056    0.00611    0.05125
 72 N    -0.01716   -0.15117    0.02989
 73 N     0.03715   -0.00809    0.08203
 74 O     0.01325   -0.01383    0.02198

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.444096    2.483522   27.096533    ( 0.0000,  0.0000,  0.0000)
  73 N      3.425404    3.429836   27.666300    ( 0.0000,  0.0000,  0.0000)
  74 O      3.487353    4.224659   24.437688    ( 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  18:02:59  -3.49   +inf  -606.409385    3      1      
iter:   2  18:06:37  -3.95  -3.31  -606.537116    3      1      
iter:   3  18:10:12  -4.22  -2.46  -606.406862    3      1      
iter:   4  18:13:47  -4.87  -3.86  -606.406981    2      1      
iter:   5  18:17:29  -4.93  -3.91  -606.406582    2      1      
iter:   6  18:21:22  -5.13  -3.79  -606.406560    2      1      
iter:   7  18:25:16  -5.96  -4.25  -606.406588    2      1      
iter:   8  18:29:09  -6.32  -4.48  -606.406648    2      1      
iter:   9  18:33:02  -6.21  -4.05  -606.406673    2      1      
iter:  10  18:36:54  -6.35  -4.09  -606.406614    2      1      
iter:  11  18:40:47  -6.60  -4.57  -606.406605    2      1      
iter:  12  18:44:37  -7.11  -4.80  -606.406587    2      1      
iter:  13  18:48:29  -7.45  -4.84  -606.406604    2      1      

Converged after 13 iterations.

Dipole moment: (-56.485650, -36.793950, -0.280630) |e|*Ang

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

Kinetic:       +571.482903
Potential:     -663.371859
External:        +0.000000
XC:            -540.342072
Entropy (-ST):   -1.677978
Local:          +26.663413
--------------------------
Free energy:   -607.245593
Extrapolated:  -606.406604

Fermi level: -5.42543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.46882    0.13484
  0   307     -5.45976    0.13000
  0   308     -5.45583    0.12787
  0   309     -5.42225    0.10934

  1   306     -5.63807    0.39709
  1   307     -5.59663    0.37648
  1   308     -5.54610    0.34209
  1   309     -5.51931    0.31949



Forces in eV/Ang:
  0 O    -0.00009    0.01068    0.07422
  1 Re    0.00019    0.12460   -2.93137
  2 Re    0.00005   -0.02648    1.93922
  3 O     3.38193    0.00176   -0.49047
  4 O    -3.38199    0.00174   -0.49050
  5 O    -0.00023   -0.10103    3.49193
  6 O     0.00006    0.10535   -3.00724
  7 Re   -0.00051   -0.04459   -0.25842
  8 Re    0.00061    0.27916   -1.12440
  9 O     3.44481   -0.06574   -0.16043
 10 O    -3.44439   -0.06555   -0.15934
 11 O     0.00039    0.22318    2.73714
 12 O    -0.00112    0.01566    0.21175
 13 Re    0.00346   -0.43277    0.19682
 14 Re   -0.00498   -0.00195    0.01937
 15 O    -0.03800    0.00433    0.02951
 16 O     0.04145    0.00411    0.02826
 17 O    -0.00117   -0.12782    0.93351
 18 O     0.00295    0.00037   -0.04618
 19 Re   -0.00180   -0.06034   -0.07627
 20 Re    0.00847   -0.20970   -2.59396
 21 O    -0.07544    0.27958    0.39171
 22 O     0.07689    0.28542    0.39218
 23 O    -0.00158   -0.01382    0.03869
 24 O     0.00002    0.01814    0.12508
 25 Re    0.00008   -0.07743   -2.98256
 26 Re   -0.00009   -0.00353    2.04584
 27 O     3.38659   -0.04304   -0.45135
 28 O    -3.38657   -0.04300   -0.45141
 29 O    -0.00010    0.07931    3.41909
 30 O     0.00015   -0.02825   -3.05202
 31 Re   -0.00038   -0.03654   -0.22279
 32 Re    0.00048   -0.23496   -1.09259
 33 O     3.57192   -0.03762   -0.26886
 34 O    -3.57161   -0.03776   -0.26808
 35 O     0.00054   -0.03411    2.89785
 36 O    -0.00045   -0.15629    0.21582
 37 Re    0.00321    0.54626   -0.48003
 38 Re   -0.00504   -0.03339    0.00673
 39 O    -0.01853   -0.00856    0.03057
 40 O     0.02121   -0.00858    0.02865
 41 O     0.00252   -0.06632    0.07517
 42 O     0.00291   -0.01393   -0.00865
 43 Re    0.00050   -0.01026   -0.07305
 44 Re    0.00863    0.11623   -0.01633
 45 O    -0.26240   -0.31988    0.29559
 46 O     0.26490   -0.32838    0.29677
 47 O    -0.00280    0.03001    0.00309
 48 O    -0.00001   -0.03180    0.11547
 49 Re   -0.00002   -0.01742   -2.93393
 50 Re   -0.00000    0.02890    1.93939
 51 O     3.38108    0.04205   -0.45275
 52 O    -3.38105    0.04204   -0.45277
 53 O    -0.00022   -0.04594    3.49873
 54 O     0.00004   -0.06799   -3.00344
 55 Re   -0.00031    0.06235   -0.16846
 56 Re    0.00126    0.07010   -0.41687
 57 O     3.42553    0.09234   -0.14964
 58 O    -3.42532    0.09231   -0.14885
 59 O     0.00019   -0.08376    2.61001
 60 O    -0.00043    0.09156   -0.07489
 61 Re    0.00154    0.04210   -0.02409
 62 Re   -0.00375   -0.00149    0.01181
 63 O     0.00859   -0.01010    0.01206
 64 O    -0.00687   -0.00956    0.01140
 65 O    -0.00140    0.07198   -0.15973
 66 O     0.00232    0.01871   -0.02493
 67 Re    0.00399   -0.00509   -0.02546
 68 Re    0.00666    0.26727    0.34716
 69 O    -0.06123   -0.03412    0.02877
 70 O     0.04661   -0.01554    0.01773
 71 O     0.00026    0.00599    0.05187
 72 N     0.00769   -0.00841    0.06138
 73 N     0.03357   -0.07634    0.04144
 74 O     0.01579   -0.05707    0.03765

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.439268    2.480408   27.092343    ( 0.0000,  0.0000,  0.0000)
  73 N      3.426834    3.425922   27.662610    ( 0.0000,  0.0000,  0.0000)
  74 O      3.485464    4.227836   24.437353    ( 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  19:24:58  -3.63   +inf  -606.408046    2      1      
iter:   2  19:28:51  -4.15  -3.41  -606.463075    3      1      
iter:   3  19:32:41  -4.42  -2.64  -606.409364    3      1      
iter:   4  19:36:33  -4.84  -3.33  -606.406728    3      1      
iter:   5  19:40:24  -5.13  -4.07  -606.406612    2      1      
iter:   6  19:44:16  -5.21  -4.19  -606.406486    2      1      
iter:   7  19:48:07  -5.98  -4.48  -606.406523    2      1      
iter:   8  19:52:00  -6.16  -4.54  -606.406745    2      1      
iter:   9  19:55:51  -6.35  -3.91  -606.406580    2      1      
iter:  10  19:59:32  -6.66  -4.26  -606.406545    2      1      
iter:  11  20:03:09  -6.64  -4.80  -606.406558    2      1      
iter:  12  20:06:45  -6.94  -4.65  -606.406502    2      1      
iter:  13  20:10:19  -7.28  -4.57  -606.406528    2      1      
iter:  14  20:13:49  -7.59  -4.88  -606.406527    2      1      

Converged after 14 iterations.

Dipole moment: (-56.485399, -36.794275, -0.280693) |e|*Ang

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

Kinetic:       +571.607664
Potential:     -663.472700
External:        +0.000000
XC:            -540.364255
Entropy (-ST):   -1.677954
Local:          +26.661740
--------------------------
Free energy:   -607.245504
Extrapolated:  -606.406527

Fermi level: -5.42490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.46834    0.13487
  0   307     -5.45907    0.12991
  0   308     -5.45534    0.12789
  0   309     -5.42158    0.10927

  1   306     -5.63775    0.39718
  1   307     -5.59616    0.37652
  1   308     -5.54546    0.34201
  1   309     -5.51875    0.31947



Forces in eV/Ang:
  0 O    -0.00008    0.01059    0.07429
  1 Re    0.00018    0.12449   -2.93018
  2 Re    0.00005   -0.02650    1.94163
  3 O     3.38228    0.00177   -0.48996
  4 O    -3.38233    0.00175   -0.48999
  5 O    -0.00023   -0.10098    3.49282
  6 O     0.00007    0.10539   -3.00521
  7 Re   -0.00052   -0.04463   -0.25830
  8 Re    0.00061    0.27921   -1.12392
  9 O     3.44464   -0.06580   -0.16051
 10 O    -3.44421   -0.06561   -0.15942
 11 O     0.00038    0.22312    2.73714
 12 O    -0.00111    0.01605    0.21213
 13 Re    0.00355   -0.43284    0.19646
 14 Re   -0.00496   -0.00166    0.01948
 15 O    -0.03803    0.00431    0.02923
 16 O     0.04146    0.00410    0.02797
 17 O    -0.00109   -0.12729    0.93282
 18 O     0.00287    0.00035   -0.04676
 19 Re   -0.00179   -0.06051   -0.07768
 20 Re    0.00717   -0.21083   -2.59840
 21 O    -0.07555    0.27958    0.39214
 22 O     0.07729    0.28551    0.39232
 23 O    -0.00179   -0.01406    0.03632
 24 O     0.00002    0.01811    0.12510
 25 Re    0.00009   -0.07734   -2.98137
 26 Re   -0.00009   -0.00351    2.04820
 27 O     3.38693   -0.04304   -0.45085
 28 O    -3.38691   -0.04300   -0.45091
 29 O    -0.00012    0.07929    3.42010
 30 O     0.00014   -0.02824   -3.05006
 31 Re   -0.00040   -0.03652   -0.22263
 32 Re    0.00054   -0.23495   -1.09217
 33 O     3.57184   -0.03760   -0.26895
 34 O    -3.57153   -0.03777   -0.26816
 35 O     0.00056   -0.03408    2.89786
 36 O    -0.00043   -0.15631    0.21596
 37 Re    0.00295    0.54544   -0.48106
 38 Re   -0.00501   -0.03348    0.00676
 39 O    -0.01870   -0.00860    0.03019
 40 O     0.02135   -0.00855    0.02832
 41 O     0.00312   -0.06505    0.07528
 42 O     0.00267   -0.01376   -0.00926
 43 Re    0.00210   -0.01065   -0.07467
 44 Re    0.00567    0.12098   -0.01821
 45 O    -0.26324   -0.31671    0.29815
 46 O     0.26459   -0.32816    0.29678
 47 O    -0.00289    0.03027    0.00120
 48 O    -0.00002   -0.03171    0.11548
 49 Re   -0.00000   -0.01742   -2.93273
 50 Re   -0.00000    0.02889    1.94179
 51 O     3.38141    0.04204   -0.45224
 52 O    -3.38138    0.04203   -0.45226
 53 O    -0.00023   -0.04597    3.49975
 54 O     0.00005   -0.06800   -3.00138
 55 Re   -0.00033    0.06236   -0.16833
 56 Re    0.00125    0.07006   -0.41640
 57 O     3.42540    0.09239   -0.14975
 58 O    -3.42518    0.09238   -0.14896
 59 O     0.00019   -0.08373    2.61005
 60 O    -0.00036    0.09165   -0.07483
 61 Re    0.00107    0.04175   -0.02322
 62 Re   -0.00373   -0.00169    0.01177
 63 O     0.00851   -0.01003    0.01166
 64 O    -0.00676   -0.00958    0.01110
 65 O    -0.00129    0.07265   -0.16053
 66 O     0.00223    0.01864   -0.02526
 67 Re    0.00533   -0.00523   -0.02562
 68 Re    0.00556    0.26454    0.34486
 69 O    -0.06073   -0.03370    0.02817
 70 O     0.04474   -0.01206    0.01402
 71 O     0.00013    0.00577    0.04928
 72 N     0.04304   -0.08778   -0.00649
 73 N     0.03620   -0.03772    0.07540
 74 O     0.01659   -0.04831    0.02573

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.431031    2.474154   27.084846    ( 0.0000,  0.0000,  0.0000)
  73 N      3.429553    3.418500   27.656237    ( 0.0000,  0.0000,  0.0000)
  74 O      3.482189    4.233837   24.436697    ( 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  20:50:43  -3.11   +inf  -606.441668    3      1      
iter:   2  20:54:33  -2.97  -2.74  -608.202537    3      1      
iter:   3  20:58:08  -3.31  -1.90  -606.408360    3      1      
iter:   4  21:01:42  -4.05  -3.67  -606.408178    2      1      
iter:   5  21:05:17  -4.32  -3.80  -606.408035    3      1      
iter:   6  21:08:51  -4.59  -3.59  -606.407296    2      1      
iter:   7  21:12:41  -4.96  -4.02  -606.407376    2      1      
iter:   8  21:16:32  -5.39  -4.28  -606.407382    2      1      
iter:   9  21:20:25  -5.52  -4.24  -606.407676    2      1      
iter:  10  21:24:16  -5.93  -3.76  -606.407483    2      1      
iter:  11  21:28:06  -5.98  -4.01  -606.407317    2      1      
iter:  12  21:31:57  -6.16  -4.07  -606.407381    2      1      
iter:  13  21:35:47  -6.42  -4.47  -606.407345    2      1      
iter:  14  21:39:39  -6.72  -4.52  -606.407335    2      1      
iter:  15  21:43:32  -6.67  -4.49  -606.407431    2      1      
iter:  16  21:47:17  -6.99  -4.08  -606.407340    2      1      
iter:  17  21:50:56  -7.05  -4.50  -606.407299    2      1      
iter:  18  21:54:35  -7.59  -4.54  -606.407329    2      1      

Converged after 18 iterations.

Dipole moment: (-56.485233, -36.795144, -0.279359) |e|*Ang

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

Kinetic:       +571.679424
Potential:     -663.522761
External:        +0.000000
XC:            -540.382752
Entropy (-ST):   -1.677864
Local:          +26.657693
--------------------------
Free energy:   -607.246261
Extrapolated:  -606.407329

Fermi level: -5.42370

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.46713    0.13487
  0   307     -5.45798    0.12997
  0   308     -5.45410    0.12788
  0   309     -5.42051    0.10934

  1   306     -5.63641    0.39712
  1   307     -5.59490    0.37649
  1   308     -5.54431    0.34205
  1   309     -5.51755    0.31946



Forces in eV/Ang:
  0 O    -0.00006    0.01064    0.07452
  1 Re    0.00016    0.12423   -2.93051
  2 Re    0.00005   -0.02651    1.94093
  3 O     3.38210    0.00178   -0.49018
  4 O    -3.38215    0.00175   -0.49021
  5 O    -0.00023   -0.10108    3.49222
  6 O     0.00010    0.10551   -3.00601
  7 Re   -0.00053   -0.04469   -0.25782
  8 Re    0.00061    0.27923   -1.12412
  9 O     3.44459   -0.06579   -0.15965
 10 O    -3.44415   -0.06561   -0.15855
 11 O     0.00038    0.22314    2.73739
 12 O    -0.00112    0.01660    0.21304
 13 Re    0.00371   -0.43348    0.19671
 14 Re   -0.00492   -0.00178    0.02005
 15 O    -0.03797    0.00424    0.03002
 16 O     0.04136    0.00407    0.02875
 17 O    -0.00099   -0.12641    0.93331
 18 O     0.00276    0.00033   -0.04715
 19 Re   -0.00169   -0.06076   -0.07783
 20 Re    0.00500   -0.21110   -2.59694
 21 O    -0.07614    0.27955    0.39279
 22 O     0.07838    0.28569    0.39244
 23 O    -0.00220   -0.01405    0.03709
 24 O     0.00001    0.01806    0.12523
 25 Re    0.00010   -0.07717   -2.98168
 26 Re   -0.00009   -0.00349    2.04750
 27 O     3.38674   -0.04306   -0.45104
 28 O    -3.38673   -0.04302   -0.45112
 29 O    -0.00014    0.07922    3.41978
 30 O     0.00014   -0.02827   -3.05065
 31 Re   -0.00044   -0.03651   -0.22228
 32 Re    0.00065   -0.23485   -1.09228
 33 O     3.57185   -0.03758   -0.26816
 34 O    -3.57153   -0.03779   -0.26736
 35 O     0.00058   -0.03405    2.89810
 36 O    -0.00043   -0.15653    0.21622
 37 Re    0.00248    0.54380   -0.48305
 38 Re   -0.00495   -0.03351    0.00691
 39 O    -0.01878   -0.00852    0.03118
 40 O     0.02138   -0.00837    0.02943
 41 O     0.00477   -0.06279    0.07629
 42 O     0.00228   -0.01358   -0.00914
 43 Re    0.00488   -0.01146   -0.07601
 44 Re    0.00214    0.11981   -0.02459
 45 O    -0.26557   -0.31063    0.30438
 46 O     0.26459   -0.32760    0.29858
 47 O    -0.00350    0.03039    0.00148
 48 O    -0.00003   -0.03173    0.11554
 49 Re    0.00002   -0.01736   -2.93305
 50 Re    0.00000    0.02888    1.94103
 51 O     3.38121    0.04205   -0.45245
 52 O    -3.38118    0.04203   -0.45247
 53 O    -0.00024   -0.04573    3.49914
 54 O     0.00005   -0.06806   -3.00209
 55 Re   -0.00036    0.06234   -0.16785
 56 Re    0.00123    0.06990   -0.41656
 57 O     3.42545    0.09236   -0.14892
 58 O    -3.42523    0.09240   -0.14814
 59 O     0.00018   -0.08379    2.61040
 60 O    -0.00025    0.09182   -0.07458
 61 Re    0.00023    0.04141   -0.02083
 62 Re   -0.00369   -0.00154    0.01196
 63 O     0.00854   -0.00997    0.01228
 64 O    -0.00675   -0.00964    0.01188
 65 O    -0.00112    0.07354   -0.16136
 66 O     0.00211    0.01873   -0.02524
 67 Re    0.00765   -0.00491   -0.02458
 68 Re    0.00357    0.26221    0.34251
 69 O    -0.05925   -0.03197    0.02602
 70 O     0.04051   -0.00448    0.00624
 71 O    -0.00013    0.00555    0.04905
 72 N     0.04031   -0.22006   -0.05821
 73 N     0.05790    0.02265    0.11081
 74 O     0.02906   -0.03784    0.03117

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.437960    2.479282   27.095353    ( 0.0000,  0.0000,  0.0000)
  73 N      3.429889    3.425989   27.664054    ( 0.0000,  0.0000,  0.0000)
  74 O      3.485847    4.228195   24.437643    ( 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  22:16:41  -3.12   +inf  -606.422221    3      1      
iter:   2  22:20:33  -3.29  -2.90  -607.232599    3      1      
iter:   3  22:24:25  -3.58  -2.06  -606.410221    3      1      
iter:   4  22:28:17  -4.15  -3.28  -606.407106    3      1      
iter:   5  22:32:07  -4.59  -3.85  -606.406642    2      1      
iter:   6  22:35:59  -4.68  -4.05  -606.406539    2      1      
iter:   7  22:39:49  -5.36  -4.08  -606.406663    2      1      
iter:   8  22:43:43  -5.58  -4.31  -606.406692    2      1      
iter:   9  22:47:34  -6.05  -4.10  -606.406718    2      1      
iter:  10  22:51:26  -6.07  -3.89  -606.406664    2      1      
iter:  11  22:55:08  -6.04  -4.21  -606.406557    2      1      
iter:  12  22:58:44  -6.41  -4.33  -606.406624    2      1      
iter:  13  23:02:19  -6.82  -4.57  -606.406604    2      1      
iter:  14  23:05:55  -6.86  -4.78  -606.406639    2      1      
iter:  15  23:09:32  -7.29  -4.45  -606.406607    2      1      
iter:  16  23:13:04  -7.38  -4.50  -606.406627    2      1      
iter:  17  23:16:40  -7.60  -4.94  -606.406614    2      1      

Converged after 17 iterations.

Dipole moment: (-56.484833, -36.794923, -0.280158) |e|*Ang

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

Kinetic:       +571.518184
Potential:     -663.398059
External:        +0.000000
XC:            -540.349188
Entropy (-ST):   -1.678000
Local:          +26.661449
--------------------------
Free energy:   -607.245614
Extrapolated:  -606.406614

Fermi level: -5.42490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.46811    0.13475
  0   307     -5.45939    0.13008
  0   308     -5.45508    0.12775
  0   309     -5.42199    0.10950

  1   306     -5.63737    0.39701
  1   307     -5.59595    0.37640
  1   308     -5.54570    0.34220
  1   309     -5.51875    0.31947



Forces in eV/Ang:
  0 O    -0.00008    0.01065    0.07461
  1 Re    0.00018    0.12432   -2.93094
  2 Re    0.00005   -0.02646    1.93968
  3 O     3.38151    0.00177   -0.49032
  4 O    -3.38156    0.00174   -0.49035
  5 O    -0.00023   -0.10098    3.49202
  6 O     0.00006    0.10528   -3.00814
  7 Re   -0.00051   -0.04462   -0.25917
  8 Re    0.00061    0.27894   -1.12430
  9 O     3.44468   -0.06581   -0.16034
 10 O    -3.44427   -0.06562   -0.15924
 11 O     0.00040    0.22320    2.73644
 12 O    -0.00110    0.01636    0.21150
 13 Re    0.00349   -0.43322    0.19592
 14 Re   -0.00496   -0.00214    0.01830
 15 O    -0.03800    0.00432    0.02944
 16 O     0.04144    0.00411    0.02818
 17 O    -0.00088   -0.12779    0.93159
 18 O     0.00288    0.00079   -0.04765
 19 Re   -0.00150   -0.06010   -0.07608
 20 Re    0.00652   -0.21240   -2.60050
 21 O    -0.07544    0.27924    0.39156
 22 O     0.07709    0.28507    0.39199
 23 O    -0.00123   -0.01467    0.03787
 24 O     0.00002    0.01811    0.12541
 25 Re    0.00009   -0.07734   -2.98221
 26 Re   -0.00009   -0.00352    2.04629
 27 O     3.38617   -0.04304   -0.45121
 28 O    -3.38615   -0.04300   -0.45128
 29 O    -0.00011    0.07925    3.41927
 30 O     0.00014   -0.02823   -3.05291
 31 Re   -0.00039   -0.03658   -0.22352
 32 Re    0.00051   -0.23470   -1.09246
 33 O     3.57189   -0.03760   -0.26881
 34 O    -3.57157   -0.03776   -0.26802
 35 O     0.00056   -0.03409    2.89695
 36 O    -0.00039   -0.15684    0.21536
 37 Re    0.00302    0.54556   -0.48286
 38 Re   -0.00499   -0.03341    0.00592
 39 O    -0.01862   -0.00859    0.03054
 40 O     0.02128   -0.00856    0.02864
 41 O     0.00190   -0.06469    0.07599
 42 O     0.00270   -0.01359   -0.00931
 43 Re    0.00266   -0.00994   -0.07615
 44 Re   -0.00112    0.13407   -0.00273
 45 O    -0.26175   -0.31827    0.29640
 46 O     0.26411   -0.32759    0.29695
 47 O    -0.00098    0.03068    0.00219
 48 O    -0.00001   -0.03175    0.11573
 49 Re   -0.00001   -0.01724   -2.93350
 50 Re   -0.00000    0.02887    1.93982
 51 O     3.38065    0.04205   -0.45260
 52 O    -3.38062    0.04204   -0.45262
 53 O    -0.00022   -0.04594    3.49908
 54 O     0.00005   -0.06795   -3.00430
 55 Re   -0.00031    0.06242   -0.16916
 56 Re    0.00125    0.07004   -0.41672
 57 O     3.42547    0.09239   -0.14959
 58 O    -3.42526    0.09238   -0.14881
 59 O     0.00020   -0.08383    2.60922
 60 O    -0.00034    0.09168   -0.07530
 61 Re    0.00118    0.04220   -0.02389
 62 Re   -0.00373   -0.00117    0.01100
 63 O     0.00851   -0.01005    0.01205
 64 O    -0.00676   -0.00957    0.01146
 65 O    -0.00124    0.07182   -0.16226
 66 O     0.00222    0.01792   -0.02606
 67 Re    0.00589   -0.00575   -0.02493
 68 Re    0.00564    0.26365    0.35086
 69 O    -0.06059   -0.03334    0.02747
 70 O     0.04563   -0.01388    0.01530
 71 O     0.00050    0.00597    0.05098
 72 N    -0.01113    0.00434   -0.03749
 73 N    -0.01774   -0.03114    0.01185
 74 O    -0.00251   -0.02073    0.00941

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.435699    2.478491   27.094455    ( 0.0000,  0.0000,  0.0000)
  73 N      3.430955    3.425144   27.663177    ( 0.0000,  0.0000,  0.0000)
  74 O      3.485240    4.229202   24.437692    ( 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  23:35:38  -4.32   +inf  -606.446577    2      1      
iter:   2  23:39:31  -2.99  -2.72  -608.514902    3      1      
iter:   3  23:43:23  -3.29  -1.86  -606.407272    3      1      
iter:   4  23:47:11  -4.02  -3.60  -606.407129    2      1      
iter:   5  23:50:49  -4.50  -3.84  -606.406737    2      1      
iter:   6  23:54:28  -4.90  -4.28  -606.406756    2      1      
iter:   7  23:58:05  -5.18  -4.45  -606.406647    2      1      
iter:   8  00:01:40  -5.46  -4.70  -606.406604    2      1      
iter:   9  00:05:26  -5.93  -4.47  -606.406613    2      1      
iter:  10  00:09:18  -6.10  -4.37  -606.406593    2      1      
iter:  11  00:13:10  -6.36  -4.79  -606.406563    2      1      
iter:  12  00:17:00  -6.60  -4.72  -606.406578    2      1      
iter:  13  00:20:51  -6.81  -4.83  -606.406562    2      1      
iter:  14  00:24:31  -7.04  -4.91  -606.406552    2      1      
iter:  15  00:28:11  -7.33  -5.13  -606.406553    2      1      
iter:  16  00:31:53  -7.45  -4.84  -606.406553    2      1      

Converged after 16 iterations.

Dipole moment: (-56.485201, -36.794646, -0.280805) |e|*Ang

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

Kinetic:       +571.522255
Potential:     -663.400571
External:        +0.000000
XC:            -540.350289
Entropy (-ST):   -1.678029
Local:          +26.661067
--------------------------
Free energy:   -607.245567
Extrapolated:  -606.406553

Fermi level: -5.42516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.46857    0.13486
  0   307     -5.45943    0.12997
  0   308     -5.45557    0.12787
  0   309     -5.42193    0.10932

  1   306     -5.63783    0.39710
  1   307     -5.59641    0.37651
  1   308     -5.54576    0.34204
  1   309     -5.51901    0.31946



Forces in eV/Ang:
  0 O    -0.00008    0.01062    0.07405
  1 Re    0.00018    0.12447   -2.93067
  2 Re    0.00005   -0.02648    1.94315
  3 O     3.38184    0.00177   -0.48995
  4 O    -3.38189    0.00175   -0.48998
  5 O    -0.00023   -0.10095    3.49281
  6 O     0.00007    0.10534   -3.00628
  7 Re   -0.00051   -0.04466   -0.25975
  8 Re    0.00061    0.27923   -1.12464
  9 O     3.44475   -0.06579   -0.16109
 10 O    -3.44433   -0.06561   -0.16000
 11 O     0.00039    0.22304    2.73758
 12 O    -0.00111    0.01630    0.21304
 13 Re    0.00355   -0.43290    0.19638
 14 Re   -0.00496   -0.00190    0.01981
 15 O    -0.03798    0.00432    0.02899
 16 O     0.04141    0.00412    0.02774
 17 O    -0.00089   -0.12740    0.93328
 18 O     0.00284    0.00039   -0.04671
 19 Re   -0.00153   -0.06025   -0.07682
 20 Re    0.00642   -0.21137   -2.59909
 21 O    -0.07565    0.27986    0.39146
 22 O     0.07739    0.28580    0.39187
 23 O    -0.00145   -0.01422    0.03677
 24 O     0.00002    0.01813    0.12486
 25 Re    0.00009   -0.07733   -2.98187
 26 Re   -0.00009   -0.00350    2.04983
 27 O     3.38648   -0.04306   -0.45083
 28 O    -3.38646   -0.04302   -0.45089
 29 O    -0.00012    0.07930    3.42019
 30 O     0.00014   -0.02828   -3.05107
 31 Re   -0.00040   -0.03655   -0.22412
 32 Re    0.00054   -0.23497   -1.09287
 33 O     3.57195   -0.03757   -0.26953
 34 O    -3.57163   -0.03774   -0.26874
 35 O     0.00056   -0.03403    2.89821
 36 O    -0.00041   -0.15642    0.21656
 37 Re    0.00294    0.54505   -0.48159
 38 Re   -0.00500   -0.03331    0.00765
 39 O    -0.01847   -0.00851    0.02984
 40 O     0.02111   -0.00845    0.02800
 41 O     0.00300   -0.06457    0.07570
 42 O     0.00267   -0.01357   -0.00898
 43 Re    0.00292   -0.01081   -0.07430
 44 Re    0.00232    0.12883    0.00377
 45 O    -0.26257   -0.31655    0.29775
 46 O     0.26402   -0.32745    0.29731
 47 O    -0.00174    0.03047    0.00161
 48 O    -0.00001   -0.03176    0.11524
 49 Re   -0.00000   -0.01740   -2.93322
 50 Re    0.00000    0.02886    1.94333
 51 O     3.38096    0.04205   -0.45223
 52 O    -3.38093    0.04204   -0.45225
 53 O    -0.00023   -0.04599    3.49988
 54 O     0.00005   -0.06787   -3.00233
 55 Re   -0.00032    0.06244   -0.16980
 56 Re    0.00125    0.07006   -0.41693
 57 O     3.42556    0.09234   -0.15043
 58 O    -3.42534    0.09234   -0.14964
 59 O     0.00020   -0.08371    2.61040
 60 O    -0.00034    0.09167   -0.07432
 61 Re    0.00103    0.04174   -0.02255
 62 Re   -0.00374   -0.00160    0.01233
 63 O     0.00854   -0.01012    0.01122
 64 O    -0.00679   -0.00968    0.01067
 65 O    -0.00121    0.07324   -0.16036
 66 O     0.00219    0.01858   -0.02542
 67 Re    0.00606   -0.00545   -0.02394
 68 Re    0.00533    0.26164    0.34779
 69 O    -0.06092   -0.03295    0.02827
 70 O     0.04497   -0.01180    0.01486
 71 O     0.00042    0.00559    0.04986
 72 N     0.04066   -0.05693   -0.03330
 73 N     0.01308   -0.05850    0.03866
 74 O     0.01158   -0.03797    0.00332

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.429676    2.475971   27.097013    ( 0.0000,  0.0000,  0.0000)
  73 N      3.437002    3.423916   27.663552    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484734    4.231477   24.437973    ( 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  00:54:45  -3.47   +inf  -606.421794    3      1      
iter:   2  00:58:19  -3.32  -2.91  -607.222159    3      1      
iter:   3  01:02:03  -3.60  -2.07  -606.410821    3      1      
iter:   4  01:05:55  -4.15  -3.23  -606.406658    3      1      
iter:   5  01:09:46  -4.69  -4.07  -606.406525    2      1      
iter:   6  01:13:39  -4.94  -4.27  -606.406418    2      1      
iter:   7  01:17:31  -5.28  -4.39  -606.406519    2      1      
iter:   8  01:21:23  -5.58  -4.52  -606.406495    2      1      
iter:   9  01:25:14  -5.82  -4.61  -606.406480    2      1      
iter:  10  01:29:05  -6.22  -4.24  -606.406494    2      1      
iter:  11  01:32:57  -6.39  -4.13  -606.406515    2      1      
iter:  12  01:36:52  -6.67  -4.42  -606.406456    2      1      
iter:  13  01:40:43  -6.97  -4.66  -606.406470    2      1      
iter:  14  01:44:24  -7.26  -4.91  -606.406481    2      1      
iter:  15  01:48:04  -7.46  -4.93  -606.406480    2      1      

Converged after 15 iterations.

Dipole moment: (-56.485284, -36.795041, -0.280661) |e|*Ang

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

Kinetic:       +571.447329
Potential:     -663.335643
External:        +0.000000
XC:            -540.339375
Entropy (-ST):   -1.678056
Local:          +26.660237
--------------------------
Free energy:   -607.245508
Extrapolated:  -606.406480

Fermi level: -5.42510

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.46837    0.13478
  0   307     -5.45954    0.13006
  0   308     -5.45533    0.12778
  0   309     -5.42213    0.10946

  1   306     -5.63760    0.39703
  1   307     -5.59616    0.37641
  1   308     -5.54586    0.34217
  1   309     -5.51895    0.31947



Forces in eV/Ang:
  0 O    -0.00008    0.01065    0.07504
  1 Re    0.00017    0.12417   -2.93120
  2 Re    0.00005   -0.02649    1.94100
  3 O     3.38162    0.00177   -0.49032
  4 O    -3.38167    0.00175   -0.49035
  5 O    -0.00023   -0.10098    3.49211
  6 O     0.00008    0.10528   -3.00638
  7 Re   -0.00052   -0.04469   -0.25937
  8 Re    0.00061    0.27903   -1.12533
  9 O     3.44456   -0.06583   -0.16078
 10 O    -3.44414   -0.06564   -0.15969
 11 O     0.00039    0.22322    2.73644
 12 O    -0.00111    0.01627    0.21160
 13 Re    0.00358   -0.43327    0.19505
 14 Re   -0.00496   -0.00200    0.01726
 15 O    -0.03819    0.00427    0.02851
 16 O     0.04162    0.00407    0.02725
 17 O    -0.00092   -0.12715    0.93173
 18 O     0.00284    0.00056   -0.04774
 19 Re   -0.00160   -0.06020   -0.07718
 20 Re    0.00607   -0.20884   -2.59726
 21 O    -0.07498    0.27947    0.39130
 22 O     0.07687    0.28544    0.39144
 23 O    -0.00196   -0.01460    0.03810
 24 O     0.00002    0.01806    0.12575
 25 Re    0.00010   -0.07721   -2.98251
 26 Re   -0.00009   -0.00350    2.04755
 27 O     3.38629   -0.04305   -0.45119
 28 O    -3.38627   -0.04301   -0.45126
 29 O    -0.00012    0.07918    3.41954
 30 O     0.00014   -0.02826   -3.05102
 31 Re   -0.00041   -0.03656   -0.22378
 32 Re    0.00056   -0.23465   -1.09355
 33 O     3.57185   -0.03758   -0.26925
 34 O    -3.57153   -0.03776   -0.26846
 35 O     0.00056   -0.03405    2.89714
 36 O    -0.00041   -0.15659    0.21510
 37 Re    0.00287    0.54424   -0.48472
 38 Re   -0.00499   -0.03341    0.00462
 39 O    -0.01885   -0.00856    0.02981
 40 O     0.02148   -0.00849    0.02797
 41 O     0.00320   -0.06378    0.07658
 42 O     0.00260   -0.01342   -0.00982
 43 Re    0.00323   -0.01022   -0.07602
 44 Re    0.00204    0.12728    0.02488
 45 O    -0.26304   -0.31384    0.30059
 46 O     0.26418   -0.32579    0.29892
 47 O    -0.00218    0.03073    0.00143
 48 O    -0.00001   -0.03173    0.11605
 49 Re   -0.00000   -0.01724   -2.93379
 50 Re   -0.00000    0.02888    1.94112
 51 O     3.38076    0.04205   -0.45258
 52 O    -3.38072    0.04203   -0.45261
 53 O    -0.00023   -0.04583    3.49927
 54 O     0.00005   -0.06789   -3.00247
 55 Re   -0.00033    0.06243   -0.16933
 56 Re    0.00124    0.06991   -0.41783
 57 O     3.42539    0.09239   -0.15002
 58 O    -3.42517    0.09240   -0.14924
 59 O     0.00019   -0.08388    2.60933
 60 O    -0.00033    0.09174   -0.07585
 61 Re    0.00089    0.04207   -0.02334
 62 Re   -0.00373   -0.00131    0.00967
 63 O     0.00832   -0.01000    0.01104
 64 O    -0.00657   -0.00957    0.01051
 65 O    -0.00121    0.07267   -0.16287
 66 O     0.00220    0.01811   -0.02583
 67 Re    0.00628   -0.00582   -0.02460
 68 Re    0.00503    0.26178    0.34591
 69 O    -0.05901   -0.03217    0.02547
 70 O     0.04262   -0.00992    0.01083
 71 O     0.00023    0.00566    0.05026
 72 N     0.03829   -0.07449   -0.09362
 73 N    -0.01773   -0.05430   -0.00438
 74 O     0.01360   -0.04172   -0.02021

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.432416    2.478594   27.097148    ( 0.0000,  0.0000,  0.0000)
  73 N      3.434755    3.425994   27.664392    ( 0.0000,  0.0000,  0.0000)
  74 O      3.485352    4.229369   24.437941    ( 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  02:20:52  -4.01   +inf  -606.438309    2      1      
iter:   2  02:24:45  -3.08  -2.77  -608.096245    3      1      
iter:   3  02:28:36  -3.35  -1.91  -606.406918    3      1      
iter:   4  02:32:27  -4.10  -3.65  -606.406923    2      1      
iter:   5  02:36:19  -4.57  -3.90  -606.406588    2      1      
iter:   6  02:40:10  -4.95  -4.22  -606.406534    2      1      
iter:   7  02:44:00  -5.23  -4.42  -606.406375    2      1      
iter:   8  02:47:40  -5.51  -4.65  -606.406370    2      1      
iter:   9  02:51:18  -6.01  -4.32  -606.406367    2      1      
iter:  10  02:54:52  -6.17  -4.29  -606.406370    2      1      
iter:  11  02:58:29  -6.45  -4.56  -606.406308    2      1      
iter:  12  03:02:15  -6.66  -4.54  -606.406333    2      1      
iter:  13  03:06:07  -6.82  -4.75  -606.406316    2      1      
iter:  14  03:09:49  -7.02  -4.90  -606.406312    2      1      
iter:  15  03:13:21  -7.37  -4.72  -606.406318    2      1      
iter:  16  03:16:47  -7.42  -4.61  -606.406317    2      1      

Converged after 16 iterations.

Dipole moment: (-56.485187, -36.794758, -0.281332) |e|*Ang

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

Kinetic:       +571.511060
Potential:     -663.390343
External:        +0.000000
XC:            -540.349509
Entropy (-ST):   -1.678058
Local:          +26.661503
--------------------------
Free energy:   -607.245347
Extrapolated:  -606.406317

Fermi level: -5.42563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.46907    0.13487
  0   307     -5.45990    0.12997
  0   308     -5.45607    0.12789
  0   309     -5.42238    0.10930

  1   306     -5.63828    0.39709
  1   307     -5.59689    0.37652
  1   308     -5.54622    0.34203
  1   309     -5.51948    0.31946



Forces in eV/Ang:
  0 O    -0.00008    0.01064    0.07424
  1 Re    0.00018    0.12449   -2.93076
  2 Re    0.00005   -0.02649    1.94340
  3 O     3.38175    0.00177   -0.48994
  4 O    -3.38181    0.00175   -0.48997
  5 O    -0.00023   -0.10095    3.49267
  6 O     0.00007    0.10534   -3.00639
  7 Re   -0.00052   -0.04466   -0.25979
  8 Re    0.00061    0.27926   -1.12496
  9 O     3.44481   -0.06578   -0.16118
 10 O    -3.44439   -0.06559   -0.16009
 11 O     0.00039    0.22303    2.73774
 12 O    -0.00110    0.01628    0.21322
 13 Re    0.00355   -0.43295    0.19628
 14 Re   -0.00497   -0.00188    0.01954
 15 O    -0.03798    0.00431    0.02884
 16 O     0.04142    0.00410    0.02758
 17 O    -0.00084   -0.12740    0.93333
 18 O     0.00285    0.00033   -0.04650
 19 Re   -0.00148   -0.06025   -0.07661
 20 Re    0.00619   -0.21213   -2.60026
 21 O    -0.07566    0.27990    0.39168
 22 O     0.07743    0.28583    0.39212
 23 O    -0.00141   -0.01421    0.03655
 24 O     0.00002    0.01813    0.12504
 25 Re    0.00009   -0.07733   -2.98196
 26 Re   -0.00009   -0.00350    2.05007
 27 O     3.38639   -0.04305   -0.45081
 28 O    -3.38638   -0.04301   -0.45087
 29 O    -0.00012    0.07930    3.42006
 30 O     0.00014   -0.02829   -3.05115
 31 Re   -0.00040   -0.03654   -0.22416
 32 Re    0.00054   -0.23500   -1.09317
 33 O     3.57199   -0.03757   -0.26962
 34 O    -3.57167   -0.03774   -0.26883
 35 O     0.00056   -0.03403    2.89841
 36 O    -0.00040   -0.15633    0.21682
 37 Re    0.00297    0.54498   -0.48179
 38 Re   -0.00500   -0.03329    0.00735
 39 O    -0.01851   -0.00848    0.02968
 40 O     0.02115   -0.00843    0.02781
 41 O     0.00271   -0.06445    0.07680
 42 O     0.00267   -0.01354   -0.00888
 43 Re    0.00301   -0.01097   -0.07377
 44 Re    0.00091    0.13405    0.01250
 45 O    -0.26233   -0.31686    0.29750
 46 O     0.26400   -0.32740    0.29737
 47 O    -0.00148    0.03051    0.00134
 48 O    -0.00001   -0.03177    0.11544
 49 Re   -0.00001   -0.01742   -2.93331
 50 Re   -0.00000    0.02886    1.94359
 51 O     3.38088    0.04205   -0.45221
 52 O    -3.38085    0.04203   -0.45224
 53 O    -0.00022   -0.04599    3.49971
 54 O     0.00005   -0.06787   -3.00245
 55 Re   -0.00032    0.06242   -0.16981
 56 Re    0.00125    0.07004   -0.41722
 57 O     3.42560    0.09233   -0.15051
 58 O    -3.42539    0.09233   -0.14973
 59 O     0.00020   -0.08368    2.61058
 60 O    -0.00034    0.09167   -0.07419
 61 Re    0.00106    0.04186   -0.02257
 62 Re   -0.00374   -0.00166    0.01209
 63 O     0.00850   -0.01013    0.01107
 64 O    -0.00675   -0.00967    0.01050
 65 O    -0.00121    0.07342   -0.15998
 66 O     0.00220    0.01868   -0.02524
 67 Re    0.00608   -0.00551   -0.02330
 68 Re    0.00538    0.26056    0.34888
 69 O    -0.06107   -0.03292    0.02835
 70 O     0.04537   -0.01218    0.01525
 71 O     0.00044    0.00556    0.04972
 72 N     0.03593   -0.06705   -0.03905
 73 N     0.00471   -0.03942    0.05251
 74 O     0.00784   -0.02673   -0.00659

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.439611    2.484900   27.098526    ( 0.0000,  0.0000,  0.0000)
  73 N      3.429406    3.431118   27.667359    ( 0.0000,  0.0000,  0.0000)
  74 O      3.487073    4.224296   24.437939    ( 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  03:25:38  -3.26   +inf  -606.416463    3      1      
iter:   2  03:29:30  -3.47  -3.00  -606.877741    3      1      
iter:   3  03:33:20  -3.75  -2.18  -606.411940    3      1      
iter:   4  03:37:11  -4.21  -3.17  -606.407009    3      1      
iter:   5  03:41:02  -4.58  -4.05  -606.406600    2      1      
iter:   6  03:44:45  -4.80  -4.16  -606.406466    1      1      
iter:   7  03:48:23  -5.49  -4.25  -606.406621    2      1      
iter:   8  03:51:59  -5.60  -4.54  -606.406851    2      1      
iter:   9  03:55:33  -6.07  -3.82  -606.406702    2      1      
iter:  10  03:59:09  -6.13  -3.91  -606.406807    2      1      
iter:  11  04:02:53  -6.30  -4.17  -606.406668    2      1      
iter:  12  04:06:44  -6.58  -4.59  -606.406656    2      1      
iter:  13  04:10:37  -6.94  -4.61  -606.406643    2      1      
iter:  14  04:14:28  -7.22  -4.84  -606.406632    2      1      
iter:  15  04:18:07  -7.60  -4.82  -606.406617    2      1      

Converged after 15 iterations.

Dipole moment: (-56.485098, -36.794165, -0.281468) |e|*Ang

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

Kinetic:       +571.608971
Potential:     -663.477328
External:        +0.000000
XC:            -540.363510
Entropy (-ST):   -1.678075
Local:          +26.664288
--------------------------
Free energy:   -607.245654
Extrapolated:  -606.406617

Fermi level: -5.42541

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.46878    0.13483
  0   307     -5.45952    0.12988
  0   308     -5.45579    0.12786
  0   309     -5.42204    0.10924

  1   306     -5.63835    0.39721
  1   307     -5.59675    0.37657
  1   308     -5.54593    0.34197
  1   309     -5.51923    0.31944



Forces in eV/Ang:
  0 O    -0.00009    0.01060    0.07383
  1 Re    0.00019    0.12469   -2.92918
  2 Re    0.00005   -0.02649    1.94302
  3 O     3.38212    0.00176   -0.48930
  4 O    -3.38218    0.00174   -0.48933
  5 O    -0.00023   -0.10097    3.49448
  6 O     0.00006    0.10545   -3.00354
  7 Re   -0.00051   -0.04461   -0.25762
  8 Re    0.00061    0.27920   -1.12322
  9 O     3.44461   -0.06581   -0.16014
 10 O    -3.44421   -0.06562   -0.15905
 11 O     0.00040    0.22315    2.73646
 12 O    -0.00110    0.01594    0.21130
 13 Re    0.00347   -0.43263    0.19682
 14 Re   -0.00500   -0.00183    0.01915
 15 O    -0.03805    0.00430    0.02958
 16 O     0.04152    0.00408    0.02834
 17 O    -0.00081   -0.12778    0.93293
 18 O     0.00290    0.00016   -0.04664
 19 Re   -0.00144   -0.05993   -0.07707
 20 Re    0.00720   -0.21483   -2.60411
 21 O    -0.07575    0.27952    0.39167
 22 O     0.07717    0.28535    0.39260
 23 O    -0.00076   -0.01454    0.03657
 24 O     0.00002    0.01813    0.12473
 25 Re    0.00009   -0.07746   -2.98033
 26 Re   -0.00009   -0.00355    2.04959
 27 O     3.38677   -0.04304   -0.45020
 28 O    -3.38675   -0.04300   -0.45026
 29 O    -0.00010    0.07935    3.42157
 30 O     0.00014   -0.02825   -3.04841
 31 Re   -0.00038   -0.03650   -0.22197
 32 Re    0.00048   -0.23512   -1.09157
 33 O     3.57182   -0.03762   -0.26859
 34 O    -3.57150   -0.03777   -0.26780
 35 O     0.00055   -0.03411    2.89734
 36 O    -0.00040   -0.15635    0.21554
 37 Re    0.00324    0.54658   -0.47988
 38 Re   -0.00504   -0.03333    0.00629
 39 O    -0.01866   -0.00862    0.03034
 40 O     0.02133   -0.00863    0.02843
 41 O     0.00183   -0.06678    0.07491
 42 O     0.00290   -0.01375   -0.00947
 43 Re    0.00178   -0.01059   -0.07424
 44 Re    0.00144    0.13649   -0.00920
 45 O    -0.26067   -0.32170    0.29141
 46 O     0.26362   -0.32894    0.29441
 47 O    -0.00060    0.03076    0.00166
 48 O    -0.00001   -0.03172    0.11511
 49 Re   -0.00002   -0.01749   -2.93172
 50 Re   -0.00000    0.02892    1.94321
 51 O     3.38127    0.04205   -0.45159
 52 O    -3.38124    0.04204   -0.45161
 53 O    -0.00022   -0.04609    3.50119
 54 O     0.00004   -0.06810   -2.99979
 55 Re   -0.00031    0.06232   -0.16772
 56 Re    0.00126    0.07024   -0.41602
 57 O     3.42534    0.09242   -0.14937
 58 O    -3.42513    0.09240   -0.14858
 59 O     0.00020   -0.08375    2.60936
 60 O    -0.00039    0.09164   -0.07517
 61 Re    0.00153    0.04215   -0.02463
 62 Re   -0.00377   -0.00165    0.01170
 63 O     0.00851   -0.01002    0.01209
 64 O    -0.00678   -0.00949    0.01145
 65 O    -0.00127    0.07252   -0.16034
 66 O     0.00224    0.01868   -0.02552
 67 Re    0.00512   -0.00576   -0.02480
 68 Re    0.00640    0.26392    0.35122
 69 O    -0.06340   -0.03487    0.03147
 70 O     0.04918   -0.01754    0.02189
 71 O     0.00077    0.00560    0.05059
 72 N    -0.01051   -0.09806    0.01834
 73 N     0.00108    0.02378    0.08847
 74 O     0.00089   -0.01181    0.02096

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.436009    2.482648   27.100019    ( 0.0000,  0.0000,  0.0000)
  73 N      3.432720    3.430012   27.667532    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486671    4.226095   24.438139    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:54:19  -3.78   +inf  -606.513213    3      1      
iter:   2  04:57:52  -2.52  -2.51  -611.712010    3      1      
iter:   3  05:01:28  -2.88  -1.68  -606.410969    3      1      
iter:   4  05:05:19  -3.61  -3.16  -606.409384    3      1      
iter:   5  05:09:10  -4.03  -3.39  -606.406834    3      1      
iter:   6  05:13:03  -4.42  -3.89  -606.406769    2      1      
iter:   7  05:16:56  -4.71  -4.11  -606.406659    2      1      
iter:   8  05:20:47  -5.06  -4.36  -606.406567    2      1      
iter:   9  05:24:38  -5.33  -4.45  -606.406569    2      1      
iter:  10  05:28:30  -5.71  -4.28  -606.406508    2      1      
iter:  11  05:32:21  -6.00  -4.41  -606.406481    2      1      
iter:  12  05:36:14  -6.19  -4.56  -606.406501    2      1      
iter:  13  05:40:07  -6.38  -4.72  -606.406480    2      1      
iter:  14  05:43:59  -6.66  -4.85  -606.406504    2      1      
iter:  15  05:47:51  -6.82  -4.84  -606.406506    2      1      
iter:  16  05:51:42  -7.15  -4.88  -606.406503    2      1      
iter:  17  05:55:13  -7.21  -4.69  -606.406507    2      1      
iter:  18  05:58:37  -7.44  -5.11  -606.406508    2      1      

Converged after 18 iterations.

Dipole moment: (-56.485323, -36.794386, -0.281152) |e|*Ang

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

Kinetic:       +571.475543
Potential:     -663.361498
External:        +0.000000
XC:            -540.344864
Entropy (-ST):   -1.678057
Local:          +26.663340
--------------------------
Free energy:   -607.245537
Extrapolated:  -606.406508

Fermi level: -5.42571

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.46903    0.13481
  0   307     -5.46006    0.13001
  0   308     -5.45603    0.12782
  0   309     -5.42260    0.10938

  1   306     -5.63833    0.39708
  1   307     -5.59686    0.37646
  1   308     -5.54641    0.34211
  1   309     -5.51957    0.31947



Forces in eV/Ang:
  0 O    -0.00009    0.01067    0.07444
  1 Re    0.00018    0.12448   -2.93077
  2 Re    0.00005   -0.02646    1.94009
  3 O     3.38187    0.00176   -0.49049
  4 O    -3.38193    0.00173   -0.49052
  5 O    -0.00023   -0.10110    3.49248
  6 O     0.00006    0.10536   -3.00693
  7 Re   -0.00051   -0.04468   -0.25901
  8 Re    0.00061    0.27910   -1.12423
  9 O     3.44467   -0.06580   -0.16025
 10 O    -3.44426   -0.06561   -0.15916
 11 O     0.00039    0.22315    2.73703
 12 O    -0.00111    0.01619    0.21193
 13 Re    0.00350   -0.43301    0.19630
 14 Re   -0.00499   -0.00194    0.01888
 15 O    -0.03799    0.00431    0.02919
 16 O     0.04144    0.00410    0.02795
 17 O    -0.00089   -0.12775    0.93247
 18 O     0.00290    0.00072   -0.04683
 19 Re   -0.00153   -0.06035   -0.07607
 20 Re    0.00720   -0.21127   -2.59977
 21 O    -0.07568    0.27930    0.39159
 22 O     0.07723    0.28518    0.39226
 23 O    -0.00132   -0.01464    0.03725
 24 O     0.00002    0.01809    0.12528
 25 Re    0.00009   -0.07740   -2.98201
 26 Re   -0.00009   -0.00355    2.04672
 27 O     3.38652   -0.04304   -0.45136
 28 O    -3.38650   -0.04300   -0.45143
 29 O    -0.00011    0.07933    3.41964
 30 O     0.00015   -0.02824   -3.05162
 31 Re   -0.00039   -0.03649   -0.22336
 32 Re    0.00050   -0.23486   -1.09243
 33 O     3.57182   -0.03761   -0.26870
 34 O    -3.57151   -0.03776   -0.26792
 35 O     0.00055   -0.03412    2.89778
 36 O    -0.00041   -0.15666    0.21594
 37 Re    0.00317    0.54603   -0.48129
 38 Re   -0.00504   -0.03339    0.00633
 39 O    -0.01861   -0.00848    0.03037
 40 O     0.02127   -0.00847    0.02847
 41 O     0.00247   -0.06626    0.07589
 42 O     0.00285   -0.01386   -0.00919
 43 Re    0.00181   -0.01031   -0.07455
 44 Re    0.00388    0.12838    0.01096
 45 O    -0.26151   -0.31918    0.29445
 46 O     0.26391   -0.32774    0.29610
 47 O    -0.00149    0.03052    0.00160
 48 O    -0.00001   -0.03174    0.11563
 49 Re   -0.00001   -0.01734   -2.93332
 50 Re   -0.00000    0.02889    1.94025
 51 O     3.38102    0.04205   -0.45275
 52 O    -3.38099    0.04204   -0.45278
 53 O    -0.00022   -0.04591    3.49926
 54 O     0.00004   -0.06800   -3.00314
 55 Re   -0.00031    0.06237   -0.16900
 56 Re    0.00126    0.07005   -0.41668
 57 O     3.42539    0.09239   -0.14949
 58 O    -3.42518    0.09237   -0.14871
 59 O     0.00019   -0.08374    2.61000
 60 O    -0.00039    0.09153   -0.07484
 61 Re    0.00140    0.04211   -0.02424
 62 Re   -0.00376   -0.00150    0.01125
 63 O     0.00845   -0.01013    0.01188
 64 O    -0.00672   -0.00963    0.01126
 65 O    -0.00128    0.07213   -0.16129
 66 O     0.00225    0.01823   -0.02569
 67 Re    0.00509   -0.00540   -0.02464
 68 Re    0.00618    0.26473    0.34922
 69 O    -0.06176   -0.03395    0.02925
 70 O     0.04693   -0.01529    0.01839
 71 O     0.00055    0.00602    0.05072
 72 N     0.06432   -0.02155   -0.00619
 73 N    -0.00980   -0.01517    0.04780
 74 O     0.01025   -0.04582    0.00121

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.430961    2.480136   27.102622    ( 0.0000,  0.0000,  0.0000)
  73 N      3.438466    3.428340   27.668264    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486194    4.228166   24.438392    ( 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  06:10:27  -3.56   +inf  -606.405912    2      1      
iter:   2  06:14:20  -4.20  -3.88  -606.412439    2      1      
iter:   3  06:18:12  -4.57  -3.11  -606.406103    2      1      
iter:   4  06:22:03  -4.90  -4.21  -606.406093    2      1      
iter:   5  06:25:54  -5.08  -4.38  -606.406249    2      1      
iter:   6  06:29:45  -5.38  -4.45  -606.406182    2      1      
iter:   7  06:33:36  -5.70  -4.34  -606.406232    2      1      
iter:   8  06:37:29  -5.91  -4.53  -606.406133    2      1      
iter:   9  06:41:20  -6.18  -4.51  -606.406240    2      1      
iter:  10  06:45:12  -6.37  -4.07  -606.406132    2      1      
iter:  11  06:49:03  -6.77  -4.95  -606.406143    2      1      
iter:  12  06:52:53  -7.16  -5.07  -606.406139    2      1      
iter:  13  06:56:17  -7.55  -4.83  -606.406161    2      1      

Converged after 13 iterations.

Dipole moment: (-56.485404, -36.794543, -0.281738) |e|*Ang

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

Kinetic:       +571.469209
Potential:     -663.355167
External:        +0.000000
XC:            -540.343861
Entropy (-ST):   -1.678064
Local:          +26.662691
--------------------------
Free energy:   -607.245192
Extrapolated:  -606.406161

Fermi level: -5.42635

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.46975    0.13485
  0   307     -5.46068    0.13000
  0   308     -5.45677    0.12788
  0   309     -5.42315    0.10933

  1   306     -5.63895    0.39707
  1   307     -5.59757    0.37650
  1   308     -5.54699    0.34207
  1   309     -5.52022    0.31949



Forces in eV/Ang:
  0 O    -0.00008    0.01064    0.07431
  1 Re    0.00018    0.12449   -2.93139
  2 Re    0.00005   -0.02648    1.93960
  3 O     3.38173    0.00177   -0.49052
  4 O    -3.38179    0.00175   -0.49055
  5 O    -0.00023   -0.10098    3.49206
  6 O     0.00007    0.10529   -3.00750
  7 Re   -0.00052   -0.04460   -0.25856
  8 Re    0.00061    0.27919   -1.12419
  9 O     3.44488   -0.06574   -0.16041
 10 O    -3.44446   -0.06556   -0.15932
 11 O     0.00039    0.22317    2.73773
 12 O    -0.00111    0.01594    0.21265
 13 Re    0.00352   -0.43307    0.19653
 14 Re   -0.00498   -0.00184    0.01933
 15 O    -0.03806    0.00435    0.02940
 16 O     0.04151    0.00414    0.02815
 17 O    -0.00089   -0.12749    0.93362
 18 O     0.00289    0.00070   -0.04630
 19 Re   -0.00152   -0.06047   -0.07582
 20 Re    0.00677   -0.20955   -2.59646
 21 O    -0.07551    0.27957    0.39213
 22 O     0.07720    0.28548    0.39261
 23 O    -0.00167   -0.01417    0.03640
 24 O     0.00002    0.01812    0.12511
 25 Re    0.00009   -0.07732   -2.98260
 26 Re   -0.00009   -0.00351    2.04624
 27 O     3.38638   -0.04304   -0.45139
 28 O    -3.38636   -0.04300   -0.45146
 29 O    -0.00011    0.07926    3.41939
 30 O     0.00015   -0.02824   -3.05224
 31 Re   -0.00039   -0.03659   -0.22293
 32 Re    0.00051   -0.23490   -1.09238
 33 O     3.57203   -0.03760   -0.26886
 34 O    -3.57172   -0.03776   -0.26807
 35 O     0.00055   -0.03409    2.89833
 36 O    -0.00041   -0.15627    0.21664
 37 Re    0.00309    0.54524   -0.48102
 38 Re   -0.00502   -0.03349    0.00729
 39 O    -0.01865   -0.00857    0.03050
 40 O     0.02131   -0.00855    0.02861
 41 O     0.00262   -0.06519    0.07753
 42 O     0.00279   -0.01372   -0.00904
 43 Re    0.00217   -0.01073   -0.07273
 44 Re    0.00374    0.12821    0.03149
 45 O    -0.26219   -0.31717    0.29731
 46 O     0.26429   -0.32665    0.29790
 47 O    -0.00180    0.03027    0.00128
 48 O    -0.00001   -0.03177    0.11549
 49 Re   -0.00001   -0.01743   -2.93396
 50 Re   -0.00000    0.02886    1.93979
 51 O     3.38087    0.04204   -0.45279
 52 O    -3.38084    0.04203   -0.45282
 53 O    -0.00022   -0.04591    3.49904
 54 O     0.00004   -0.06790   -3.00364
 55 Re   -0.00032    0.06240   -0.16859
 56 Re    0.00125    0.06998   -0.41647
 57 O     3.42562    0.09233   -0.14968
 58 O    -3.42541    0.09232   -0.14889
 59 O     0.00020   -0.08376    2.61057
 60 O    -0.00038    0.09161   -0.07427
 61 Re    0.00126    0.04220   -0.02271
 62 Re   -0.00375   -0.00153    0.01186
 63 O     0.00842   -0.01010    0.01181
 64 O    -0.00669   -0.00961    0.01121
 65 O    -0.00127    0.07297   -0.16014
 66 O     0.00225    0.01858   -0.02513
 67 Re    0.00534   -0.00534   -0.02312
 68 Re    0.00587    0.26183    0.34864
 69 O    -0.06081   -0.03308    0.02804
 70 O     0.04557   -0.01347    0.01608
 71 O     0.00043    0.00576    0.04957
 72 N     0.07131   -0.04564   -0.04792
 73 N    -0.01624    0.01159    0.04488
 74 O     0.01128   -0.04793   -0.02340

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.426092    2.478434   27.106095    ( 0.0000,  0.0000,  0.0000)
  73 N      3.444395    3.427681   27.669753    ( 0.0000,  0.0000,  0.0000)
  74 O      3.485876    4.229658   24.438458    ( 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  07:42:41  -3.55   +inf  -606.413258    3      1      
iter:   2  07:46:34  -3.68  -3.11  -606.649983    3      1      
iter:   3  07:50:25  -3.93  -2.33  -606.420167    3      1      
iter:   4  07:54:15  -4.34  -2.97  -606.406241    3      1      
iter:   5  07:57:53  -4.85  -4.31  -606.406099    2      1      
iter:   6  08:01:27  -5.12  -4.32  -606.406082    2      1      
iter:   7  08:05:02  -5.41  -4.39  -606.406161    2      1      
iter:   8  08:08:36  -5.66  -4.54  -606.406158    2      1      
iter:   9  08:12:12  -6.03  -4.52  -606.406166    2      1      
iter:  10  08:15:58  -6.30  -4.55  -606.406117    2      1      
iter:  11  08:19:50  -6.57  -4.63  -606.406150    2      1      
iter:  12  08:23:42  -7.03  -4.80  -606.406151    2      1      
iter:  13  08:27:34  -7.18  -4.91  -606.406158    2      1      
iter:  14  08:31:20  -7.34  -5.12  -606.406165    2      1      
iter:  15  08:35:00  -7.74  -5.09  -606.406166    2      1      

Converged after 15 iterations.

Dipole moment: (-56.485463, -36.794627, -0.282005) |e|*Ang

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

Kinetic:       +571.431388
Potential:     -663.322998
External:        +0.000000
XC:            -540.337942
Entropy (-ST):   -1.678085
Local:          +26.662429
--------------------------
Free energy:   -607.245208
Extrapolated:  -606.406166

Fermi level: -5.42644

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.46984    0.13485
  0   307     -5.46063    0.12992
  0   308     -5.45684    0.12787
  0   309     -5.42314    0.10928

  1   306     -5.63926    0.39716
  1   307     -5.59773    0.37654
  1   308     -5.54700    0.34200
  1   309     -5.52029    0.31946



Forces in eV/Ang:
  0 O    -0.00008    0.01060    0.07398
  1 Re    0.00018    0.12443   -2.93074
  2 Re    0.00005   -0.02649    1.94056
  3 O     3.38209    0.00177   -0.49024
  4 O    -3.38214    0.00175   -0.49027
  5 O    -0.00023   -0.10095    3.49316
  6 O     0.00007    0.10540   -3.00565
  7 Re   -0.00052   -0.04465   -0.25852
  8 Re    0.00061    0.27927   -1.12418
  9 O     3.44468   -0.06578   -0.16052
 10 O    -3.44426   -0.06559   -0.15943
 11 O     0.00039    0.22314    2.73707
 12 O    -0.00111    0.01620    0.21207
 13 Re    0.00354   -0.43301    0.19709
 14 Re   -0.00498   -0.00165    0.01984
 15 O    -0.03805    0.00429    0.02956
 16 O     0.04150    0.00408    0.02830
 17 O    -0.00079   -0.12689    0.93325
 18 O     0.00288    0.00040   -0.04702
 19 Re   -0.00139   -0.06031   -0.07673
 20 Re    0.00618   -0.21114   -2.59779
 21 O    -0.07560    0.27957    0.39212
 22 O     0.07735    0.28555    0.39267
 23 O    -0.00164   -0.01454    0.03701
 24 O     0.00002    0.01811    0.12475
 25 Re    0.00009   -0.07727   -2.98193
 26 Re   -0.00009   -0.00351    2.04712
 27 O     3.38675   -0.04304   -0.45112
 28 O    -3.38673   -0.04300   -0.45118
 29 O    -0.00011    0.07923    3.42051
 30 O     0.00014   -0.02827   -3.05042
 31 Re   -0.00040   -0.03651   -0.22289
 32 Re    0.00053   -0.23495   -1.09238
 33 O     3.57189   -0.03761   -0.26895
 34 O    -3.57157   -0.03777   -0.26817
 35 O     0.00056   -0.03407    2.89778
 36 O    -0.00040   -0.15618    0.21580
 37 Re    0.00307    0.54442   -0.48125
 38 Re   -0.00501   -0.03344    0.00705
 39 O    -0.01881   -0.00861    0.03056
 40 O     0.02146   -0.00858    0.02868
 41 O     0.00267   -0.06483    0.07791
 42 O     0.00276   -0.01365   -0.00985
 43 Re    0.00268   -0.01078   -0.07378
 44 Re    0.00265    0.13237    0.03622
 45 O    -0.26202   -0.31627    0.29746
 46 O     0.26397   -0.32616    0.29787
 47 O    -0.00162    0.03064    0.00129
 48 O    -0.00001   -0.03173    0.11510
 49 Re   -0.00001   -0.01743   -2.93332
 50 Re   -0.00000    0.02888    1.94070
 51 O     3.38123    0.04204   -0.45252
 52 O    -3.38119    0.04203   -0.45254
 53 O    -0.00022   -0.04592    3.50017
 54 O     0.00004   -0.06798   -3.00185
 55 Re   -0.00032    0.06236   -0.16851
 56 Re    0.00125    0.06999   -0.41645
 57 O     3.42544    0.09238   -0.14974
 58 O    -3.42523    0.09237   -0.14896
 59 O     0.00020   -0.08378    2.61001
 60 O    -0.00036    0.09156   -0.07486
 61 Re    0.00119    0.04247   -0.02220
 62 Re   -0.00375   -0.00174    0.01195
 63 O     0.00842   -0.00996    0.01187
 64 O    -0.00668   -0.00948    0.01127
 65 O    -0.00124    0.07343   -0.16092
 66 O     0.00223    0.01868   -0.02566
 67 Re    0.00567   -0.00577   -0.02333
 68 Re    0.00566    0.26065    0.34795
 69 O    -0.06055   -0.03238    0.02727
 70 O     0.04512   -0.01239    0.01495
 71 O     0.00045    0.00568    0.04962
 72 N    -0.00887   -0.10975   -0.00456
 73 N     0.01301    0.00835    0.05772
 74 O     0.01004   -0.03647   -0.03025

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.427821    2.481440   27.109102    ( 0.0000,  0.0000,  0.0000)
  73 N      3.443194    3.431343   27.672213    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486716    4.227188   24.438496    ( 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  09:10:42  -3.90   +inf  -606.441474    3      1      
iter:   2  09:14:18  -3.01  -2.74  -608.296063    3      1      
iter:   3  09:17:54  -3.35  -1.89  -606.407441    3      1      
iter:   4  09:21:45  -4.10  -3.62  -606.406448    2      1      
iter:   5  09:25:36  -4.57  -3.85  -606.406543    2      1      
iter:   6  09:29:28  -4.89  -4.08  -606.406219    2      1      
iter:   7  09:33:20  -5.18  -4.50  -606.406205    2      1      
iter:   8  09:37:11  -5.59  -4.62  -606.406198    2      1      
iter:   9  09:41:03  -5.82  -4.57  -606.406224    2      1      
iter:  10  09:44:55  -6.21  -4.30  -606.406182    2      1      
iter:  11  09:48:40  -6.47  -4.60  -606.406246    2      1      
iter:  12  09:52:25  -6.55  -4.41  -606.406171    2      1      
iter:  13  09:56:10  -6.76  -4.79  -606.406185    2      1      
iter:  14  09:59:56  -7.08  -4.91  -606.406183    2      1      
iter:  15  10:03:42  -6.99  -4.90  -606.406212    2      1      
iter:  16  10:07:28  -7.40  -4.38  -606.406171    2      1      

Converged after 16 iterations.

Dipole moment: (-56.485455, -36.794523, -0.282009) |e|*Ang

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

Kinetic:       +571.410752
Potential:     -663.308334
External:        +0.000000
XC:            -540.333517
Entropy (-ST):   -1.678145
Local:          +26.664000
--------------------------
Free energy:   -607.245244
Extrapolated:  -606.406171

Fermi level: -5.42620

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.46951    0.13480
  0   307     -5.46046    0.12996
  0   308     -5.45649    0.12781
  0   309     -5.42304    0.10935

  1   306     -5.63895    0.39713
  1   307     -5.59737    0.37647
  1   308     -5.54684    0.34207
  1   309     -5.52004    0.31945



Forces in eV/Ang:
  0 O    -0.00009    0.01066    0.07415
  1 Re    0.00018    0.12444   -2.92983
  2 Re    0.00005   -0.02648    1.94216
  3 O     3.38203    0.00176   -0.48963
  4 O    -3.38208    0.00174   -0.48966
  5 O    -0.00023   -0.10109    3.49321
  6 O     0.00006    0.10539   -3.00453
  7 Re   -0.00052   -0.04465   -0.25734
  8 Re    0.00061    0.27909   -1.12333
  9 O     3.44451   -0.06583   -0.15970
 10 O    -3.44410   -0.06564   -0.15861
 11 O     0.00040    0.22316    2.73690
 12 O    -0.00111    0.01638    0.21181
 13 Re    0.00350   -0.43287    0.19637
 14 Re   -0.00500   -0.00191    0.01870
 15 O    -0.03804    0.00426    0.02940
 16 O     0.04150    0.00404    0.02816
 17 O    -0.00078   -0.12768    0.93218
 18 O     0.00289    0.00044   -0.04697
 19 Re   -0.00143   -0.06030   -0.07645
 20 Re    0.00670   -0.21193   -2.60058
 21 O    -0.07558    0.27931    0.39147
 22 O     0.07719    0.28521    0.39221
 23 O    -0.00140   -0.01467    0.03752
 24 O     0.00002    0.01808    0.12500
 25 Re    0.00009   -0.07735   -2.98104
 26 Re   -0.00009   -0.00354    2.04875
 27 O     3.38668   -0.04304   -0.45052
 28 O    -3.38666   -0.04300   -0.45058
 29 O    -0.00011    0.07933    3.42046
 30 O     0.00015   -0.02825   -3.04930
 31 Re   -0.00039   -0.03654   -0.22172
 32 Re    0.00050   -0.23488   -1.09162
 33 O     3.57169   -0.03761   -0.26818
 34 O    -3.57137   -0.03776   -0.26740
 35 O     0.00055   -0.03410    2.89769
 36 O    -0.00040   -0.15681    0.21584
 37 Re    0.00320    0.54584   -0.48171
 38 Re   -0.00503   -0.03332    0.00609
 39 O    -0.01873   -0.00851    0.03042
 40 O     0.02139   -0.00851    0.02852
 41 O     0.00222   -0.06581    0.07703
 42 O     0.00285   -0.01368   -0.00951
 43 Re    0.00204   -0.01004   -0.07477
 44 Re    0.00242    0.13509    0.02737
 45 O    -0.26130   -0.31878    0.29484
 46 O     0.26391   -0.32701    0.29681
 47 O    -0.00115    0.03066    0.00157
 48 O    -0.00000   -0.03175    0.11533
 49 Re   -0.00002   -0.01734   -2.93236
 50 Re   -0.00000    0.02890    1.94228
 51 O     3.38118    0.04205   -0.45191
 52 O    -3.38114    0.04204   -0.45193
 53 O    -0.00022   -0.04594    3.50013
 54 O     0.00004   -0.06803   -3.00073
 55 Re   -0.00031    0.06240   -0.16740
 56 Re    0.00125    0.07011   -0.41607
 57 O     3.42524    0.09243   -0.14896
 58 O    -3.42503    0.09241   -0.14817
 59 O     0.00020   -0.08377    2.60978
 60 O    -0.00039    0.09161   -0.07502
 61 Re    0.00142    0.04196   -0.02386
 62 Re   -0.00377   -0.00157    0.01119
 63 O     0.00843   -0.01004    0.01200
 64 O    -0.00670   -0.00953    0.01138
 65 O    -0.00127    0.07262   -0.16140
 66 O     0.00225    0.01835   -0.02556
 67 Re    0.00519   -0.00575   -0.02434
 68 Re    0.00618    0.26292    0.35035
 69 O    -0.06145   -0.03347    0.02866
 70 O     0.04680   -0.01518    0.01812
 71 O     0.00059    0.00591    0.05057
 72 N     0.02731   -0.05597    0.01696
 73 N     0.02290    0.00220    0.03656
 74 O     0.00691   -0.03684   -0.01718

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.429912    2.497364   27.131202    ( 0.0000,  0.0000,  0.0000)
  73 N      3.443038    3.453018   27.688533    ( 0.0000,  0.0000,  0.0000)
  74 O      3.490876    4.214947   24.438777    ( 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  10:19:26  -2.46   +inf  -606.413777    3      1      
iter:   2  10:23:04  -3.24  -3.05  -606.621804    2      1      
iter:   3  10:26:53  -3.64  -2.35  -606.414406    3      1      
iter:   4  10:30:45  -4.10  -3.05  -606.409412    3      1      
iter:   5  10:34:36  -3.82  -3.35  -606.404923    2      1      
iter:   6  10:38:30  -4.67  -3.79  -606.405016    2      1      
iter:   7  10:42:21  -5.33  -4.12  -606.405021    2      1      
iter:   8  10:46:13  -5.23  -4.13  -606.406891    2      1      
iter:   9  10:50:06  -5.13  -3.37  -606.405362    2      1      
iter:  10  10:53:57  -5.47  -3.67  -606.404955    2      1      
iter:  11  10:57:49  -5.93  -4.38  -606.404911    2      1      
iter:  12  11:01:42  -6.45  -4.31  -606.404963    2      1      
iter:  13  11:05:34  -6.66  -4.35  -606.404910    2      1      
iter:  14  11:09:25  -6.85  -4.60  -606.404912    2      1      
iter:  15  11:13:15  -6.61  -4.51  -606.404950    2      1      
iter:  16  11:16:55  -7.19  -4.45  -606.404918    2      1      
iter:  17  11:20:28  -7.27  -4.71  -606.404919    2      1      
iter:  18  11:24:02  -7.43  -4.79  -606.404946    2      1      

Converged after 18 iterations.

Dipole moment: (-56.486034, -36.792644, -0.282647) |e|*Ang

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

Kinetic:       +571.226932
Potential:     -663.181437
External:        +0.000000
XC:            -540.280717
Entropy (-ST):   -1.678175
Local:          +26.669364
--------------------------
Free energy:   -607.244034
Extrapolated:  -606.404946

Fermi level: -5.42721

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.47069    0.13489
  0   307     -5.46133    0.12988
  0   308     -5.45778    0.12796
  0   309     -5.42370    0.10916

  1   306     -5.64005    0.39717
  1   307     -5.59858    0.37658
  1   308     -5.54773    0.34198
  1   309     -5.52110    0.31949



Forces in eV/Ang:
  0 O    -0.00011    0.01069    0.07406
  1 Re    0.00020    0.12512   -2.93156
  2 Re    0.00006   -0.02649    1.94011
  3 O     3.38218    0.00175   -0.49024
  4 O    -3.38224    0.00173   -0.49027
  5 O    -0.00023   -0.10101    3.49302
  6 O     0.00004    0.10538   -3.00628
  7 Re   -0.00050   -0.04457   -0.25876
  8 Re    0.00060    0.27920   -1.12361
  9 O     3.44490   -0.06573   -0.16039
 10 O    -3.44450   -0.06553   -0.15931
 11 O     0.00040    0.22315    2.73800
 12 O    -0.00113    0.01463    0.21126
 13 Re    0.00328   -0.43197    0.19803
 14 Re   -0.00501   -0.00169    0.01995
 15 O    -0.03810    0.00439    0.02972
 16 O     0.04161    0.00413    0.02847
 17 O    -0.00103   -0.12955    0.93304
 18 O     0.00309    0.00044   -0.04539
 19 Re   -0.00152   -0.06030   -0.07647
 20 Re    0.00947   -0.21085   -2.60153
 21 O    -0.07533    0.27980    0.39026
 22 O     0.07641    0.28551    0.39141
 23 O    -0.00133   -0.01394    0.03506
 24 O     0.00002    0.01821    0.12514
 25 Re    0.00008   -0.07778   -2.98268
 26 Re   -0.00009   -0.00359    2.04679
 27 O     3.38684   -0.04301   -0.45113
 28 O    -3.38680   -0.04297   -0.45118
 29 O    -0.00007    0.07946    3.41974
 30 O     0.00016   -0.02826   -3.05117
 31 Re   -0.00034   -0.03645   -0.22306
 32 Re    0.00036   -0.23525   -1.09193
 33 O     3.57188   -0.03763   -0.26878
 34 O    -3.57157   -0.03773   -0.26800
 35 O     0.00053   -0.03417    2.89878
 36 O    -0.00045   -0.15589    0.21635
 37 Re    0.00375    0.54912   -0.47588
 38 Re   -0.00508   -0.03334    0.00765
 39 O    -0.01847   -0.00858    0.03038
 40 O     0.02120   -0.00871    0.02832
 41 O     0.00085   -0.07060    0.07317
 42 O     0.00334   -0.01446   -0.00900
 43 Re   -0.00173   -0.00995   -0.06969
 44 Re    0.00897    0.12673    0.00108
 45 O    -0.25895   -0.32900    0.28519
 46 O     0.26428   -0.33120    0.29218
 47 O    -0.00151    0.02951    0.00081
 48 O     0.00001   -0.03183    0.11556
 49 Re   -0.00005   -0.01755   -2.93413
 50 Re   -0.00000    0.02895    1.94038
 51 O     3.38136    0.04203   -0.45252
 52 O    -3.38132    0.04202   -0.45255
 53 O    -0.00021   -0.04619    3.49935
 54 O     0.00003   -0.06809   -3.00261
 55 Re   -0.00027    0.06232   -0.16886
 56 Re    0.00128    0.07033   -0.41612
 57 O     3.42545    0.09234   -0.14955
 58 O    -3.42525    0.09226   -0.14876
 59 O     0.00020   -0.08363    2.61092
 60 O    -0.00055    0.09131   -0.07449
 61 Re    0.00244    0.04253   -0.02685
 62 Re   -0.00378   -0.00188    0.01280
 63 O     0.00851   -0.01023    0.01244
 64 O    -0.00682   -0.00954    0.01160
 65 O    -0.00156    0.07114   -0.15712
 66 O     0.00246    0.01888   -0.02500
 67 Re    0.00196   -0.00514   -0.02564
 68 Re    0.00855    0.27103    0.34992
 69 O    -0.06498   -0.03816    0.03453
 70 O     0.05332   -0.02615    0.03018
 71 O     0.00065    0.00642    0.05034
 72 N     0.00084    0.15574    0.12604
 73 N     0.07127   -0.21893   -0.08631
 74 O     0.00862    0.03363    0.02925

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.433348    2.496538   27.128860    ( 0.0000,  0.0000,  0.0000)
  73 N      3.444193    3.450140   27.685306    ( 0.0000,  0.0000,  0.0000)
  74 O      3.491300    4.215978   24.438876    ( 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  11:54:59  -3.89   +inf  -606.465931    3      1      
iter:   2  11:58:52  -2.80  -2.61  -609.480576    3      1      
iter:   3  12:02:42  -3.13  -1.79  -606.412667    3      1      
iter:   4  12:06:32  -3.75  -3.21  -606.406683    3      1      
iter:   5  12:10:25  -4.31  -3.51  -606.406103    2      1      
iter:   6  12:14:17  -4.62  -4.02  -606.405719    2      1      
iter:   7  12:18:09  -4.90  -4.05  -606.405478    3      1      
iter:   8  12:21:59  -5.31  -4.07  -606.405378    2      1      
iter:   9  12:25:48  -5.43  -4.04  -606.405392    2      1      
iter:  10  12:29:28  -5.81  -3.93  -606.405218    2      1      
iter:  11  12:33:04  -5.88  -4.32  -606.405293    2      1      
iter:  12  12:36:40  -6.30  -4.37  -606.405190    2      1      
iter:  13  12:40:24  -6.57  -4.60  -606.405186    2      1      
iter:  14  12:44:15  -6.65  -4.68  -606.405173    2      1      
iter:  15  12:48:07  -6.86  -4.42  -606.405190    2      1      
iter:  16  12:51:57  -7.01  -4.37  -606.405154    2      1      
iter:  17  12:55:48  -7.11  -4.79  -606.405167    2      1      
iter:  18  12:59:37  -7.39  -4.70  -606.405142    2      1      
iter:  19  13:03:24  -7.51  -4.88  -606.405155    2      1      

Converged after 19 iterations.

Dipole moment: (-56.485960, -36.792554, -0.283137) |e|*Ang

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

Kinetic:       +571.542441
Potential:     -663.426315
External:        +0.000000
XC:            -540.351950
Entropy (-ST):   -1.678224
Local:          +26.669781
--------------------------
Free energy:   -607.244267
Extrapolated:  -606.405155

Fermi level: -5.42728

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.47059    0.13480
  0   307     -5.46150    0.12994
  0   308     -5.45763    0.12784
  0   309     -5.42402    0.10930

  1   306     -5.64003    0.39713
  1   307     -5.59845    0.37647
  1   308     -5.54795    0.34209
  1   309     -5.52115    0.31948



Forces in eV/Ang:
  0 O    -0.00011    0.01063    0.07413
  1 Re    0.00020    0.12487   -2.93074
  2 Re    0.00006   -0.02647    1.94034
  3 O     3.38221    0.00175   -0.49044
  4 O    -3.38227    0.00173   -0.49047
  5 O    -0.00023   -0.10102    3.49292
  6 O     0.00004    0.10531   -3.00560
  7 Re   -0.00050   -0.04460   -0.25841
  8 Re    0.00061    0.27896   -1.12326
  9 O     3.44455   -0.06583   -0.16017
 10 O    -3.44415   -0.06563   -0.15910
 11 O     0.00040    0.22321    2.73714
 12 O    -0.00112    0.01501    0.21083
 13 Re    0.00331   -0.43218    0.19656
 14 Re   -0.00505   -0.00186    0.01872
 15 O    -0.03791    0.00439    0.02924
 16 O     0.04143    0.00414    0.02801
 17 O    -0.00092   -0.12935    0.92998
 18 O     0.00306    0.00077   -0.04633
 19 Re   -0.00153   -0.06000   -0.07549
 20 Re    0.00971   -0.21128   -2.60461
 21 O    -0.07532    0.27914    0.39205
 22 O     0.07626    0.28480    0.39349
 23 O    -0.00106   -0.01500    0.03502
 24 O     0.00003    0.01818    0.12517
 25 Re    0.00007   -0.07774   -2.98196
 26 Re   -0.00009   -0.00358    2.04699
 27 O     3.38687   -0.04300   -0.45134
 28 O    -3.38684   -0.04297   -0.45139
 29 O    -0.00007    0.07945    3.41969
 30 O     0.00016   -0.02823   -3.05052
 31 Re   -0.00034   -0.03650   -0.22269
 32 Re    0.00035   -0.23499   -1.09162
 33 O     3.57160   -0.03764   -0.26861
 34 O    -3.57129   -0.03774   -0.26784
 35 O     0.00052   -0.03417    2.89786
 36 O    -0.00044   -0.15654    0.21586
 37 Re    0.00387    0.54921   -0.47791
 38 Re   -0.00512   -0.03329    0.00675
 39 O    -0.01845   -0.00849    0.03015
 40 O     0.02118   -0.00863    0.02810
 41 O     0.00082   -0.07067    0.07361
 42 O     0.00344   -0.01436   -0.00915
 43 Re   -0.00192   -0.00930   -0.07315
 44 Re    0.00981    0.12669    0.00951
 45 O    -0.25813   -0.32850    0.28538
 46 O     0.26370   -0.32943    0.29374
 47 O    -0.00085    0.03024    0.00083
 48 O     0.00001   -0.03177    0.11553
 49 Re   -0.00005   -0.01734   -2.93328
 50 Re   -0.00000    0.02894    1.94056
 51 O     3.38138    0.04204   -0.45272
 52 O    -3.38135    0.04203   -0.45274
 53 O    -0.00021   -0.04620    3.49954
 54 O     0.00003   -0.06805   -3.00194
 55 Re   -0.00027    0.06239   -0.16850
 56 Re    0.00129    0.07037   -0.41600
 57 O     3.42513    0.09245   -0.14939
 58 O    -3.42493    0.09236   -0.14860
 59 O     0.00020   -0.08372    2.61002
 60 O    -0.00056    0.09138   -0.07492
 61 Re    0.00259    0.04231   -0.02764
 62 Re   -0.00382   -0.00165    0.01169
 63 O     0.00845   -0.01031    0.01214
 64 O    -0.00678   -0.00960    0.01130
 65 O    -0.00152    0.07040   -0.16088
 66 O     0.00244    0.01824   -0.02587
 67 Re    0.00187   -0.00543   -0.02644
 68 Re    0.00887    0.27054    0.35264
 69 O    -0.06485   -0.03691    0.03511
 70 O     0.05346   -0.02607    0.03221
 71 O     0.00090    0.00665    0.05026
 72 N    -0.01574   -0.13271   -0.02659
 73 N     0.06936    0.06108    0.07531
 74 O     0.00479    0.02553    0.01734

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.433089    2.495037   27.128307    ( 0.0000,  0.0000,  0.0000)
  73 N      3.445430    3.449025   27.684944    ( 0.0000,  0.0000,  0.0000)
  74 O      3.491224    4.217214   24.439076    ( 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  13:16:41  -4.65   +inf  -606.416271    3      1      
iter:   2  13:20:32  -3.51  -2.99  -607.017584    3      1      
iter:   3  13:24:24  -3.76  -2.13  -606.405740    3      1      
iter:   4  13:28:16  -4.52  -3.92  -606.405383    2      1      
iter:   5  13:32:03  -5.02  -4.15  -606.405433    2      1      
iter:   6  13:35:36  -5.35  -4.37  -606.405354    2      1      
iter:   7  13:39:13  -5.68  -4.70  -606.405382    2      1      
iter:   8  13:43:02  -6.03  -4.80  -606.405390    2      1      
iter:   9  13:46:52  -6.14  -4.61  -606.405423    2      1      
iter:  10  13:50:44  -6.61  -4.33  -606.405370    2      1      
iter:  11  13:54:34  -6.88  -4.91  -606.405398    2      1      
iter:  12  13:58:26  -7.07  -4.72  -606.405373    2      1      
iter:  13  14:02:10  -7.25  -5.00  -606.405378    2      1      
iter:  14  14:05:55  -7.47  -5.13  -606.405375    2      1      

Converged after 14 iterations.

Dipole moment: (-56.486056, -36.793100, -0.281930) |e|*Ang

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

Kinetic:       +571.439732
Potential:     -663.345268
External:        +0.000000
XC:            -540.329475
Entropy (-ST):   -1.678252
Local:          +26.668762
--------------------------
Free energy:   -607.244501
Extrapolated:  -606.405375

Fermi level: -5.42637

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.46965    0.13479
  0   307     -5.46063    0.12996
  0   308     -5.45669    0.12783
  0   309     -5.42313    0.10931

  1   306     -5.63905    0.39710
  1   307     -5.59755    0.37648
  1   308     -5.54704    0.34210
  1   309     -5.52023    0.31948



Forces in eV/Ang:
  0 O    -0.00011    0.01069    0.07432
  1 Re    0.00020    0.12485   -2.93065
  2 Re    0.00006   -0.02647    1.94050
  3 O     3.38178    0.00175   -0.49008
  4 O    -3.38184    0.00173   -0.49011
  5 O    -0.00023   -0.10104    3.49269
  6 O     0.00004    0.10527   -3.00612
  7 Re   -0.00051   -0.04456   -0.25864
  8 Re    0.00061    0.27902   -1.12386
  9 O     3.44469   -0.06581   -0.16050
 10 O    -3.44429   -0.06561   -0.15943
 11 O     0.00040    0.22320    2.73670
 12 O    -0.00112    0.01496    0.21056
 13 Re    0.00332   -0.43225    0.19633
 14 Re   -0.00506   -0.00196    0.01801
 15 O    -0.03813    0.00438    0.02890
 16 O     0.04165    0.00413    0.02768
 17 O    -0.00089   -0.12917    0.93160
 18 O     0.00305    0.00055   -0.04610
 19 Re   -0.00150   -0.05992   -0.07582
 20 Re    0.00962   -0.21007   -2.59927
 21 O    -0.07489    0.27938    0.39052
 22 O     0.07584    0.28506    0.39201
 23 O    -0.00100   -0.01452    0.03724
 24 O     0.00003    0.01815    0.12534
 25 Re    0.00007   -0.07770   -2.98188
 26 Re   -0.00009   -0.00359    2.04712
 27 O     3.38645   -0.04303   -0.45098
 28 O    -3.38642   -0.04299   -0.45103
 29 O    -0.00007    0.07940    3.41950
 30 O     0.00016   -0.02824   -3.05095
 31 Re   -0.00034   -0.03654   -0.22297
 32 Re    0.00035   -0.23499   -1.09219
 33 O     3.57174   -0.03763   -0.26893
 34 O    -3.57143   -0.03773   -0.26815
 35 O     0.00052   -0.03415    2.89745
 36 O    -0.00044   -0.15640    0.21553
 37 Re    0.00387    0.54873   -0.47867
 38 Re   -0.00513   -0.03332    0.00599
 39 O    -0.01850   -0.00854    0.02986
 40 O     0.02122   -0.00868    0.02782
 41 O     0.00088   -0.06994    0.07417
 42 O     0.00344   -0.01415   -0.00930
 43 Re   -0.00181   -0.00918   -0.07227
 44 Re    0.01005    0.12564    0.02121
 45 O    -0.25838   -0.32760    0.28619
 46 O     0.26385   -0.32869    0.29447
 47 O    -0.00082    0.03016    0.00192
 48 O     0.00001   -0.03180    0.11569
 49 Re   -0.00005   -0.01737   -2.93321
 50 Re   -0.00000    0.02894    1.94072
 51 O     3.38096    0.04205   -0.45237
 52 O    -3.38093    0.04204   -0.45239
 53 O    -0.00021   -0.04612    3.49937
 54 O     0.00003   -0.06803   -3.00241
 55 Re   -0.00027    0.06240   -0.16877
 56 Re    0.00129    0.07032   -0.41665
 57 O     3.42527    0.09242   -0.14969
 58 O    -3.42507    0.09234   -0.14891
 59 O     0.00020   -0.08373    2.60949
 60 O    -0.00056    0.09147   -0.07541
 61 Re    0.00258    0.04247   -0.02742
 62 Re   -0.00383   -0.00150    0.01110
 63 O     0.00842   -0.01025    0.01176
 64 O    -0.00675   -0.00956    0.01093
 65 O    -0.00151    0.07088   -0.16009
 66 O     0.00242    0.01836   -0.02545
 67 Re    0.00194   -0.00570   -0.02602
 68 Re    0.00883    0.26943    0.35278
 69 O    -0.06384   -0.03639    0.03294
 70 O     0.05235   -0.02541    0.02993
 71 O     0.00094    0.00628    0.05179
 72 N    -0.00747   -0.07565    0.00992
 73 N     0.07843    0.00150    0.03939
 74 O     0.00367    0.01407    0.00966

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.431165    2.488325   27.126184    ( 0.0000,  0.0000,  0.0000)
  73 N      3.451805    3.443345   27.682931    ( 0.0000,  0.0000,  0.0000)
  74 O      3.490338    4.222790   24.440178    ( 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  14:22:19  -3.38   +inf  -606.427032    3      1      
iter:   2  14:26:11  -3.21  -2.85  -607.514148    3      1      
iter:   3  14:29:47  -3.51  -2.00  -606.410288    3      1      
iter:   4  14:33:22  -4.12  -3.23  -606.406391    3      1      
iter:   5  14:36:56  -4.67  -3.76  -606.406168    2      1      
iter:   6  14:40:40  -4.83  -3.94  -606.406070    2      1      
iter:   7  14:44:32  -5.21  -4.23  -606.406196    2      1      
iter:   8  14:48:26  -5.46  -4.22  -606.406210    2      1      
iter:   9  14:52:17  -5.97  -4.12  -606.406254    2      1      
iter:  10  14:56:08  -6.04  -3.93  -606.406072    2      1      
iter:  11  14:59:59  -6.30  -4.24  -606.406194    2      1      
iter:  12  15:03:52  -6.54  -4.27  -606.406105    2      1      
iter:  13  15:07:43  -6.52  -4.62  -606.406108    2      1      
iter:  14  15:11:34  -6.69  -4.57  -606.406140    2      1      
iter:  15  15:15:26  -7.16  -4.36  -606.406119    2      1      
iter:  16  15:19:08  -7.16  -4.63  -606.406120    2      1      
iter:  17  15:22:46  -7.32  -4.56  -606.406163    2      1      
iter:  18  15:26:25  -7.34  -4.66  -606.406130    2      1      
iter:  19  15:29:58  -7.55  -4.76  -606.406124    2      1      

Converged after 19 iterations.

Dipole moment: (-56.485919, -36.793598, -0.284410) |e|*Ang

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

Kinetic:       +571.025407
Potential:     -662.996852
External:        +0.000000
XC:            -540.262584
Entropy (-ST):   -1.678358
Local:          +26.667084
--------------------------
Free energy:   -607.245303
Extrapolated:  -606.406124

Fermi level: -5.42876

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.47200    0.13476
  0   307     -5.46307    0.12999
  0   308     -5.45900    0.12778
  0   309     -5.42564    0.10938

  1   306     -5.64141    0.39709
  1   307     -5.59986    0.37643
  1   308     -5.54948    0.34213
  1   309     -5.52262    0.31948



Forces in eV/Ang:
  0 O    -0.00010    0.01064    0.07447
  1 Re    0.00020    0.12451   -2.93053
  2 Re    0.00006   -0.02644    1.94117
  3 O     3.38197    0.00176   -0.48986
  4 O    -3.38202    0.00174   -0.48989
  5 O    -0.00023   -0.10106    3.49267
  6 O     0.00005    0.10529   -3.00644
  7 Re   -0.00051   -0.04461   -0.25876
  8 Re    0.00061    0.27900   -1.12358
  9 O     3.44457   -0.06583   -0.16029
 10 O    -3.44416   -0.06564   -0.15922
 11 O     0.00039    0.22320    2.73695
 12 O    -0.00112    0.01581    0.21123
 13 Re    0.00337   -0.43245    0.19595
 14 Re   -0.00505   -0.00188    0.01793
 15 O    -0.03805    0.00434    0.02894
 16 O     0.04156    0.00409    0.02772
 17 O    -0.00086   -0.12879    0.93176
 18 O     0.00302    0.00091   -0.04670
 19 Re   -0.00152   -0.06012   -0.07549
 20 Re    0.00900   -0.20638   -2.59840
 21 O    -0.07497    0.27934    0.38999
 22 O     0.07608    0.28507    0.39126
 23 O    -0.00130   -0.01524    0.03654
 24 O     0.00002    0.01812    0.12536
 25 Re    0.00008   -0.07743   -2.98180
 26 Re   -0.00009   -0.00355    2.04775
 27 O     3.38663   -0.04302   -0.45076
 28 O    -3.38660   -0.04299   -0.45082
 29 O    -0.00008    0.07934    3.41979
 30 O     0.00016   -0.02822   -3.05128
 31 Re   -0.00035   -0.03658   -0.22309
 32 Re    0.00038   -0.23479   -1.09194
 33 O     3.57172   -0.03762   -0.26876
 34 O    -3.57140   -0.03773   -0.26798
 35 O     0.00053   -0.03411    2.89757
 36 O    -0.00044   -0.15679    0.21574
 37 Re    0.00374    0.54660   -0.48096
 38 Re   -0.00511   -0.03338    0.00618
 39 O    -0.01858   -0.00856    0.02998
 40 O     0.02129   -0.00867    0.02797
 41 O     0.00137   -0.06834    0.07747
 42 O     0.00333   -0.01394   -0.00971
 43 Re   -0.00111   -0.00901   -0.07322
 44 Re    0.00970    0.12984    0.09532
 45 O    -0.25917   -0.32259    0.28988
 46 O     0.26395   -0.32533    0.29669
 47 O    -0.00116    0.03045    0.00043
 48 O     0.00001   -0.03175    0.11568
 49 Re   -0.00005   -0.01731   -2.93309
 50 Re   -0.00000    0.02889    1.94133
 51 O     3.38112    0.04204   -0.45214
 52 O    -3.38109    0.04203   -0.45216
 53 O    -0.00021   -0.04600    3.49966
 54 O     0.00003   -0.06800   -3.00270
 55 Re   -0.00028    0.06244   -0.16882
 56 Re    0.00128    0.07016   -0.41631
 57 O     3.42524    0.09244   -0.14951
 58 O    -3.42504    0.09236   -0.14873
 59 O     0.00020   -0.08378    2.60972
 60 O    -0.00053    0.09132   -0.07508
 61 Re    0.00235    0.04257   -0.02557
 62 Re   -0.00382   -0.00151    0.01081
 63 O     0.00841   -0.01012    0.01163
 64 O    -0.00673   -0.00946    0.01084
 65 O    -0.00147    0.07191   -0.16112
 66 O     0.00239    0.01805   -0.02577
 67 Re    0.00246   -0.00596   -0.02472
 68 Re    0.00832    0.26497    0.34978
 69 O    -0.06132   -0.03359    0.02853
 70 O     0.04911   -0.02097    0.02395
 71 O     0.00081    0.00648    0.05025
 72 N     0.00234    0.02471    0.05945
 73 N     0.00839   -0.14554   -0.06639
 74 O     0.00811   -0.06320   -0.07747

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.431868    2.496773   27.137526    ( 0.0000,  0.0000,  0.0000)
  73 N      3.451751    3.454350   27.690986    ( 0.0000,  0.0000,  0.0000)
  74 O      3.492523    4.216568   24.440015    ( 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  15:52:05  -3.05   +inf  -606.415431    2      1      
iter:   2  15:55:57  -3.52  -3.05  -606.758134    3      1      
iter:   3  15:59:49  -3.87  -2.24  -606.409863    3      1      
iter:   4  16:03:42  -4.33  -3.15  -606.406710    3      1      
iter:   5  16:07:33  -4.52  -3.84  -606.405677    2      1      
iter:   6  16:11:25  -4.67  -3.96  -606.405630    2      1      
iter:   7  16:15:16  -5.65  -4.36  -606.405717    2      1      
iter:   8  16:19:06  -5.98  -4.43  -606.406187    2      1      
iter:   9  16:22:57  -5.86  -3.65  -606.405896    2      1      
iter:  10  16:26:41  -5.97  -3.86  -606.405988    2      1      
iter:  11  16:30:16  -6.08  -4.00  -606.405719    2      1      
iter:  12  16:33:50  -6.49  -4.45  -606.405726    2      1      
iter:  13  16:37:23  -6.86  -4.68  -606.405698    2      1      
iter:  14  16:40:57  -7.13  -4.81  -606.405705    2      1      
iter:  15  16:44:33  -7.30  -4.52  -606.405695    2      1      
iter:  16  16:48:17  -7.38  -4.55  -606.405725    2      1      
iter:  17  16:52:02  -7.87  -4.71  -606.405694    2      1      

Converged after 17 iterations.

Dipole moment: (-56.486151, -36.793102, -0.283809) |e|*Ang

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

Kinetic:       +571.040530
Potential:     -663.019516
External:        +0.000000
XC:            -540.257188
Entropy (-ST):   -1.678401
Local:          +26.669680
--------------------------
Free energy:   -607.244895
Extrapolated:  -606.405694

Fermi level: -5.42830

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.47148    0.13474
  0   307     -5.46266    0.13002
  0   308     -5.45851    0.12777
  0   309     -5.42519    0.10938

  1   306     -5.64085    0.39705
  1   307     -5.59941    0.37644
  1   308     -5.54905    0.34216
  1   309     -5.52216    0.31948



Forces in eV/Ang:
  0 O    -0.00012    0.01069    0.07432
  1 Re    0.00021    0.12478   -2.93087
  2 Re    0.00006   -0.02643    1.94074
  3 O     3.38167    0.00175   -0.48996
  4 O    -3.38173    0.00173   -0.48999
  5 O    -0.00023   -0.10103    3.49288
  6 O     0.00003    0.10514   -3.00705
  7 Re   -0.00050   -0.04457   -0.25928
  8 Re    0.00060    0.27895   -1.12361
  9 O     3.44459   -0.06584   -0.16079
 10 O    -3.44420   -0.06564   -0.15972
 11 O     0.00040    0.22319    2.73693
 12 O    -0.00111    0.01524    0.21069
 13 Re    0.00325   -0.43218    0.19604
 14 Re   -0.00507   -0.00206    0.01751
 15 O    -0.03805    0.00445    0.02822
 16 O     0.04159    0.00418    0.02699
 17 O    -0.00085   -0.12978    0.93050
 18 O     0.00310    0.00083   -0.04630
 19 Re   -0.00143   -0.05999   -0.07507
 20 Re    0.01013   -0.21108   -2.60412
 21 O    -0.07488    0.27925    0.39025
 22 O     0.07564    0.28484    0.39199
 23 O    -0.00091   -0.01493    0.03628
 24 O     0.00003    0.01819    0.12535
 25 Re    0.00007   -0.07770   -2.98215
 26 Re   -0.00009   -0.00359    2.04741
 27 O     3.38632   -0.04301   -0.45087
 28 O    -3.38628   -0.04298   -0.45091
 29 O    -0.00006    0.07943    3.41968
 30 O     0.00016   -0.02820   -3.05194
 31 Re   -0.00033   -0.03657   -0.22354
 32 Re    0.00030   -0.23490   -1.09191
 33 O     3.57163   -0.03764   -0.26922
 34 O    -3.57131   -0.03772   -0.26845
 35 O     0.00052   -0.03413    2.89746
 36 O    -0.00042   -0.15664    0.21588
 37 Re    0.00406    0.54877   -0.47907
 38 Re   -0.00513   -0.03321    0.00631
 39 O    -0.01829   -0.00858    0.02904
 40 O     0.02104   -0.00876    0.02693
 41 O    -0.00009   -0.07015    0.07670
 42 O     0.00360   -0.01394   -0.00906
 43 Re   -0.00259   -0.00827   -0.07305
 44 Re    0.00918    0.13799    0.05412
 45 O    -0.25699   -0.32953    0.28371
 46 O     0.26366   -0.32786    0.29426
 47 O    -0.00000    0.03048    0.00096
 48 O     0.00002   -0.03183    0.11571
 49 Re   -0.00006   -0.01727   -2.93345
 50 Re   -0.00001    0.02889    1.94096
 51 O     3.38085    0.04204   -0.45224
 52 O    -3.38081    0.04204   -0.45227
 53 O    -0.00020   -0.04617    3.49965
 54 O     0.00003   -0.06791   -3.00332
 55 Re   -0.00026    0.06245   -0.16934
 56 Re    0.00129    0.07033   -0.41629
 57 O     3.42517    0.09245   -0.15002
 58 O    -3.42497    0.09235   -0.14923
 59 O     0.00021   -0.08375    2.60958
 60 O    -0.00059    0.09124   -0.07511
 61 Re    0.00291    0.04279   -0.02787
 62 Re   -0.00384   -0.00145    0.01096
 63 O     0.00847   -0.01024    0.01111
 64 O    -0.00682   -0.00949    0.01019
 65 O    -0.00155    0.07057   -0.16049
 66 O     0.00247    0.01793   -0.02569
 67 Re    0.00133   -0.00616   -0.02565
 68 Re    0.00954    0.26802    0.35582
 69 O    -0.06432   -0.03642    0.03294
 70 O     0.05406   -0.02822    0.03257
 71 O     0.00112    0.00629    0.05145
 72 N     0.00375    0.16788    0.07532
 73 N     0.05763   -0.16800   -0.09694
 74 O    -0.00849    0.03649   -0.03012

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.431880    2.496852   27.138076    ( 0.0000,  0.0000,  0.0000)
  73 N      3.453877    3.454249   27.690929    ( 0.0000,  0.0000,  0.0000)
  74 O      3.492321    4.217518   24.439971    ( 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  17:15:51  -4.68   +inf  -606.419662    2      1      
iter:   2  17:19:42  -3.48  -2.96  -607.078873    3      1      
iter:   3  17:23:34  -3.73  -2.10  -606.407095    3      1      
iter:   4  17:27:25  -4.37  -3.39  -606.406189    3      1      
iter:   5  17:31:16  -4.94  -4.29  -606.406066    2      1      
iter:   6  17:34:52  -5.35  -4.55  -606.405996    2      1      
iter:   7  17:38:28  -5.66  -4.67  -606.405935    2      1      
iter:   8  17:42:02  -5.94  -4.85  -606.405932    2      1      
iter:   9  17:45:38  -6.42  -4.61  -606.405920    2      1      
iter:  10  17:49:27  -6.61  -4.46  -606.405896    2      1      
iter:  11  17:53:19  -6.76  -4.85  -606.405907    2      1      
iter:  12  17:57:12  -7.15  -4.90  -606.405894    2      1      
iter:  13  18:01:03  -7.29  -5.04  -606.405906    2      1      
iter:  14  18:04:45  -7.50  -5.29  -606.405910    2      1      

Converged after 14 iterations.

Dipole moment: (-56.486247, -36.792596, -0.284969) |e|*Ang

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

Kinetic:       +571.125111
Potential:     -663.089335
External:        +0.000000
XC:            -540.272424
Entropy (-ST):   -1.678358
Local:          +26.669918
--------------------------
Free energy:   -607.245089
Extrapolated:  -606.405910

Fermi level: -5.42920

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.47246    0.13478
  0   307     -5.46348    0.12997
  0   308     -5.45950    0.12782
  0   309     -5.42599    0.10933

  1   306     -5.64184    0.39709
  1   307     -5.60036    0.37647
  1   308     -5.54988    0.34211
  1   309     -5.52307    0.31948


